Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/512969/Gau-9545.inp" -scrdir="/scratch/webmo-13362/512969/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9546. 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 30-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent=Water ) Geom=Connectivity ---------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- C4H9Cl tert-butyl chloride scan in H2O -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.52632 B2 1.09386 B3 1.09386 B4 1.09698 B5 1.52632 B6 1.09386 B7 1.09698 B8 1.09386 B9 1.52632 B10 1.09386 B11 1.09386 B12 1.09698 B13 1.888 A1 111.31979 A2 111.31979 A3 108.78857 A4 112.16598 A5 111.31976 A6 108.78857 A7 111.31983 A8 112.16598 A9 111.31976 A10 111.31983 A11 108.78857 A12 106.61966 D1 121.63872 D2 -119.18064 D3 -177.17299 D4 177.17301 D5 -63.64637 D6 55.53431 D7 55.53427 D8 -177.17301 D9 -55.53431 D10 63.64637 D11 -60.81936 The following ModRedundant input section has been read: B 1 14 S 50 0.0280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 estimate D2E/DX2 ! ! R2 R(1,6) 1.5263 estimate D2E/DX2 ! ! R3 R(1,10) 1.5263 estimate D2E/DX2 ! ! R4 R(1,14) 1.888 Scan ! ! R5 R(2,3) 1.0939 estimate D2E/DX2 ! ! R6 R(2,4) 1.0939 estimate D2E/DX2 ! ! R7 R(2,5) 1.097 estimate D2E/DX2 ! ! R8 R(6,7) 1.0939 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.0939 estimate D2E/DX2 ! ! R11 R(10,11) 1.0939 estimate D2E/DX2 ! ! R12 R(10,12) 1.0939 estimate D2E/DX2 ! ! R13 R(10,13) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.166 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.166 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.6197 estimate D2E/DX2 ! ! A4 A(6,1,10) 112.166 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.6197 estimate D2E/DX2 ! ! A6 A(10,1,14) 106.6197 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3198 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3198 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.7886 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.8467 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.2339 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2339 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.3198 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.7886 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.3198 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.2339 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8467 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.2339 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.3198 estimate D2E/DX2 ! ! A20 A(1,10,12) 111.3198 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.7886 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.8467 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.2339 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.2339 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -177.173 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -55.5343 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 63.6464 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 55.5343 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 177.173 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -63.6464 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.8194 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.8194 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 177.173 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -63.6464 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 55.5343 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -55.5343 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 63.6463 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -177.173 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.8194 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.8193 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -177.173 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -55.5343 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 63.6464 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 55.5343 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 177.173 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -63.6463 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.8194 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.8193 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 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 optimizations in scan= 51 Number of steps in this run= 74 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 1.526318 3 1 0 1.019003 0.000000 1.924016 4 1 0 -0.534530 0.867551 1.924016 5 1 0 -0.506350 -0.906726 1.879631 6 6 0 -1.411794 0.069715 -0.575866 7 1 0 -1.393648 0.119138 -1.668459 8 1 0 -1.958220 -0.835032 -0.282225 9 1 0 -1.955523 0.937720 -0.191866 10 6 0 0.799927 -1.165393 -0.575866 11 1 0 0.832485 -1.124018 -1.668459 12 1 0 1.824141 -1.172987 -0.191866 13 1 0 0.316283 -2.105201 -0.282225 14 17 0 0.882067 1.579526 -0.540000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526318 0.000000 3 H 2.177201 1.093860 0.000000 4 H 2.177201 1.093860 1.779356 0.000000 5 H 2.147453 1.096984 1.775056 1.775056 0.000000 6 C 1.526318 2.533219 3.487556 2.766865 2.793337 7 H 2.177201 3.487556 4.329082 3.768830 3.798504 8 H 2.147453 2.793337 3.798504 3.129406 2.605127 9 H 2.177201 2.766866 3.768830 2.549726 3.129407 10 C 1.526318 2.533219 2.766865 3.487556 2.793337 11 H 2.177201 3.487556 3.768830 4.329082 3.798504 12 H 2.177201 2.766866 2.549726 3.768830 3.129407 13 H 2.147453 2.793337 3.129406 3.798504 2.605127 14 Cl 1.888000 2.746382 2.930022 2.930022 3.736812 6 7 8 9 10 6 C 0.000000 7 H 1.093861 0.000000 8 H 1.096984 1.775057 0.000000 9 H 1.093860 1.779356 1.775056 0.000000 10 C 2.533220 2.766866 2.793338 3.487556 0.000000 11 H 2.766866 2.549726 3.129407 3.768830 1.093861 12 H 3.487556 3.768830 3.798504 4.329082 1.093860 13 H 2.793338 3.129407 2.605128 3.798504 1.096984 14 Cl 2.746382 2.930022 3.736812 2.930022 2.746382 11 12 13 14 11 H 0.000000 12 H 1.779356 0.000000 13 H 1.775057 1.775056 0.000000 14 Cl 2.930022 2.930022 3.736812 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C3V[C3(CCl),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 Rotational constants (GHZ): 4.4931899 2.9269455 2.9269449 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6223816450 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 C 2 1.9255 1.100 0.000000 0.000000 1.526318 3 H 3 1.4430 1.100 1.019003 0.000000 1.924016 4 H 4 1.4430 1.100 -0.534530 0.867551 1.924016 5 H 5 1.4430 1.100 -0.506350 -0.906726 1.879631 6 C 6 1.9255 1.100 -1.411794 0.069715 -0.575866 7 H 7 1.4430 1.100 -1.393648 0.119138 -1.668459 8 H 8 1.4430 1.100 -1.958220 -0.835032 -0.282225 9 H 9 1.4430 1.100 -1.955523 0.937720 -0.191866 10 C 10 1.9255 1.100 0.799927 -1.165393 -0.575866 11 H 11 1.4430 1.100 0.832485 -1.124018 -1.668459 12 H 12 1.4430 1.100 1.824141 -1.172987 -0.191866 13 H 13 1.4430 1.100 0.316283 -2.105201 -0.282225 14 Cl 14 1.9735 1.100 0.882067 1.579526 -0.540000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 3616812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 660. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 1073 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 660. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 723 464. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -618.063260694 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.52521 -10.26248 -10.18481 -10.18481 -10.18480 Alpha occ. eigenvalues -- -9.44167 -7.20475 -7.19626 -7.19626 -0.86011 Alpha occ. eigenvalues -- -0.76372 -0.69812 -0.69812 -0.54989 -0.46677 Alpha occ. eigenvalues -- -0.45069 -0.45069 -0.40020 -0.40019 -0.37478 Alpha occ. eigenvalues -- -0.35315 -0.35315 -0.34600 -0.29487 -0.29486 Alpha virt. eigenvalues -- 0.00975 0.08517 0.14638 0.14638 0.14842 Alpha virt. eigenvalues -- 0.15930 0.15930 0.18940 0.18941 0.20568 Alpha virt. eigenvalues -- 0.22061 0.23352 0.23353 0.36884 0.42615 Alpha virt. eigenvalues -- 0.46778 0.46779 0.49666 0.49667 0.54179 Alpha virt. eigenvalues -- 0.54179 0.55611 0.68459 0.68459 0.69854 Alpha virt. eigenvalues -- 0.71968 0.71968 0.73552 0.85658 0.87924 Alpha virt. eigenvalues -- 0.87925 0.89026 0.90410 0.90410 0.91398 Alpha virt. eigenvalues -- 0.92092 0.93874 0.93874 0.94649 0.98223 Alpha virt. eigenvalues -- 0.98224 1.05301 1.05301 1.17378 1.41888 Alpha virt. eigenvalues -- 1.41888 1.44506 1.44506 1.63077 1.71300 Alpha virt. eigenvalues -- 1.83036 1.83036 1.89901 1.96393 1.96393 Alpha virt. eigenvalues -- 2.07581 2.07581 2.10665 2.22550 2.23798 Alpha virt. eigenvalues -- 2.23798 2.25481 2.45360 2.48945 2.48945 Alpha virt. eigenvalues -- 2.68223 2.68223 4.11625 4.28042 4.28042 Alpha virt. eigenvalues -- 4.29397 4.54904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947092 0.368175 -0.030368 -0.030364 -0.027535 0.368180 2 C 0.368175 5.147111 0.372811 0.372814 0.363512 -0.059143 3 H -0.030368 0.372811 0.541808 -0.027436 -0.026752 0.005144 4 H -0.030364 0.372814 -0.027436 0.541779 -0.026746 -0.004232 5 H -0.027535 0.363512 -0.026752 -0.026746 0.546222 -0.003440 6 C 0.368180 -0.059143 0.005144 -0.004232 -0.003440 5.147030 7 H -0.030357 0.005143 -0.000172 -0.000041 -0.000052 0.372815 8 H -0.027539 -0.003441 -0.000052 -0.000035 0.002090 0.363505 9 H -0.030366 -0.004232 -0.000041 0.003777 -0.000035 0.372816 10 C 0.368167 -0.059140 -0.004231 0.005143 -0.003438 -0.059143 11 H -0.030360 0.005143 -0.000041 -0.000172 -0.000052 -0.004231 12 H -0.030367 -0.004231 0.003777 -0.000041 -0.000035 0.005143 13 H -0.027545 -0.003440 -0.000035 -0.000052 0.002091 -0.003440 14 Cl 0.241457 -0.069296 -0.001333 -0.001330 0.005277 -0.069297 7 8 9 10 11 12 1 C -0.030357 -0.027539 -0.030366 0.368167 -0.030360 -0.030367 2 C 0.005143 -0.003441 -0.004232 -0.059140 0.005143 -0.004231 3 H -0.000172 -0.000052 -0.000041 -0.004231 -0.000041 0.003777 4 H -0.000041 -0.000035 0.003777 0.005143 -0.000172 -0.000041 5 H -0.000052 0.002090 -0.000035 -0.003438 -0.000052 -0.000035 6 C 0.372815 0.363505 0.372816 -0.059143 -0.004231 0.005143 7 H 0.541761 -0.026753 -0.027434 -0.004232 0.003776 -0.000041 8 H -0.026753 0.546310 -0.026753 -0.003439 -0.000035 -0.000052 9 H -0.027434 -0.026753 0.541800 0.005144 -0.000041 -0.000172 10 C -0.004232 -0.003439 0.005144 5.147080 0.372817 0.372819 11 H 0.003776 -0.000035 -0.000041 0.372817 0.541752 -0.027432 12 H -0.000041 -0.000052 -0.000172 0.372819 -0.027432 0.541764 13 H -0.000035 0.002092 -0.000052 0.363505 -0.026750 -0.026753 14 Cl -0.001333 0.005277 -0.001329 -0.069288 -0.001331 -0.001331 13 14 1 C -0.027545 0.241457 2 C -0.003440 -0.069296 3 H -0.000035 -0.001333 4 H -0.000052 -0.001330 5 H 0.002091 0.005277 6 C -0.003440 -0.069297 7 H -0.000035 -0.001333 8 H 0.002092 0.005277 9 H -0.000052 -0.001329 10 C 0.363505 -0.069288 11 H -0.026750 -0.001331 12 H -0.026753 -0.001331 13 H 0.546330 0.005277 14 Cl 0.005277 17.143207 Mulliken charges: 1 1 C -0.028271 2 C -0.431788 3 H 0.166922 4 H 0.166934 5 H 0.168892 6 C -0.431708 7 H 0.166955 8 H 0.168825 9 H 0.166917 10 C -0.431764 11 H 0.166956 12 H 0.166952 13 H 0.168806 14 Cl -0.184628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028271 2 C 0.070961 6 C 0.070988 10 C 0.070950 14 Cl -0.184628 Electronic spatial extent (au): = 607.0547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5577 Y= -2.7893 Z= 0.9533 Tot= 3.3340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7223 YY= -42.2429 ZZ= -39.0078 XY= -2.0449 XZ= 0.6987 YZ= 1.2517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6021 YY= -1.9185 ZZ= 1.3165 XY= -2.0449 XZ= 0.6987 YZ= 1.2517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8961 YYY= -41.1506 ZZZ= 11.8701 XYY= -9.6786 XXY= -13.6007 XXZ= 5.2851 XZZ= -7.2039 YZZ= -12.8992 YYZ= 5.9709 XYZ= 0.5566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.2997 YYYY= -323.4021 ZZZZ= -227.1587 XXXY= -31.7584 XXXZ= 11.6171 YYYX= -27.5617 YYYZ= 16.9707 ZZZX= 11.1844 ZZZY= 20.0295 XXYY= -94.2081 XXZZ= -79.9397 YYZZ= -92.9482 XXYZ= 5.7766 YYXZ= 1.0852 ZZXY= -10.5566 N-N= 2.386223816450D+02 E-N=-1.935514204865D+03 KE= 6.150124531461D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010016 -0.000006687 -0.000001326 2 6 -0.000000897 0.000002135 -0.000043423 3 1 0.000009109 -0.000010679 0.000005039 4 1 -0.000014607 0.000007756 0.000007172 5 1 0.000001287 0.000020554 0.000041540 6 6 0.000046575 0.000008556 0.000008155 7 1 0.000007760 -0.000004881 -0.000011693 8 1 -0.000061777 -0.000002930 -0.000026093 9 1 -0.000007428 0.000001409 0.000011350 10 6 -0.000029839 0.000036536 0.000017851 11 1 -0.000013827 -0.000011029 -0.000010706 12 1 0.000011366 -0.000010039 0.000016075 13 1 0.000044988 -0.000054315 -0.000004858 14 17 0.000017305 0.000023614 -0.000009082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061777 RMS 0.000022548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094465 RMS 0.000024141 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.00418 0.00418 0.03950 0.05491 Eigenvalues --- 0.05491 0.05491 0.05808 0.05808 0.05808 Eigenvalues --- 0.07082 0.07082 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18658 0.18658 0.29766 0.29766 Eigenvalues --- 0.29766 0.34018 0.34018 0.34018 0.34370 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.34370 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68595544D-07 EMin= 4.17815113D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080640 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88432 0.00001 0.00000 0.00004 0.00004 2.88436 R2 2.88432 0.00002 0.00000 0.00007 0.00007 2.88440 R3 2.88432 0.00003 0.00000 0.00009 0.00009 2.88441 R4 3.56780 0.00003 0.00000 0.00000 -0.00000 3.56780 R5 2.06710 0.00001 0.00000 0.00003 0.00003 2.06713 R6 2.06710 0.00001 0.00000 0.00004 0.00004 2.06713 R7 2.07300 -0.00000 0.00000 -0.00001 -0.00001 2.07299 R8 2.06710 0.00001 0.00000 0.00003 0.00003 2.06712 R9 2.07300 0.00003 0.00000 0.00008 0.00008 2.07308 R10 2.06710 0.00001 0.00000 0.00003 0.00003 2.06713 R11 2.06710 0.00001 0.00000 0.00004 0.00004 2.06713 R12 2.06710 0.00002 0.00000 0.00004 0.00004 2.06714 R13 2.07300 0.00002 0.00000 0.00007 0.00007 2.07307 A1 1.95767 0.00001 0.00000 0.00020 0.00020 1.95786 A2 1.95767 -0.00001 0.00000 0.00011 0.00011 1.95778 A3 1.86086 -0.00001 0.00000 -0.00021 -0.00021 1.86066 A4 1.95767 0.00002 0.00000 0.00023 0.00023 1.95790 A5 1.86086 -0.00001 0.00000 -0.00022 -0.00022 1.86064 A6 1.86086 -0.00001 0.00000 -0.00018 -0.00018 1.86068 A7 1.94290 -0.00001 0.00000 -0.00007 -0.00007 1.94282 A8 1.94290 -0.00000 0.00000 -0.00001 -0.00001 1.94289 A9 1.89872 0.00006 0.00000 0.00040 0.00040 1.89911 A10 1.89973 0.00000 0.00000 0.00001 0.00001 1.89974 A11 1.88904 -0.00003 0.00000 -0.00015 -0.00015 1.88889 A12 1.88904 -0.00003 0.00000 -0.00018 -0.00018 1.88886 A13 1.94290 -0.00002 0.00000 -0.00015 -0.00015 1.94275 A14 1.89872 0.00009 0.00000 0.00062 0.00062 1.89934 A15 1.94290 -0.00002 0.00000 -0.00012 -0.00012 1.94278 A16 1.88904 -0.00003 0.00000 -0.00015 -0.00015 1.88889 A17 1.89973 0.00001 0.00000 -0.00002 -0.00002 1.89971 A18 1.88904 -0.00004 0.00000 -0.00018 -0.00018 1.88886 A19 1.94290 -0.00002 0.00000 -0.00010 -0.00010 1.94280 A20 1.94290 -0.00001 0.00000 -0.00012 -0.00012 1.94278 A21 1.89872 0.00009 0.00000 0.00062 0.00062 1.89934 A22 1.89973 0.00001 0.00000 -0.00000 -0.00000 1.89973 A23 1.88904 -0.00003 0.00000 -0.00013 -0.00013 1.88891 A24 1.88904 -0.00004 0.00000 -0.00028 -0.00028 1.88875 D1 -3.09225 0.00001 0.00000 -0.00011 -0.00011 -3.09236 D2 -0.96926 0.00001 0.00000 -0.00015 -0.00015 -0.96941 D3 1.11084 0.00001 0.00000 -0.00013 -0.00013 1.11071 D4 0.96926 -0.00001 0.00000 -0.00067 -0.00067 0.96858 D5 3.09225 -0.00002 0.00000 -0.00072 -0.00072 3.09153 D6 -1.11084 -0.00001 0.00000 -0.00069 -0.00069 -1.11153 D7 -1.06150 -0.00000 0.00000 -0.00039 -0.00039 -1.06189 D8 1.06150 -0.00000 0.00000 -0.00044 -0.00044 1.06106 D9 -3.14159 -0.00000 0.00000 -0.00041 -0.00041 3.14118 D10 3.09225 -0.00002 0.00000 -0.00118 -0.00118 3.09107 D11 -1.11084 -0.00001 0.00000 -0.00106 -0.00106 -1.11190 D12 0.96926 -0.00001 0.00000 -0.00097 -0.00097 0.96829 D13 -0.96926 -0.00000 0.00000 -0.00068 -0.00068 -0.96994 D14 1.11084 0.00000 0.00000 -0.00056 -0.00056 1.11028 D15 -3.09225 0.00001 0.00000 -0.00046 -0.00046 -3.09272 D16 1.06150 -0.00001 0.00000 -0.00090 -0.00090 1.06059 D17 -3.14159 -0.00000 0.00000 -0.00079 -0.00079 3.14080 D18 -1.06150 0.00000 0.00000 -0.00069 -0.00069 -1.06219 D19 -3.09225 0.00001 0.00000 -0.00099 -0.00099 -3.09324 D20 -0.96926 0.00000 0.00000 -0.00114 -0.00114 -0.97040 D21 1.11084 0.00000 0.00000 -0.00117 -0.00117 1.10967 D22 0.96926 -0.00001 0.00000 -0.00153 -0.00153 0.96772 D23 3.09225 -0.00002 0.00000 -0.00169 -0.00169 3.09056 D24 -1.11084 -0.00002 0.00000 -0.00171 -0.00171 -1.11255 D25 -1.06150 -0.00000 0.00000 -0.00128 -0.00128 -1.06278 D26 1.06150 -0.00001 0.00000 -0.00144 -0.00144 1.06006 D27 3.14159 -0.00001 0.00000 -0.00146 -0.00146 3.14013 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-1.843100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000170 -0.000281 0.000087 2 6 0 -0.000093 -0.000026 1.526426 3 1 0 1.018976 -0.000399 1.924006 4 1 0 -0.534199 0.867867 1.924004 5 1 0 -0.506765 -0.906339 1.880326 6 6 0 -1.411894 0.069795 -0.576010 7 1 0 -1.393370 0.120216 -1.668565 8 1 0 -1.958875 -0.835043 -0.283527 9 1 0 -1.955632 0.937550 -0.191416 10 6 0 0.799999 -1.165561 -0.575798 11 1 0 0.831525 -1.124722 -1.668461 12 1 0 1.824593 -1.172104 -0.192725 13 1 0 0.317756 -2.105878 -0.281353 14 17 0 0.881988 1.579217 -0.539848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526339 0.000000 3 H 2.177182 1.093879 0.000000 4 H 2.177228 1.093881 1.779392 0.000000 5 H 2.147761 1.096980 1.774970 1.774955 0.000000 6 C 1.526356 2.533435 3.487712 2.767189 2.793865 7 H 2.177138 3.487642 4.329033 3.768781 3.799278 8 H 2.147974 2.794640 3.799661 3.130941 2.606907 9 H 2.177161 2.766616 3.768693 2.549574 3.129098 10 C 1.526366 2.533370 2.766689 3.487681 2.794167 11 H 2.177186 3.487669 3.768960 4.329135 3.799026 12 H 2.177179 2.767440 2.549992 3.769074 3.131038 13 H 2.147982 2.793511 3.128635 3.799024 2.606067 14 Cl 1.888000 2.746190 2.929936 2.929534 3.736825 6 7 8 9 10 6 C 0.000000 7 H 1.093875 0.000000 8 H 1.097026 1.775006 0.000000 9 H 1.093876 1.779367 1.774988 0.000000 10 C 2.533490 2.767351 2.793930 3.487740 0.000000 11 H 2.766450 2.549515 3.128624 3.768670 1.093881 12 H 3.487702 3.768751 3.799537 4.329058 1.093883 13 H 2.795007 3.131741 2.607312 3.799847 1.097019 14 Cl 2.746189 2.929153 3.736958 2.930056 2.746237 11 12 13 14 11 H 0.000000 12 H 1.779389 0.000000 13 H 1.775019 1.774921 0.000000 14 Cl 2.930460 2.928953 3.736990 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4923367 2.9272593 2.9271535 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 238.6207774279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000170 -0.000281 0.000087 2 C 2 1.9255 1.100 -0.000093 -0.000026 1.526426 3 H 3 1.4430 1.100 1.018976 -0.000399 1.924006 4 H 4 1.4430 1.100 -0.534199 0.867867 1.924004 5 H 5 1.4430 1.100 -0.506765 -0.906339 1.880326 6 C 6 1.9255 1.100 -1.411894 0.069795 -0.576010 7 H 7 1.4430 1.100 -1.393370 0.120216 -1.668565 8 H 8 1.4430 1.100 -1.958875 -0.835043 -0.283527 9 H 9 1.4430 1.100 -1.955632 0.937550 -0.191416 10 C 10 1.9255 1.100 0.799999 -1.165561 -0.575798 11 H 11 1.4430 1.100 0.831525 -1.124722 -1.668461 12 H 12 1.4430 1.100 1.824593 -1.172104 -0.192725 13 H 13 1.4430 1.100 0.317756 -2.105878 -0.281353 14 Cl 14 1.9735 1.100 0.881988 1.579217 -0.539848 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000126 -0.000253 0.000102 Rot= 1.000000 -0.000001 0.000018 0.000013 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3616812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 830 375. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 1096 1093. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -618.063260900 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028804 -0.000047751 0.000016858 2 6 -0.000001327 0.000002798 -0.000018216 3 1 0.000000367 -0.000001016 0.000001118 4 1 -0.000001806 0.000004265 -0.000003014 5 1 -0.000005390 0.000003937 0.000005298 6 6 0.000021703 0.000000815 0.000000892 7 1 0.000003923 -0.000003579 -0.000002782 8 1 -0.000003495 0.000001431 -0.000004292 9 1 -0.000000432 0.000001759 0.000000738 10 6 -0.000010526 0.000014108 0.000010204 11 1 -0.000001991 -0.000006014 -0.000000679 12 1 -0.000000250 -0.000002991 0.000006768 13 1 0.000004457 -0.000003676 0.000005887 14 17 0.000023571 0.000035914 -0.000018779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047751 RMS 0.000013058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046430 RMS 0.000007123 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 1 out of 51 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 DE= -2.06D-07 DEPred=-1.84D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.24D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00362 0.00418 0.00420 0.03944 0.05491 Eigenvalues --- 0.05491 0.05529 0.05791 0.05805 0.05806 Eigenvalues --- 0.07084 0.07096 0.15493 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.18640 0.18666 0.29762 0.29766 Eigenvalues --- 0.30728 0.34006 0.34018 0.34105 0.34326 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.34398 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.67319284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31775 -0.31775 Iteration 1 RMS(Cart)= 0.00025382 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88436 -0.00001 0.00001 -0.00006 -0.00005 2.88431 R2 2.88440 -0.00002 0.00002 -0.00009 -0.00006 2.88433 R3 2.88441 -0.00002 0.00003 -0.00009 -0.00006 2.88435 R4 3.56780 0.00005 -0.00000 0.00000 0.00000 3.56780 R5 2.06713 0.00000 0.00001 -0.00000 0.00001 2.06714 R6 2.06713 0.00000 0.00001 -0.00001 0.00000 2.06714 R7 2.07299 0.00000 -0.00000 0.00001 0.00001 2.07300 R8 2.06712 0.00000 0.00001 -0.00001 0.00000 2.06713 R9 2.07308 0.00000 0.00003 -0.00002 0.00000 2.07308 R10 2.06713 0.00000 0.00001 0.00000 0.00001 2.06714 R11 2.06713 0.00000 0.00001 0.00000 0.00001 2.06715 R12 2.06714 0.00000 0.00001 -0.00001 0.00001 2.06715 R13 2.07307 -0.00000 0.00002 -0.00002 0.00000 2.07307 A1 1.95786 0.00000 0.00006 -0.00004 0.00003 1.95789 A2 1.95778 -0.00000 0.00003 -0.00004 -0.00001 1.95777 A3 1.86066 0.00000 -0.00007 0.00008 0.00002 1.86067 A4 1.95790 0.00000 0.00007 -0.00004 0.00003 1.95793 A5 1.86064 -0.00000 -0.00007 0.00003 -0.00004 1.86060 A6 1.86068 -0.00000 -0.00006 0.00003 -0.00003 1.86065 A7 1.94282 -0.00000 -0.00002 0.00001 -0.00001 1.94282 A8 1.94289 -0.00000 -0.00000 -0.00001 -0.00001 1.94288 A9 1.89911 0.00001 0.00013 -0.00008 0.00005 1.89916 A10 1.89974 0.00000 0.00000 0.00001 0.00002 1.89976 A11 1.88889 -0.00000 -0.00005 0.00003 -0.00002 1.88887 A12 1.88886 -0.00000 -0.00006 0.00003 -0.00003 1.88883 A13 1.94275 -0.00000 -0.00005 0.00003 -0.00002 1.94273 A14 1.89934 0.00001 0.00020 -0.00013 0.00006 1.89940 A15 1.94278 -0.00000 -0.00004 0.00002 -0.00002 1.94276 A16 1.88889 -0.00000 -0.00005 0.00002 -0.00002 1.88886 A17 1.89971 0.00000 -0.00001 0.00003 0.00003 1.89974 A18 1.88886 -0.00000 -0.00006 0.00003 -0.00003 1.88883 A19 1.94280 -0.00000 -0.00003 0.00003 0.00000 1.94280 A20 1.94278 -0.00000 -0.00004 0.00001 -0.00003 1.94275 A21 1.89934 0.00001 0.00020 -0.00014 0.00006 1.89940 A22 1.89973 0.00000 -0.00000 0.00002 0.00002 1.89975 A23 1.88891 -0.00000 -0.00004 0.00003 -0.00001 1.88890 A24 1.88875 -0.00000 -0.00009 0.00004 -0.00005 1.88870 D1 -3.09236 0.00000 -0.00003 -0.00025 -0.00029 -3.09264 D2 -0.96941 0.00000 -0.00005 -0.00023 -0.00028 -0.96969 D3 1.11071 0.00000 -0.00004 -0.00025 -0.00029 1.11043 D4 0.96858 -0.00000 -0.00021 -0.00013 -0.00034 0.96824 D5 3.09153 -0.00000 -0.00023 -0.00011 -0.00034 3.09120 D6 -1.11153 -0.00000 -0.00022 -0.00012 -0.00034 -1.11188 D7 -1.06189 -0.00000 -0.00012 -0.00019 -0.00031 -1.06220 D8 1.06106 -0.00000 -0.00014 -0.00017 -0.00030 1.06076 D9 3.14118 -0.00000 -0.00013 -0.00018 -0.00031 3.14087 D10 3.09107 0.00000 -0.00038 0.00006 -0.00031 3.09076 D11 -1.11190 0.00000 -0.00034 0.00002 -0.00032 -1.11222 D12 0.96829 -0.00000 -0.00031 -0.00001 -0.00032 0.96797 D13 -0.96994 -0.00000 -0.00022 -0.00006 -0.00027 -0.97021 D14 1.11028 -0.00000 -0.00018 -0.00010 -0.00028 1.11000 D15 -3.09272 -0.00000 -0.00015 -0.00013 -0.00028 -3.09300 D16 1.06059 -0.00000 -0.00029 -0.00003 -0.00032 1.06027 D17 3.14080 -0.00000 -0.00025 -0.00007 -0.00032 3.14048 D18 -1.06219 -0.00000 -0.00022 -0.00011 -0.00033 -1.06251 D19 -3.09324 -0.00000 -0.00031 -0.00007 -0.00038 -3.09362 D20 -0.97040 -0.00000 -0.00036 -0.00001 -0.00037 -0.97077 D21 1.10967 -0.00000 -0.00037 -0.00004 -0.00041 1.10926 D22 0.96772 -0.00000 -0.00049 0.00005 -0.00044 0.96728 D23 3.09056 -0.00000 -0.00054 0.00011 -0.00043 3.09014 D24 -1.11255 -0.00000 -0.00054 0.00007 -0.00047 -1.11302 D25 -1.06278 0.00000 -0.00041 0.00002 -0.00038 -1.06317 D26 1.06006 0.00000 -0.00046 0.00008 -0.00037 1.05968 D27 3.14013 -0.00000 -0.00047 0.00005 -0.00042 3.13971 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.364890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5264 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5264 -DE/DX = 0.0 ! ! R4 R(1,14) 1.888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1772 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.1723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6078 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.1794 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.607 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.6094 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3156 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3192 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8112 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8471 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2252 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2237 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3111 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8239 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.313 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2253 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8455 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2237 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.314 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3132 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8243 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.8465 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2266 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2176 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.179 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.543 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.6392 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.4957 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.1317 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.6861 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.8417 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.7943 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9764 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.1053 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.7074 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.479 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.5732 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6141 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.1996 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.7676 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9548 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8588 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.2295 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.5997 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.5796 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.4464 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.0762 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.7445 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.893 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7368 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001130 -0.001981 0.000669 2 6 0 -0.001061 -0.001715 1.526981 3 1 0 1.018014 -0.002403 1.924558 4 1 0 -0.534909 0.866346 1.924541 5 1 0 -0.508011 -0.907857 1.880935 6 6 0 -1.412803 0.068123 -0.575462 7 1 0 -1.394212 0.118851 -1.668003 8 1 0 -1.959768 -0.836829 -0.283292 9 1 0 -1.956629 0.935726 -0.190629 10 6 0 0.799065 -1.167219 -0.575184 11 1 0 0.830275 -1.126605 -1.667872 12 1 0 1.823762 -1.173481 -0.192374 13 1 0 0.317139 -2.107594 -0.280409 14 17 0 0.894107 1.600931 -0.547310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526312 0.000000 3 H 2.177155 1.093883 0.000000 4 H 2.177199 1.093882 1.779408 0.000000 5 H 2.147776 1.096985 1.774965 1.774942 0.000000 6 C 1.526323 2.533409 3.487684 2.767286 2.793756 7 H 2.177095 3.487596 4.328975 3.768756 3.799269 8 H 2.147991 2.794823 3.799744 3.131382 2.607014 9 H 2.177123 2.766446 3.768633 2.549519 3.128685 10 C 1.526334 2.533317 2.766486 3.487620 2.794323 11 H 2.177164 3.487632 3.768903 4.329089 3.799065 12 H 2.177133 2.767525 2.549913 3.769026 3.131507 13 H 2.148001 2.793320 3.128089 3.798962 2.606080 14 Cl 1.916000 2.769924 2.948926 2.948177 3.762489 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 H 1.097029 1.774993 0.000000 9 H 1.093882 1.779391 1.774978 0.000000 10 C 2.533462 2.767434 2.793836 3.487708 0.000000 11 H 2.766249 2.549412 3.128158 3.768592 1.093887 12 H 3.487649 3.768682 3.799566 4.328985 1.093886 13 H 2.795264 3.132283 2.607520 3.799984 1.097020 14 Cl 2.769860 2.947696 3.762576 2.948968 2.769921 11 12 13 14 11 H 0.000000 12 H 1.779412 0.000000 13 H 1.775021 1.774889 0.000000 14 Cl 2.949438 2.947474 3.762617 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4924348 2.8814195 2.8812964 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.5332932534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.001130 -0.001981 0.000669 2 C 2 1.9255 1.100 -0.001061 -0.001715 1.526981 3 H 3 1.4430 1.100 1.018014 -0.002403 1.924558 4 H 4 1.4430 1.100 -0.534909 0.866346 1.924541 5 H 5 1.4430 1.100 -0.508011 -0.907857 1.880935 6 C 6 1.9255 1.100 -1.412803 0.068123 -0.575462 7 H 7 1.4430 1.100 -1.394212 0.118851 -1.668003 8 H 8 1.4430 1.100 -1.959768 -0.836829 -0.283292 9 H 9 1.4430 1.100 -1.956629 0.935726 -0.190629 10 C 10 1.9255 1.100 0.799065 -1.167219 -0.575184 11 H 11 1.4430 1.100 0.830275 -1.126605 -1.667872 12 H 12 1.4430 1.100 1.823762 -1.173481 -0.192374 13 H 13 1.4430 1.100 0.317139 -2.107594 -0.280409 14 Cl 14 1.9735 1.100 0.894107 1.600931 -0.547310 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.92D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006616 0.011862 -0.004074 Rot= 1.000000 0.000005 0.000002 -0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3636603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1090 1049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1087 1068. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -618.063084547 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747898 0.001344829 -0.000463115 2 6 0.000803139 0.001445377 -0.000627840 3 1 -0.000046333 -0.000037577 0.000052856 4 1 -0.000009956 -0.000053737 0.000047375 5 1 -0.000033327 -0.000048831 -0.000293027 6 6 0.000929588 0.001436891 -0.000444749 7 1 -0.000062579 -0.000039785 0.000020218 8 1 0.000257144 -0.000068631 0.000134219 9 1 -0.000050221 -0.000055014 -0.000017410 10 6 0.000735950 0.001541423 -0.000439882 11 1 0.000002644 -0.000083013 0.000024366 12 1 -0.000020721 -0.000076159 -0.000009296 13 1 -0.000194029 0.000181320 0.000142099 14 17 -0.003059196 -0.005487094 0.001874184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487094 RMS 0.001146775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006555870 RMS 0.000874602 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 2 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00418 0.00420 0.03944 0.05491 Eigenvalues --- 0.05492 0.05529 0.05791 0.05805 0.05806 Eigenvalues --- 0.07084 0.07096 0.15493 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.18641 0.18667 0.29762 0.29766 Eigenvalues --- 0.30728 0.34006 0.34018 0.34105 0.34326 Eigenvalues --- 0.34370 0.34370 0.34370 0.34370 0.34398 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.90180440D-05 EMin= 3.62345239D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00455739 RMS(Int)= 0.00002955 Iteration 2 RMS(Cart)= 0.00004159 RMS(Int)= 0.00002137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002137 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88431 -0.00082 0.00000 -0.00285 -0.00285 2.88146 R2 2.88433 -0.00082 0.00000 -0.00287 -0.00287 2.88146 R3 2.88435 -0.00081 0.00000 -0.00285 -0.00285 2.88151 R4 3.62072 -0.00656 0.00000 0.00000 0.00000 3.62072 R5 2.06714 -0.00002 0.00000 -0.00004 -0.00004 2.06710 R6 2.06714 -0.00002 0.00000 -0.00005 -0.00005 2.06708 R7 2.07300 -0.00004 0.00000 -0.00009 -0.00009 2.07291 R8 2.06713 -0.00003 0.00000 -0.00006 -0.00006 2.06706 R9 2.07308 -0.00003 0.00000 -0.00007 -0.00007 2.07301 R10 2.06714 -0.00002 0.00000 -0.00003 -0.00003 2.06710 R11 2.06715 -0.00002 0.00000 -0.00003 -0.00003 2.06712 R12 2.06715 -0.00002 0.00000 -0.00004 -0.00004 2.06710 R13 2.07307 -0.00004 0.00000 -0.00008 -0.00008 2.07298 A1 1.95789 0.00025 0.00000 0.00634 0.00626 1.96414 A2 1.95777 0.00025 0.00000 0.00625 0.00616 1.96393 A3 1.86067 -0.00028 0.00000 -0.00707 -0.00704 1.85363 A4 1.95793 0.00025 0.00000 0.00639 0.00631 1.96424 A5 1.86060 -0.00028 0.00000 -0.00718 -0.00714 1.85346 A6 1.86065 -0.00028 0.00000 -0.00715 -0.00712 1.85354 A7 1.94282 0.00016 0.00000 0.00125 0.00125 1.94406 A8 1.94288 0.00016 0.00000 0.00125 0.00125 1.94413 A9 1.89916 -0.00050 0.00000 -0.00346 -0.00346 1.89570 A10 1.89976 -0.00006 0.00000 0.00071 0.00070 1.90046 A11 1.88887 0.00012 0.00000 0.00010 0.00011 1.88897 A12 1.88883 0.00012 0.00000 0.00008 0.00008 1.88892 A13 1.94273 0.00016 0.00000 0.00119 0.00119 1.94392 A14 1.89940 -0.00049 0.00000 -0.00336 -0.00336 1.89604 A15 1.94276 0.00016 0.00000 0.00120 0.00120 1.94395 A16 1.88886 0.00012 0.00000 0.00010 0.00010 1.88896 A17 1.89974 -0.00006 0.00000 0.00072 0.00072 1.90046 A18 1.88883 0.00012 0.00000 0.00009 0.00009 1.88892 A19 1.94280 0.00016 0.00000 0.00127 0.00127 1.94406 A20 1.94275 0.00016 0.00000 0.00118 0.00118 1.94393 A21 1.89940 -0.00049 0.00000 -0.00335 -0.00335 1.89605 A22 1.89975 -0.00006 0.00000 0.00071 0.00071 1.90046 A23 1.88890 0.00012 0.00000 0.00014 0.00014 1.88904 A24 1.88870 0.00012 0.00000 -0.00001 -0.00000 1.88870 D1 -3.09264 0.00030 0.00000 0.00728 0.00730 -3.08535 D2 -0.96969 0.00044 0.00000 0.00994 0.00995 -0.95974 D3 1.11043 0.00037 0.00000 0.00860 0.00861 1.11904 D4 0.96824 -0.00045 0.00000 -0.01176 -0.01178 0.95646 D5 3.09120 -0.00030 0.00000 -0.00911 -0.00912 3.08207 D6 -1.11188 -0.00037 0.00000 -0.01045 -0.01046 -1.12234 D7 -1.06220 -0.00007 0.00000 -0.00223 -0.00223 -1.06443 D8 1.06076 0.00007 0.00000 0.00042 0.00042 1.06118 D9 3.14087 -0.00000 0.00000 -0.00092 -0.00092 3.13995 D10 3.09076 -0.00030 0.00000 -0.00916 -0.00918 3.08158 D11 -1.11222 -0.00037 0.00000 -0.01046 -0.01047 -1.12269 D12 0.96797 -0.00044 0.00000 -0.01176 -0.01177 0.95620 D13 -0.97021 0.00044 0.00000 0.00981 0.00982 -0.96039 D14 1.11000 0.00037 0.00000 0.00851 0.00853 1.11853 D15 -3.09300 0.00030 0.00000 0.00722 0.00723 -3.08577 D16 1.06027 0.00007 0.00000 0.00029 0.00029 1.06056 D17 3.14048 0.00000 0.00000 -0.00101 -0.00101 3.13948 D18 -1.06251 -0.00007 0.00000 -0.00230 -0.00230 -1.06482 D19 -3.09362 0.00030 0.00000 0.00674 0.00675 -3.08687 D20 -0.97077 0.00044 0.00000 0.00936 0.00938 -0.96139 D21 1.10926 0.00037 0.00000 0.00793 0.00795 1.11721 D22 0.96728 -0.00044 0.00000 -0.01228 -0.01229 0.95499 D23 3.09014 -0.00030 0.00000 -0.00966 -0.00967 3.08046 D24 -1.11302 -0.00037 0.00000 -0.01109 -0.01110 -1.12412 D25 -1.06317 -0.00007 0.00000 -0.00275 -0.00275 -1.06591 D26 1.05968 0.00007 0.00000 -0.00012 -0.00012 1.05956 D27 3.13971 -0.00000 0.00000 -0.00155 -0.00155 3.13816 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.016116 0.001800 NO RMS Displacement 0.004543 0.001200 NO Predicted change in Energy=-4.512389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005910 -0.010485 0.003561 2 6 0 -0.000642 -0.000812 1.528324 3 1 0 1.019267 -0.001336 1.923701 4 1 0 -0.533215 0.869033 1.923610 5 1 0 -0.507801 -0.905321 1.885988 6 6 0 -1.413809 0.069194 -0.576526 7 1 0 -1.392585 0.121980 -1.668888 8 1 0 -1.963792 -0.834816 -0.287266 9 1 0 -1.955606 0.937516 -0.190507 10 6 0 0.800522 -1.167567 -0.576034 11 1 0 0.830234 -1.125207 -1.668680 12 1 0 1.825409 -1.170240 -0.193759 13 1 0 0.322409 -2.110049 -0.281942 14 17 0 0.889360 1.592403 -0.544435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524803 0.000000 3 H 2.176697 1.093863 0.000000 4 H 2.176739 1.093853 1.779815 0.000000 5 H 2.143865 1.096937 1.774978 1.774935 0.000000 6 C 1.524805 2.536205 3.489408 2.768730 2.799018 7 H 2.176580 3.489234 4.328849 3.768641 3.804646 8 H 2.144156 2.801052 3.805483 3.136499 2.616851 9 H 2.176622 2.767078 3.768446 2.548995 3.131136 10 C 1.524828 2.536041 2.767060 3.489243 2.800363 11 H 2.176726 3.489335 3.768823 4.329035 3.804518 12 H 2.176625 2.769042 2.549477 3.768951 3.136781 13 H 2.144173 2.798269 3.130039 3.804141 2.615443 14 Cl 1.916000 2.761660 2.940846 2.939087 3.754682 6 7 8 9 10 6 C 0.000000 7 H 1.093843 0.000000 8 H 1.096990 1.774998 0.000000 9 H 1.093864 1.779805 1.774991 0.000000 10 C 2.536304 2.768931 2.799204 3.489447 0.000000 11 H 2.766790 2.548804 3.130370 3.768386 1.093870 12 H 3.489304 3.768465 3.805167 4.328824 1.093863 13 H 2.801845 3.137958 2.617817 3.805965 1.096975 14 Cl 2.761482 2.938335 3.754731 2.940744 2.761579 11 12 13 14 11 H 0.000000 12 H 1.779830 0.000000 13 H 1.775061 1.774831 0.000000 14 Cl 2.941569 2.937916 3.754795 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4837025 2.8953918 2.8951683 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 237.7776911161 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.005910 -0.010485 0.003561 2 C 2 1.9255 1.100 -0.000642 -0.000812 1.528324 3 H 3 1.4430 1.100 1.019267 -0.001336 1.923701 4 H 4 1.4430 1.100 -0.533215 0.869033 1.923610 5 H 5 1.4430 1.100 -0.507801 -0.905321 1.885988 6 C 6 1.9255 1.100 -1.413809 0.069194 -0.576526 7 H 7 1.4430 1.100 -1.392585 0.121980 -1.668888 8 H 8 1.4430 1.100 -1.963792 -0.834816 -0.287266 9 H 9 1.4430 1.100 -1.955606 0.937516 -0.190507 10 C 10 1.9255 1.100 0.800522 -1.167567 -0.576034 11 H 11 1.4430 1.100 0.830234 -1.125207 -1.668680 12 H 12 1.4430 1.100 1.825409 -1.170240 -0.193759 13 H 13 1.4430 1.100 0.322409 -2.110049 -0.281942 14 Cl 14 1.9735 1.100 0.889360 1.592403 -0.544435 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003617 -0.006453 0.002177 Rot= 1.000000 0.000007 0.000012 0.000002 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3623403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 768 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 739 76. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -618.063125190 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002470910 0.004409850 -0.001511181 2 6 0.000045098 0.000089176 -0.000244173 3 1 -0.000081939 -0.000038812 -0.000079195 4 1 0.000000719 -0.000085193 -0.000083943 5 1 -0.000072903 -0.000126918 0.000162970 6 6 0.000239714 0.000072375 0.000056725 7 1 0.000042643 -0.000054756 0.000097311 8 1 -0.000178206 -0.000118883 0.000004161 9 1 0.000075204 -0.000091745 0.000011321 10 6 -0.000058927 0.000240224 0.000053545 11 1 -0.000059029 0.000006866 0.000107969 12 1 -0.000119993 0.000010092 0.000025781 13 1 -0.000021482 -0.000217370 -0.000003402 14 17 -0.002281807 -0.004094906 0.001402111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409850 RMS 0.001114894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004892932 RMS 0.000618239 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 2 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.06D-05 DEPred=-4.51D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3537D-01 Trust test= 9.01D-01 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.04179 0.05477 Eigenvalues --- 0.05478 0.05517 0.05809 0.05823 0.05825 Eigenvalues --- 0.07145 0.07157 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16055 Eigenvalues --- 0.16400 0.18814 0.18829 0.29383 0.29765 Eigenvalues --- 0.29855 0.34017 0.34058 0.34180 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34390 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81906000D-06 EMin= 3.62904000D-03 Quartic linear search produced a step of -0.07751. Iteration 1 RMS(Cart)= 0.00070506 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88146 -0.00024 0.00022 -0.00104 -0.00082 2.88064 R2 2.88146 -0.00024 0.00022 -0.00102 -0.00080 2.88066 R3 2.88151 -0.00024 0.00022 -0.00102 -0.00080 2.88071 R4 3.62072 -0.00489 0.00000 0.00000 0.00000 3.62072 R5 2.06710 -0.00010 0.00000 -0.00028 -0.00027 2.06683 R6 2.06708 -0.00010 0.00000 -0.00027 -0.00027 2.06681 R7 2.07291 0.00019 0.00001 0.00052 0.00052 2.07343 R8 2.06706 -0.00010 0.00000 -0.00028 -0.00027 2.06679 R9 2.07301 0.00019 0.00001 0.00051 0.00052 2.07353 R10 2.06710 -0.00010 0.00000 -0.00028 -0.00028 2.06682 R11 2.06712 -0.00011 0.00000 -0.00028 -0.00028 2.06683 R12 2.06710 -0.00010 0.00000 -0.00028 -0.00028 2.06682 R13 2.07298 0.00019 0.00001 0.00052 0.00052 2.07351 A1 1.96414 -0.00003 -0.00048 0.00003 -0.00044 1.96370 A2 1.96393 -0.00001 -0.00048 0.00010 -0.00037 1.96356 A3 1.85363 0.00002 0.00055 -0.00012 0.00042 1.85406 A4 1.96424 -0.00003 -0.00049 0.00008 -0.00040 1.96383 A5 1.85346 0.00003 0.00055 -0.00005 0.00050 1.85396 A6 1.85354 0.00003 0.00055 -0.00007 0.00048 1.85401 A7 1.94406 -0.00008 -0.00010 -0.00034 -0.00044 1.94363 A8 1.94413 -0.00008 -0.00010 -0.00035 -0.00045 1.94368 A9 1.89570 0.00017 0.00027 0.00072 0.00098 1.89669 A10 1.90046 0.00008 -0.00005 0.00045 0.00040 1.90086 A11 1.88897 -0.00005 -0.00001 -0.00024 -0.00025 1.88873 A12 1.88892 -0.00004 -0.00001 -0.00023 -0.00024 1.88868 A13 1.94392 -0.00007 -0.00009 -0.00032 -0.00042 1.94350 A14 1.89604 0.00016 0.00026 0.00069 0.00095 1.89699 A15 1.94395 -0.00007 -0.00009 -0.00033 -0.00042 1.94353 A16 1.88896 -0.00004 -0.00001 -0.00023 -0.00024 1.88872 A17 1.90046 0.00007 -0.00006 0.00044 0.00038 1.90084 A18 1.88892 -0.00005 -0.00001 -0.00025 -0.00026 1.88867 A19 1.94406 -0.00008 -0.00010 -0.00035 -0.00045 1.94362 A20 1.94393 -0.00007 -0.00009 -0.00033 -0.00043 1.94351 A21 1.89605 0.00016 0.00026 0.00071 0.00097 1.89702 A22 1.90046 0.00007 -0.00005 0.00044 0.00038 1.90084 A23 1.88904 -0.00005 -0.00001 -0.00026 -0.00027 1.88878 A24 1.88870 -0.00004 0.00000 -0.00020 -0.00020 1.88850 D1 -3.08535 -0.00003 -0.00057 0.00027 -0.00029 -3.08564 D2 -0.95974 -0.00004 -0.00077 0.00036 -0.00041 -0.96015 D3 1.11904 -0.00004 -0.00067 0.00032 -0.00035 1.11868 D4 0.95646 0.00004 0.00091 0.00005 0.00096 0.95742 D5 3.08207 0.00003 0.00071 0.00014 0.00084 3.08292 D6 -1.12234 0.00004 0.00081 0.00009 0.00090 -1.12144 D7 -1.06443 0.00001 0.00017 0.00016 0.00033 -1.06411 D8 1.06118 -0.00000 -0.00003 0.00025 0.00021 1.06139 D9 3.13995 0.00000 0.00007 0.00020 0.00027 3.14022 D10 3.08158 0.00003 0.00071 0.00036 0.00108 3.08266 D11 -1.12269 0.00004 0.00081 0.00032 0.00114 -1.12155 D12 0.95620 0.00004 0.00091 0.00026 0.00117 0.95737 D13 -0.96039 -0.00004 -0.00076 0.00060 -0.00016 -0.96055 D14 1.11853 -0.00003 -0.00066 0.00056 -0.00010 1.11842 D15 -3.08577 -0.00003 -0.00056 0.00050 -0.00007 -3.08584 D16 1.06056 0.00000 -0.00002 0.00052 0.00050 1.06106 D17 3.13948 0.00001 0.00008 0.00048 0.00056 3.14004 D18 -1.06482 0.00001 0.00018 0.00042 0.00060 -1.06422 D19 -3.08687 -0.00003 -0.00052 0.00053 0.00000 -3.08686 D20 -0.96139 -0.00004 -0.00073 0.00061 -0.00012 -0.96151 D21 1.11721 -0.00003 -0.00062 0.00061 -0.00001 1.11720 D22 0.95499 0.00005 0.00095 0.00033 0.00128 0.95627 D23 3.08046 0.00004 0.00075 0.00041 0.00116 3.08162 D24 -1.12412 0.00004 0.00086 0.00041 0.00127 -1.12285 D25 -1.06591 0.00000 0.00021 0.00039 0.00060 -1.06531 D26 1.05956 -0.00001 0.00001 0.00047 0.00048 1.06004 D27 3.13816 0.00000 0.00012 0.00047 0.00059 3.13875 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-1.195024D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5248 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5248 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.916 -DE/DX = -0.0049 ! ! R5 R(2,3) 1.0939 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0939 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0969 -DE/DX = 0.0002 ! ! R8 R(6,7) 1.0938 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0002 ! ! R10 R(6,9) 1.0939 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0939 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0939 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 112.5371 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.5247 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.2054 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.5424 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.1953 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.1998 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3866 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 111.3906 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 108.6158 -DE/DX = 0.0002 ! ! A10 A(3,2,4) 108.8883 -DE/DX = 0.0001 ! ! A11 A(3,2,5) 108.2301 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.227 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3783 -DE/DX = -0.0001 ! ! A14 A(1,6,8) 108.6352 -DE/DX = 0.0002 ! ! A15 A(1,6,9) 111.3804 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 108.2295 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8881 -DE/DX = 0.0001 ! ! A18 A(8,6,9) 108.2274 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3867 -DE/DX = -0.0001 ! ! A20 A(1,10,12) 111.379 -DE/DX = -0.0001 ! ! A21 A(1,10,13) 108.6357 -DE/DX = 0.0002 ! ! A22 A(11,10,12) 108.8884 -DE/DX = 0.0001 ! ! A23 A(11,10,13) 108.2342 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.2143 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.7774 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.9888 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.1161 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.8011 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.5898 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.3053 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9876 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.801 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.906 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.5616 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.3254 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.7863 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.0262 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.0868 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.8016 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.7657 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8787 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0097 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.8645 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.0838 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.0113 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 54.7169 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.4976 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.4074 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.0723 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7084 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006574 -0.011702 0.003970 2 6 0 -0.001639 -0.002642 1.528305 3 1 0 1.018222 -0.002977 1.923403 4 1 0 -0.534523 0.866959 1.923313 5 1 0 -0.508571 -0.907361 1.886607 6 6 0 -1.414266 0.067307 -0.575599 7 1 0 -1.392913 0.119455 -1.667846 8 1 0 -1.964959 -0.836516 -0.286058 9 1 0 -1.955677 0.935777 -0.189791 10 6 0 0.799175 -1.168902 -0.575225 11 1 0 0.829115 -1.126056 -1.667697 12 1 0 1.823699 -1.171790 -0.192396 13 1 0 0.320989 -2.111899 -0.281868 14 17 0 0.901760 1.614641 -0.551971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524370 0.000000 3 H 2.175892 1.093718 0.000000 4 H 2.175926 1.093711 1.779833 0.000000 5 H 2.144418 1.097213 1.774926 1.774889 0.000000 6 C 1.524381 2.535117 3.488115 2.767301 2.798699 7 H 2.175800 3.487970 4.327312 3.767230 3.804017 8 H 2.144692 2.800336 3.804717 3.135170 2.616592 9 H 2.175836 2.765999 3.767084 2.547474 3.130926 10 C 1.524405 2.535016 2.765954 3.488005 2.799861 11 H 2.175921 3.488071 3.767369 4.327467 3.803986 12 H 2.175836 2.767594 2.547846 3.767484 3.135548 13 H 2.144721 2.798175 3.130001 3.803725 2.615601 14 Cl 1.944000 2.785549 2.959346 2.957866 3.781031 6 7 8 9 10 6 C 0.000000 7 H 1.093700 0.000000 8 H 1.097266 1.774953 0.000000 9 H 1.093716 1.779813 1.774930 0.000000 10 C 2.535258 2.767478 2.799024 3.488186 0.000000 11 H 2.765782 2.547294 3.130433 3.767019 1.093722 12 H 3.488069 3.767076 3.804617 4.327301 1.093717 13 H 2.801129 3.136453 2.617666 3.805262 1.097253 14 Cl 2.785459 2.957412 3.781132 2.959219 2.785530 11 12 13 14 11 H 0.000000 12 H 1.779832 0.000000 13 H 1.774993 1.774810 0.000000 14 Cl 2.959990 2.956935 3.781185 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4871223 2.8499172 2.8497167 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.7311375223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.006574 -0.011702 0.003970 2 C 2 1.9255 1.100 -0.001639 -0.002642 1.528305 3 H 3 1.4430 1.100 1.018222 -0.002977 1.923403 4 H 4 1.4430 1.100 -0.534523 0.866959 1.923313 5 H 5 1.4430 1.100 -0.508571 -0.907361 1.886607 6 C 6 1.9255 1.100 -1.414266 0.067307 -0.575599 7 H 7 1.4430 1.100 -1.392913 0.119455 -1.667846 8 H 8 1.4430 1.100 -1.964959 -0.836516 -0.286058 9 H 9 1.4430 1.100 -1.955677 0.935777 -0.189791 10 C 10 1.9255 1.100 0.799175 -1.168902 -0.575225 11 H 11 1.4430 1.100 0.829115 -1.126056 -1.667697 12 H 12 1.4430 1.100 1.823699 -1.171790 -0.192396 13 H 13 1.4430 1.100 0.320989 -2.111899 -0.281868 14 Cl 14 1.9735 1.100 0.901760 1.614641 -0.551971 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006849 0.012257 -0.004165 Rot= 1.000000 -0.000009 -0.000003 -0.000003 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3649827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 758 28. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 740 76. Error on total polarization charges = 0.00895 SCF Done: E(RB3LYP) = -618.062706694 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002740406 0.004903763 -0.001678539 2 6 0.000809445 0.001452903 -0.000636298 3 1 -0.000047127 -0.000047261 0.000065084 4 1 -0.000023004 -0.000061463 0.000060195 5 1 -0.000033651 -0.000053598 -0.000271600 6 6 0.000938594 0.001441294 -0.000440383 7 1 -0.000077155 -0.000054089 0.000012238 8 1 0.000239842 -0.000068290 0.000130616 9 1 -0.000065138 -0.000061216 -0.000015466 10 6 0.000736377 0.001554307 -0.000440508 11 1 0.000000164 -0.000099095 0.000020350 12 1 -0.000017980 -0.000093831 -0.000003786 13 1 -0.000190482 0.000166257 0.000131859 14 17 -0.005010293 -0.008979680 0.003066238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008979680 RMS 0.001947408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010730306 RMS 0.001373531 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 3 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.04179 0.05481 Eigenvalues --- 0.05482 0.05521 0.05805 0.05819 0.05821 Eigenvalues --- 0.07141 0.07152 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16055 Eigenvalues --- 0.16399 0.18804 0.18819 0.29383 0.29765 Eigenvalues --- 0.29855 0.34017 0.34058 0.34180 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34390 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.00003736D-05 EMin= 3.62895102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00411368 RMS(Int)= 0.00002478 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001744 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88064 -0.00077 0.00000 -0.00347 -0.00347 2.87717 R2 2.88066 -0.00077 0.00000 -0.00348 -0.00348 2.87719 R3 2.88071 -0.00077 0.00000 -0.00347 -0.00347 2.87724 R4 3.67363 -0.01073 0.00000 0.00000 0.00000 3.67363 R5 2.06683 -0.00002 0.00000 -0.00030 -0.00030 2.06653 R6 2.06681 -0.00002 0.00000 -0.00031 -0.00031 2.06651 R7 2.07343 -0.00003 0.00000 0.00045 0.00045 2.07388 R8 2.06679 -0.00002 0.00000 -0.00031 -0.00031 2.06649 R9 2.07353 -0.00003 0.00000 0.00045 0.00045 2.07398 R10 2.06682 -0.00002 0.00000 -0.00030 -0.00030 2.06652 R11 2.06683 -0.00002 0.00000 -0.00030 -0.00030 2.06653 R12 2.06682 -0.00002 0.00000 -0.00031 -0.00031 2.06652 R13 2.07351 -0.00003 0.00000 0.00045 0.00045 2.07395 A1 1.96370 0.00023 0.00000 0.00559 0.00552 1.96922 A2 1.96356 0.00024 0.00000 0.00560 0.00553 1.96909 A3 1.85406 -0.00027 0.00000 -0.00643 -0.00640 1.84765 A4 1.96383 0.00024 0.00000 0.00566 0.00559 1.96942 A5 1.85396 -0.00027 0.00000 -0.00645 -0.00643 1.84753 A6 1.85401 -0.00027 0.00000 -0.00646 -0.00643 1.84758 A7 1.94363 0.00017 0.00000 0.00091 0.00091 1.94454 A8 1.94368 0.00017 0.00000 0.00090 0.00089 1.94458 A9 1.89669 -0.00048 0.00000 -0.00244 -0.00244 1.89425 A10 1.90086 -0.00006 0.00000 0.00112 0.00111 1.90197 A11 1.88873 0.00010 0.00000 -0.00027 -0.00027 1.88845 A12 1.88868 0.00010 0.00000 -0.00029 -0.00029 1.88839 A13 1.94350 0.00017 0.00000 0.00091 0.00090 1.94441 A14 1.89699 -0.00048 0.00000 -0.00241 -0.00241 1.89458 A15 1.94353 0.00017 0.00000 0.00088 0.00088 1.94442 A16 1.88872 0.00010 0.00000 -0.00027 -0.00027 1.88845 A17 1.90084 -0.00007 0.00000 0.00111 0.00111 1.90195 A18 1.88867 0.00010 0.00000 -0.00029 -0.00029 1.88838 A19 1.94362 0.00017 0.00000 0.00092 0.00092 1.94454 A20 1.94351 0.00017 0.00000 0.00087 0.00087 1.94438 A21 1.89702 -0.00048 0.00000 -0.00240 -0.00240 1.89461 A22 1.90084 -0.00007 0.00000 0.00111 0.00111 1.90195 A23 1.88878 0.00010 0.00000 -0.00028 -0.00028 1.88849 A24 1.88850 0.00010 0.00000 -0.00029 -0.00029 1.88820 D1 -3.08564 0.00029 0.00000 0.00715 0.00716 -3.07848 D2 -0.96015 0.00044 0.00000 0.00985 0.00986 -0.95028 D3 1.11868 0.00036 0.00000 0.00848 0.00849 1.12718 D4 0.95742 -0.00044 0.00000 -0.01024 -0.01025 0.94717 D5 3.08292 -0.00029 0.00000 -0.00754 -0.00755 3.07537 D6 -1.12144 -0.00036 0.00000 -0.00891 -0.00892 -1.13035 D7 -1.06411 -0.00008 0.00000 -0.00155 -0.00155 -1.06565 D8 1.06139 0.00008 0.00000 0.00115 0.00115 1.06255 D9 3.14022 0.00000 0.00000 -0.00021 -0.00021 3.14001 D10 3.08266 -0.00029 0.00000 -0.00734 -0.00735 3.07531 D11 -1.12155 -0.00036 0.00000 -0.00866 -0.00867 -1.13023 D12 0.95737 -0.00044 0.00000 -0.01002 -0.01003 0.94734 D13 -0.96055 0.00044 0.00000 0.01003 0.01004 -0.95051 D14 1.11842 0.00037 0.00000 0.00870 0.00871 1.12714 D15 -3.08584 0.00029 0.00000 0.00734 0.00735 -3.07848 D16 1.06106 0.00008 0.00000 0.00134 0.00134 1.06241 D17 3.14004 0.00000 0.00000 0.00002 0.00002 3.14006 D18 -1.06422 -0.00008 0.00000 -0.00134 -0.00134 -1.06556 D19 -3.08686 0.00029 0.00000 0.00708 0.00709 -3.07978 D20 -0.96151 0.00044 0.00000 0.00976 0.00977 -0.95174 D21 1.11720 0.00037 0.00000 0.00840 0.00841 1.12561 D22 0.95627 -0.00044 0.00000 -0.01028 -0.01029 0.94598 D23 3.08162 -0.00029 0.00000 -0.00760 -0.00761 3.07401 D24 -1.12285 -0.00036 0.00000 -0.00896 -0.00897 -1.13182 D25 -1.06531 -0.00008 0.00000 -0.00160 -0.00160 -1.06691 D26 1.06004 0.00008 0.00000 0.00108 0.00108 1.06112 D27 3.13875 0.00000 0.00000 -0.00028 -0.00028 3.13847 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.014583 0.001800 NO RMS Displacement 0.004105 0.001200 NO Predicted change in Energy=-4.005887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010884 -0.019419 0.006592 2 6 0 -0.001221 -0.001866 1.528995 3 1 0 1.019352 -0.001560 1.921807 4 1 0 -0.533616 0.868890 1.921663 5 1 0 -0.507759 -0.905429 1.891474 6 6 0 -1.414721 0.068176 -0.576245 7 1 0 -1.390915 0.121106 -1.668241 8 1 0 -1.969077 -0.834362 -0.288800 9 1 0 -1.953799 0.937614 -0.189800 10 6 0 0.800179 -1.168824 -0.575873 11 1 0 0.829310 -1.123654 -1.668114 12 1 0 1.824363 -1.169022 -0.192585 13 1 0 0.325183 -2.114287 -0.284394 14 17 0 0.897445 1.606934 -0.549332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522534 0.000000 3 H 2.174800 1.093559 0.000000 4 H 2.174819 1.093549 1.780279 0.000000 5 H 2.141186 1.097451 1.774815 1.774764 0.000000 6 C 1.522541 2.536715 3.488530 2.767134 2.803592 7 H 2.174695 3.488365 4.325839 3.765840 3.808584 8 H 2.141473 2.805332 3.809338 3.138114 2.625661 9 H 2.174718 2.765762 3.765708 2.545568 3.133615 10 C 1.522571 2.536632 2.765674 3.488406 2.804974 11 H 2.174833 3.488508 3.765998 4.326002 3.808680 12 H 2.174716 2.767462 2.545911 3.766058 3.138722 13 H 2.141515 2.803077 3.132541 3.808355 2.624792 14 Cl 1.944000 2.777638 2.951040 2.949315 3.774135 6 7 8 9 10 6 C 0.000000 7 H 1.093537 0.000000 8 H 1.097502 1.774837 0.000000 9 H 1.093557 1.780256 1.774805 0.000000 10 C 2.536918 2.767323 2.804113 3.488628 0.000000 11 H 2.765558 2.545353 3.133235 3.765624 1.093562 12 H 3.488484 3.765634 3.809388 4.325786 1.093555 13 H 2.806348 3.139587 2.627138 3.810092 1.097489 14 Cl 2.777518 2.948938 3.774221 2.950736 2.777588 11 12 13 14 11 H 0.000000 12 H 1.780273 0.000000 13 H 1.774874 1.774682 0.000000 14 Cl 2.951681 2.948284 3.774276 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4820899 2.8630319 2.8627875 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.9894822816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.010884 -0.019419 0.006592 2 C 2 1.9255 1.100 -0.001221 -0.001866 1.528995 3 H 3 1.4430 1.100 1.019352 -0.001560 1.921807 4 H 4 1.4430 1.100 -0.533616 0.868890 1.921663 5 H 5 1.4430 1.100 -0.507759 -0.905429 1.891474 6 C 6 1.9255 1.100 -1.414721 0.068176 -0.576245 7 H 7 1.4430 1.100 -1.390915 0.121106 -1.668241 8 H 8 1.4430 1.100 -1.969077 -0.834362 -0.288800 9 H 9 1.4430 1.100 -1.953799 0.937614 -0.189800 10 C 10 1.9255 1.100 0.800179 -1.168824 -0.575873 11 H 11 1.4430 1.100 0.829310 -1.123654 -1.668114 12 H 12 1.4430 1.100 1.824363 -1.169022 -0.192585 13 H 13 1.4430 1.100 0.325183 -2.114287 -0.284394 14 Cl 14 1.9735 1.100 0.897445 1.606934 -0.549332 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003240 -0.005796 0.001973 Rot= 1.000000 -0.000002 0.000002 -0.000002 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3636603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1081 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 699 218. Error on total polarization charges = 0.00895 SCF Done: E(RB3LYP) = -618.062747656 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004262223 0.007622763 -0.002607581 2 6 0.000040271 0.000076654 -0.000028516 3 1 -0.000005854 -0.000012176 0.000019624 4 1 -0.000015625 -0.000005985 0.000015473 5 1 -0.000001668 0.000000189 0.000018831 6 6 0.000042452 0.000071932 -0.000022731 7 1 -0.000017489 -0.000019182 -0.000009863 8 1 -0.000015874 0.000000807 -0.000002778 9 1 -0.000019002 -0.000008380 -0.000003925 10 6 0.000039455 0.000073017 -0.000021096 11 1 -0.000000974 -0.000027756 -0.000000755 12 1 0.000002776 -0.000027713 0.000008946 13 1 0.000000137 -0.000015684 -0.000004769 14 17 -0.004310828 -0.007728486 0.002639138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728486 RMS 0.002002250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009234596 RMS 0.001154410 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 3 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.10D-05 DEPred=-4.01D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 5.0454D-01 1.2276D-01 Trust test= 1.02D+00 RLast= 4.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.04053 0.05461 Eigenvalues --- 0.05470 0.05490 0.05819 0.05833 0.05835 Eigenvalues --- 0.07196 0.07207 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16412 0.18954 0.18968 0.29546 0.29765 Eigenvalues --- 0.29898 0.34017 0.34058 0.34192 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34392 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02521153D-07 EMin= 3.63065567D-03 Quartic linear search produced a step of 0.02753. Iteration 1 RMS(Cart)= 0.00036750 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87717 0.00003 -0.00010 0.00016 0.00006 2.87724 R2 2.87719 0.00003 -0.00010 0.00016 0.00006 2.87725 R3 2.87724 0.00002 -0.00010 0.00015 0.00005 2.87729 R4 3.67363 -0.00923 0.00000 0.00000 0.00000 3.67363 R5 2.06653 0.00000 -0.00001 0.00001 0.00000 2.06653 R6 2.06651 0.00001 -0.00001 0.00002 0.00001 2.06651 R7 2.07388 0.00001 0.00001 0.00003 0.00004 2.07392 R8 2.06649 0.00001 -0.00001 0.00002 0.00001 2.06650 R9 2.07398 0.00001 0.00001 0.00002 0.00003 2.07401 R10 2.06652 0.00000 -0.00001 0.00001 -0.00000 2.06652 R11 2.06653 0.00000 -0.00001 0.00001 -0.00000 2.06653 R12 2.06652 0.00001 -0.00001 0.00001 0.00001 2.06653 R13 2.07395 0.00001 0.00001 0.00003 0.00004 2.07399 A1 1.96922 0.00001 0.00015 0.00002 0.00017 1.96938 A2 1.96909 0.00001 0.00015 0.00006 0.00021 1.96930 A3 1.84765 -0.00001 -0.00018 -0.00005 -0.00022 1.84743 A4 1.96942 0.00000 0.00015 0.00001 0.00017 1.96958 A5 1.84753 -0.00001 -0.00018 -0.00002 -0.00020 1.84734 A6 1.84758 -0.00001 -0.00018 -0.00004 -0.00022 1.84736 A7 1.94454 0.00002 0.00003 0.00014 0.00016 1.94470 A8 1.94458 0.00002 0.00002 0.00012 0.00015 1.94472 A9 1.89425 0.00001 -0.00007 0.00008 0.00002 1.89427 A10 1.90197 -0.00001 0.00003 0.00002 0.00005 1.90202 A11 1.88845 -0.00002 -0.00001 -0.00020 -0.00021 1.88824 A12 1.88839 -0.00002 -0.00001 -0.00019 -0.00019 1.88819 A13 1.94441 0.00002 0.00002 0.00015 0.00018 1.94458 A14 1.89458 0.00001 -0.00007 0.00004 -0.00002 1.89456 A15 1.94442 0.00002 0.00002 0.00014 0.00016 1.94458 A16 1.88845 -0.00002 -0.00001 -0.00018 -0.00019 1.88826 A17 1.90195 -0.00001 0.00003 0.00002 0.00005 1.90200 A18 1.88838 -0.00002 -0.00001 -0.00019 -0.00020 1.88818 A19 1.94454 0.00002 0.00003 0.00012 0.00015 1.94468 A20 1.94438 0.00002 0.00002 0.00015 0.00017 1.94455 A21 1.89461 0.00001 -0.00007 0.00005 -0.00002 1.89460 A22 1.90195 -0.00001 0.00003 0.00002 0.00005 1.90200 A23 1.88849 -0.00002 -0.00001 -0.00021 -0.00021 1.88828 A24 1.88820 -0.00002 -0.00001 -0.00015 -0.00016 1.88804 D1 -3.07848 0.00000 0.00020 0.00029 0.00048 -3.07800 D2 -0.95028 0.00002 0.00027 0.00050 0.00077 -0.94951 D3 1.12718 0.00001 0.00023 0.00040 0.00063 1.12781 D4 0.94717 -0.00002 -0.00028 0.00020 -0.00008 0.94708 D5 3.07537 -0.00000 -0.00021 0.00041 0.00020 3.07557 D6 -1.13035 -0.00001 -0.00025 0.00031 0.00006 -1.13029 D7 -1.06565 -0.00001 -0.00004 0.00024 0.00020 -1.06545 D8 1.06255 0.00001 0.00003 0.00046 0.00049 1.06303 D9 3.14001 0.00000 -0.00001 0.00035 0.00035 3.14036 D10 3.07531 -0.00000 -0.00020 0.00049 0.00028 3.07559 D11 -1.13023 -0.00001 -0.00024 0.00038 0.00014 -1.13009 D12 0.94734 -0.00002 -0.00028 0.00026 -0.00002 0.94732 D13 -0.95051 0.00002 0.00028 0.00060 0.00087 -0.94964 D14 1.12714 0.00002 0.00024 0.00049 0.00073 1.12787 D15 -3.07848 0.00001 0.00020 0.00037 0.00057 -3.07791 D16 1.06241 0.00001 0.00004 0.00054 0.00058 1.06299 D17 3.14006 0.00000 0.00000 0.00044 0.00044 3.14049 D18 -1.06556 -0.00001 -0.00004 0.00031 0.00028 -1.06529 D19 -3.07978 0.00001 0.00020 0.00043 0.00063 -3.07915 D20 -0.95174 0.00002 0.00027 0.00065 0.00092 -0.95082 D21 1.12561 0.00002 0.00023 0.00058 0.00082 1.12642 D22 0.94598 -0.00002 -0.00028 0.00034 0.00006 0.94604 D23 3.07401 -0.00000 -0.00021 0.00056 0.00035 3.07437 D24 -1.13182 -0.00001 -0.00025 0.00050 0.00025 -1.13157 D25 -1.06691 -0.00001 -0.00004 0.00039 0.00034 -1.06657 D26 1.06112 0.00001 0.00003 0.00060 0.00063 1.06176 D27 3.13847 0.00000 -0.00001 0.00054 0.00053 3.13900 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-8.026465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5225 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5226 -DE/DX = 0.0 ! ! R4 R(1,14) 1.944 -DE/DX = -0.0092 ! ! R5 R(2,3) 1.0936 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0975 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0936 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0936 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8277 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.8204 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.8627 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.8394 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.8557 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.8584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4138 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4159 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.5325 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.9748 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2004 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1966 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4063 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.5513 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4069 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2003 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9737 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.196 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.4137 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4047 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.5533 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9736 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2027 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.186 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.3841 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.4473 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.5826 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.2687 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.2055 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.7646 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.0574 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8794 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9093 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.2023 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.7571 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.2786 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.4603 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.5802 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.384 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.8714 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.912 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0523 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.4581 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -54.5308 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.4926 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 54.2007 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.128 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.8486 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1294 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7979 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011909 -0.021278 0.007230 2 6 0 -0.002071 -0.003442 1.529662 3 1 0 1.018484 -0.002855 1.922520 4 1 0 -0.534815 0.867081 1.922385 5 1 0 -0.508258 -0.907128 1.892393 6 6 0 -1.415720 0.066595 -0.575714 7 1 0 -1.392046 0.119023 -1.667743 8 1 0 -1.970379 -0.835688 -0.287983 9 1 0 -1.954725 0.936204 -0.189553 10 6 0 0.799353 -1.170482 -0.575425 11 1 0 0.828828 -1.125091 -1.667647 12 1 0 1.823404 -1.171087 -0.191773 13 1 0 0.324198 -2.116062 -0.284509 14 17 0 0.909497 1.628504 -0.556695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522568 0.000000 3 H 2.174945 1.093559 0.000000 4 H 2.174955 1.093553 1.780317 0.000000 5 H 2.141245 1.097474 1.774700 1.774661 0.000000 6 C 1.522573 2.536911 3.488746 2.767177 2.804136 7 H 2.174855 3.488613 4.326141 3.766092 3.809019 8 H 2.141498 2.805477 3.809624 3.137832 2.626202 9 H 2.174863 2.766133 3.765987 2.545821 3.134428 10 C 1.522598 2.536859 2.766062 3.488656 2.805232 11 H 2.174961 3.488735 3.766255 4.326268 3.809093 12 H 2.174865 2.767507 2.546153 3.766297 3.138482 13 H 2.141542 2.803718 3.133473 3.808862 2.625530 14 Cl 1.972000 2.801265 2.969801 2.968441 3.799670 6 7 8 9 10 6 C 0.000000 7 H 1.093542 0.000000 8 H 1.097520 1.774733 0.000000 9 H 1.093557 1.780291 1.774693 0.000000 10 C 2.537107 2.767347 2.804661 3.488835 0.000000 11 H 2.765941 2.545604 3.134132 3.765882 1.093562 12 H 3.488723 3.765898 3.809795 4.326077 1.093558 13 H 2.806441 3.139177 2.627633 3.810359 1.097509 14 Cl 2.801170 2.968175 3.799754 2.969485 2.801216 11 12 13 14 11 H 0.000000 12 H 1.780309 0.000000 13 H 1.774752 1.774597 0.000000 14 Cl 2.970355 2.967508 3.799795 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4813163 2.8185654 2.8183546 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.9328738873 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.011909 -0.021278 0.007230 2 C 2 1.9255 1.100 -0.002071 -0.003442 1.529662 3 H 3 1.4430 1.100 1.018484 -0.002855 1.922520 4 H 4 1.4430 1.100 -0.534815 0.867081 1.922385 5 H 5 1.4430 1.100 -0.508258 -0.907128 1.892393 6 C 6 1.9255 1.100 -1.415720 0.066595 -0.575714 7 H 7 1.4430 1.100 -1.392046 0.119023 -1.667743 8 H 8 1.4430 1.100 -1.970379 -0.835688 -0.287983 9 H 9 1.4430 1.100 -1.954725 0.936204 -0.189553 10 C 10 1.9255 1.100 0.799353 -1.170482 -0.575425 11 H 11 1.4430 1.100 0.828828 -1.125091 -1.667647 12 H 12 1.4430 1.100 1.823404 -1.171087 -0.191773 13 H 13 1.4430 1.100 0.324198 -2.116062 -0.284509 14 Cl 14 1.9735 1.100 0.909497 1.628504 -0.556695 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.99D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006590 0.011782 -0.004022 Rot= 1.000000 -0.000003 -0.000004 0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3656448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 769 103. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-15 for 779 85. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.062126183 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004390986 0.007860897 -0.002686473 2 6 0.000781682 0.001401671 -0.000638127 3 1 -0.000039718 -0.000037856 0.000042114 4 1 -0.000018320 -0.000051377 0.000039777 5 1 -0.000037249 -0.000057649 -0.000275414 6 6 0.000927594 0.001389944 -0.000416822 7 1 -0.000054136 -0.000046069 0.000016018 8 1 0.000236790 -0.000076304 0.000133294 9 1 -0.000044148 -0.000052900 -0.000009106 10 6 0.000697411 0.001518146 -0.000416082 11 1 -0.000006597 -0.000076161 0.000022289 12 1 -0.000021276 -0.000071355 0.000000686 13 1 -0.000192037 0.000159530 0.000138465 14 17 -0.006620982 -0.011860517 0.004049383 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860517 RMS 0.002665408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014174157 RMS 0.001796018 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 4 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.04053 0.05459 Eigenvalues --- 0.05468 0.05488 0.05819 0.05833 0.05835 Eigenvalues --- 0.07198 0.07209 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16412 0.18958 0.18973 0.29546 0.29765 Eigenvalues --- 0.29898 0.34017 0.34058 0.34192 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34392 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.85393545D-05 EMin= 3.63068395D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00411406 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00003493 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87724 -0.00081 0.00000 -0.00351 -0.00351 2.87373 R2 2.87725 -0.00081 0.00000 -0.00350 -0.00350 2.87375 R3 2.87729 -0.00081 0.00000 -0.00349 -0.00349 2.87380 R4 3.72654 -0.01417 0.00000 0.00000 0.00000 3.72654 R5 2.06653 -0.00002 0.00000 -0.00030 -0.00030 2.06623 R6 2.06651 -0.00002 0.00000 -0.00030 -0.00030 2.06622 R7 2.07392 -0.00002 0.00000 0.00049 0.00049 2.07441 R8 2.06650 -0.00002 0.00000 -0.00030 -0.00030 2.06620 R9 2.07401 -0.00002 0.00000 0.00049 0.00049 2.07450 R10 2.06652 -0.00002 0.00000 -0.00030 -0.00030 2.06622 R11 2.06653 -0.00002 0.00000 -0.00030 -0.00030 2.06623 R12 2.06653 -0.00002 0.00000 -0.00030 -0.00030 2.06623 R13 2.07399 -0.00002 0.00000 0.00049 0.00049 2.07448 A1 1.96938 0.00022 0.00000 0.00546 0.00539 1.97477 A2 1.96930 0.00022 0.00000 0.00550 0.00543 1.97472 A3 1.84743 -0.00026 0.00000 -0.00642 -0.00639 1.84104 A4 1.96958 0.00023 0.00000 0.00554 0.00547 1.97505 A5 1.84734 -0.00026 0.00000 -0.00644 -0.00642 1.84092 A6 1.84736 -0.00026 0.00000 -0.00644 -0.00642 1.84094 A7 1.94470 0.00014 0.00000 0.00087 0.00086 1.94556 A8 1.94472 0.00014 0.00000 0.00086 0.00085 1.94558 A9 1.89427 -0.00047 0.00000 -0.00236 -0.00236 1.89191 A10 1.90202 -0.00004 0.00000 0.00119 0.00118 1.90321 A11 1.88824 0.00012 0.00000 -0.00031 -0.00031 1.88793 A12 1.88819 0.00012 0.00000 -0.00033 -0.00033 1.88786 A13 1.94458 0.00014 0.00000 0.00086 0.00086 1.94545 A14 1.89456 -0.00047 0.00000 -0.00232 -0.00232 1.89224 A15 1.94458 0.00014 0.00000 0.00084 0.00084 1.94542 A16 1.88826 0.00011 0.00000 -0.00031 -0.00031 1.88795 A17 1.90200 -0.00005 0.00000 0.00117 0.00117 1.90317 A18 1.88818 0.00012 0.00000 -0.00033 -0.00033 1.88784 A19 1.94468 0.00014 0.00000 0.00086 0.00086 1.94554 A20 1.94455 0.00014 0.00000 0.00084 0.00084 1.94539 A21 1.89460 -0.00047 0.00000 -0.00231 -0.00231 1.89229 A22 1.90200 -0.00005 0.00000 0.00118 0.00117 1.90317 A23 1.88828 0.00011 0.00000 -0.00033 -0.00033 1.88795 A24 1.88804 0.00011 0.00000 -0.00033 -0.00033 1.88772 D1 -3.07800 0.00029 0.00000 0.00746 0.00747 -3.07053 D2 -0.94951 0.00043 0.00000 0.01021 0.01022 -0.93930 D3 1.12781 0.00036 0.00000 0.00882 0.00883 1.13664 D4 0.94708 -0.00043 0.00000 -0.01008 -0.01009 0.93700 D5 3.07557 -0.00028 0.00000 -0.00733 -0.00734 3.06823 D6 -1.13029 -0.00036 0.00000 -0.00872 -0.00873 -1.13902 D7 -1.06545 -0.00007 0.00000 -0.00132 -0.00132 -1.06677 D8 1.06303 0.00007 0.00000 0.00143 0.00143 1.06446 D9 3.14036 -0.00000 0.00000 0.00004 0.00004 3.14040 D10 3.07559 -0.00028 0.00000 -0.00715 -0.00716 3.06844 D11 -1.13009 -0.00035 0.00000 -0.00848 -0.00849 -1.13857 D12 0.94732 -0.00042 0.00000 -0.00986 -0.00987 0.93745 D13 -0.94964 0.00043 0.00000 0.01037 0.01038 -0.93926 D14 1.12787 0.00035 0.00000 0.00904 0.00905 1.13692 D15 -3.07791 0.00028 0.00000 0.00766 0.00767 -3.07024 D16 1.06299 0.00007 0.00000 0.00162 0.00162 1.06460 D17 3.14049 0.00000 0.00000 0.00029 0.00029 3.14078 D18 -1.06529 -0.00007 0.00000 -0.00109 -0.00109 -1.06638 D19 -3.07915 0.00028 0.00000 0.00739 0.00740 -3.07174 D20 -0.95082 0.00043 0.00000 0.01011 0.01012 -0.94071 D21 1.12642 0.00035 0.00000 0.00875 0.00876 1.13518 D22 0.94604 -0.00043 0.00000 -0.01011 -0.01012 0.93592 D23 3.07437 -0.00028 0.00000 -0.00740 -0.00741 3.06696 D24 -1.13157 -0.00035 0.00000 -0.00875 -0.00877 -1.14034 D25 -1.06657 -0.00007 0.00000 -0.00135 -0.00135 -1.06792 D26 1.06176 0.00007 0.00000 0.00136 0.00136 1.06312 D27 3.13900 0.00000 0.00000 -0.00000 -0.00000 3.13900 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.014557 0.001800 NO RMS Displacement 0.004106 0.001200 NO Predicted change in Energy=-3.933567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016203 -0.028982 0.009851 2 6 0 -0.001648 -0.002690 1.530267 3 1 0 1.019633 -0.001235 1.920790 4 1 0 -0.534156 0.868841 1.920627 5 1 0 -0.507192 -0.905331 1.897252 6 6 0 -1.416105 0.067443 -0.576296 7 1 0 -1.389974 0.120371 -1.668086 8 1 0 -1.974590 -0.833400 -0.290476 9 1 0 -1.952649 0.938156 -0.189644 10 6 0 0.800289 -1.170358 -0.576048 11 1 0 0.829102 -1.122456 -1.668022 12 1 0 1.823916 -1.168433 -0.191720 13 1 0 0.328227 -2.118447 -0.287293 14 17 0 0.905192 1.620814 -0.554056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520713 0.000000 3 H 2.173802 1.093401 0.000000 4 H 2.173805 1.093395 1.780812 0.000000 5 H 2.138070 1.097731 1.774581 1.774532 0.000000 6 C 1.520721 2.538349 3.488980 2.766713 2.809066 7 H 2.173712 3.488847 4.324468 3.764504 3.813528 8 H 2.138356 2.810282 3.814128 3.140295 2.635258 9 H 2.173701 2.765806 3.764418 2.543653 3.137343 10 C 1.520749 2.538329 2.765712 3.488906 2.810153 11 H 2.173817 3.488993 3.764706 4.324597 3.813660 12 H 2.173710 2.767107 2.543997 3.764704 3.141192 13 H 2.138409 2.808696 3.136281 3.813464 2.634732 14 Cl 1.972000 2.793300 2.961251 2.959940 3.792776 6 7 8 9 10 6 C 0.000000 7 H 1.093384 0.000000 8 H 1.097778 1.774617 0.000000 9 H 1.093398 1.780777 1.774558 0.000000 10 C 2.538613 2.766908 2.809813 3.489098 0.000000 11 H 2.765624 2.543406 3.137177 3.764287 1.093404 12 H 3.488986 3.764274 3.814531 4.324368 1.093400 13 H 2.811465 3.141832 2.637105 3.815069 1.097768 14 Cl 2.793183 2.959759 3.792860 2.960755 2.793229 11 12 13 14 11 H 0.000000 12 H 1.780796 0.000000 13 H 1.774623 1.774471 0.000000 14 Cl 2.961796 2.958925 3.792904 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767685 2.8315388 2.8312804 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 236.1932304379 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.016203 -0.028982 0.009851 2 C 2 1.9255 1.100 -0.001648 -0.002690 1.530267 3 H 3 1.4430 1.100 1.019633 -0.001235 1.920790 4 H 4 1.4430 1.100 -0.534156 0.868841 1.920627 5 H 5 1.4430 1.100 -0.507192 -0.905331 1.897252 6 C 6 1.9255 1.100 -1.416105 0.067443 -0.576296 7 H 7 1.4430 1.100 -1.389974 0.120371 -1.668086 8 H 8 1.4430 1.100 -1.974590 -0.833400 -0.290476 9 H 9 1.4430 1.100 -1.952649 0.938156 -0.189644 10 C 10 1.9255 1.100 0.800289 -1.170358 -0.576048 11 H 11 1.4430 1.100 0.829102 -1.122456 -1.668022 12 H 12 1.4430 1.100 1.823916 -1.168433 -0.191720 13 H 13 1.4430 1.100 0.328227 -2.118447 -0.287293 14 Cl 14 1.9735 1.100 0.905192 1.620814 -0.554056 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003229 -0.005783 0.001973 Rot= 1.000000 -0.000004 -0.000000 -0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3649827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 820 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1082 1039. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.062166426 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005884648 0.010534028 -0.003600785 2 6 0.000022321 0.000044689 -0.000003182 3 1 -0.000001667 0.000000174 0.000003999 4 1 -0.000003867 0.000003569 0.000000703 5 1 -0.000001229 0.000005232 0.000002079 6 6 0.000012396 0.000041778 -0.000020443 7 1 -0.000001048 -0.000005879 -0.000004127 8 1 -0.000001781 0.000001053 -0.000000157 9 1 -0.000002087 -0.000000220 -0.000003795 10 6 0.000027884 0.000029945 -0.000015813 11 1 -0.000000506 -0.000009643 0.000001732 12 1 0.000001034 -0.000007402 0.000005497 13 1 -0.000001508 -0.000003265 0.000004234 14 17 -0.005934589 -0.010634059 0.003630059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010634059 RMS 0.002760467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012707472 RMS 0.001588450 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 4 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.02D-05 DEPred=-3.93D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2346D-01 Trust test= 1.02D+00 RLast= 4.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.03928 0.05447 Eigenvalues --- 0.05457 0.05477 0.05832 0.05847 0.05849 Eigenvalues --- 0.07252 0.07263 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16057 Eigenvalues --- 0.16429 0.19108 0.19124 0.29604 0.29765 Eigenvalues --- 0.29934 0.34017 0.34058 0.34196 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34392 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48739544D-08 EMin= 3.63132497D-03 Quartic linear search produced a step of 0.02824. Iteration 1 RMS(Cart)= 0.00018223 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87373 0.00001 -0.00010 0.00009 -0.00001 2.87372 R2 2.87375 0.00001 -0.00010 0.00009 -0.00001 2.87374 R3 2.87380 0.00001 -0.00010 0.00009 -0.00001 2.87379 R4 3.72654 -0.01271 0.00000 0.00000 -0.00000 3.72654 R5 2.06623 0.00000 -0.00001 0.00000 -0.00000 2.06622 R6 2.06622 0.00000 -0.00001 0.00001 -0.00000 2.06622 R7 2.07441 -0.00000 0.00001 0.00000 0.00002 2.07443 R8 2.06620 0.00000 -0.00001 0.00001 -0.00000 2.06619 R9 2.07450 0.00000 0.00001 0.00000 0.00002 2.07452 R10 2.06622 0.00000 -0.00001 0.00000 -0.00000 2.06622 R11 2.06623 0.00000 -0.00001 0.00001 -0.00000 2.06623 R12 2.06623 0.00000 -0.00001 0.00001 -0.00000 2.06623 R13 2.07448 0.00000 0.00001 0.00000 0.00002 2.07450 A1 1.97477 0.00001 0.00015 0.00003 0.00018 1.97496 A2 1.97472 0.00001 0.00015 0.00003 0.00018 1.97491 A3 1.84104 -0.00001 -0.00018 -0.00003 -0.00021 1.84083 A4 1.97505 0.00001 0.00015 0.00003 0.00018 1.97523 A5 1.84092 -0.00001 -0.00018 -0.00004 -0.00022 1.84070 A6 1.84094 -0.00001 -0.00018 -0.00004 -0.00022 1.84073 A7 1.94556 0.00000 0.00002 0.00000 0.00003 1.94559 A8 1.94558 0.00000 0.00002 0.00000 0.00003 1.94560 A9 1.89191 -0.00000 -0.00007 0.00007 0.00001 1.89192 A10 1.90321 -0.00000 0.00003 -0.00000 0.00003 1.90324 A11 1.88793 -0.00000 -0.00001 -0.00004 -0.00005 1.88788 A12 1.88786 -0.00000 -0.00001 -0.00004 -0.00005 1.88782 A13 1.94545 0.00000 0.00002 0.00000 0.00002 1.94547 A14 1.89224 -0.00000 -0.00007 0.00007 0.00001 1.89225 A15 1.94542 0.00000 0.00002 -0.00000 0.00002 1.94544 A16 1.88795 -0.00000 -0.00001 -0.00003 -0.00004 1.88791 A17 1.90317 -0.00000 0.00003 -0.00000 0.00003 1.90320 A18 1.88784 -0.00000 -0.00001 -0.00004 -0.00005 1.88780 A19 1.94554 0.00000 0.00002 -0.00000 0.00002 1.94556 A20 1.94539 0.00000 0.00002 0.00000 0.00002 1.94542 A21 1.89229 -0.00000 -0.00007 0.00008 0.00001 1.89230 A22 1.90317 -0.00000 0.00003 -0.00000 0.00003 1.90320 A23 1.88795 -0.00000 -0.00001 -0.00004 -0.00005 1.88790 A24 1.88772 -0.00000 -0.00001 -0.00003 -0.00004 1.88767 D1 -3.07053 0.00001 0.00021 0.00010 0.00031 -3.07022 D2 -0.93930 0.00001 0.00029 0.00010 0.00039 -0.93891 D3 1.13664 0.00001 0.00025 0.00010 0.00035 1.13699 D4 0.93700 -0.00001 -0.00028 0.00000 -0.00028 0.93672 D5 3.06823 -0.00001 -0.00021 0.00000 -0.00020 3.06802 D6 -1.13902 -0.00001 -0.00025 0.00001 -0.00024 -1.13926 D7 -1.06677 -0.00000 -0.00004 0.00005 0.00002 -1.06675 D8 1.06446 0.00000 0.00004 0.00005 0.00009 1.06455 D9 3.14040 0.00000 0.00000 0.00005 0.00006 3.14046 D10 3.06844 -0.00001 -0.00020 -0.00003 -0.00023 3.06821 D11 -1.13857 -0.00001 -0.00024 -0.00002 -0.00026 -1.13883 D12 0.93745 -0.00001 -0.00028 -0.00002 -0.00030 0.93715 D13 -0.93926 0.00001 0.00029 0.00008 0.00037 -0.93889 D14 1.13692 0.00001 0.00026 0.00008 0.00034 1.13726 D15 -3.07024 0.00001 0.00022 0.00008 0.00030 -3.06994 D16 1.06460 0.00000 0.00005 0.00002 0.00007 1.06467 D17 3.14078 0.00000 0.00001 0.00003 0.00003 3.14081 D18 -1.06638 -0.00000 -0.00003 0.00003 -0.00000 -1.06639 D19 -3.07174 0.00001 0.00021 0.00006 0.00027 -3.07147 D20 -0.94071 0.00001 0.00029 0.00006 0.00034 -0.94036 D21 1.13518 0.00001 0.00025 0.00006 0.00031 1.13549 D22 0.93592 -0.00001 -0.00029 -0.00004 -0.00032 0.93560 D23 3.06696 -0.00001 -0.00021 -0.00004 -0.00025 3.06671 D24 -1.14034 -0.00001 -0.00025 -0.00004 -0.00028 -1.14062 D25 -1.06792 -0.00000 -0.00004 0.00002 -0.00002 -1.06794 D26 1.06312 0.00000 0.00004 0.00001 0.00005 1.06317 D27 3.13900 0.00000 -0.00000 0.00002 0.00002 3.13902 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-3.737182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5207 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5207 -DE/DX = 0.0 ! ! R4 R(1,14) 1.972 -DE/DX = -0.0127 ! ! R5 R(2,3) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0934 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1462 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.1433 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.4837 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.1623 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.477 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.4784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4726 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4733 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.3984 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0458 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1707 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1667 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4659 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.4173 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4641 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1717 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0436 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1654 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.4712 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4628 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4201 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0438 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1715 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1582 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9284 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.8178 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.1246 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.6859 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.7965 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.261 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1213 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9892 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9317 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.8084 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.2355 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 53.712 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -53.8155 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.1407 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.9119 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.9973 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9534 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0991 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.998 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.8985 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 65.0411 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.6244 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.7239 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.3366 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1875 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.912 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017277 -0.030909 0.010511 2 6 0 -0.002564 -0.004332 1.530917 3 1 0 1.018745 -0.002791 1.921361 4 1 0 -0.535102 0.867215 1.921198 5 1 0 -0.508024 -0.906937 1.898134 6 6 0 -1.417099 0.065812 -0.575768 7 1 0 -1.390879 0.118741 -1.667555 8 1 0 -1.975802 -0.834935 -0.290036 9 1 0 -1.953540 0.936589 -0.189123 10 6 0 0.799415 -1.172066 -0.575523 11 1 0 0.828219 -1.124056 -1.667490 12 1 0 1.823031 -1.170059 -0.191168 13 1 0 0.327514 -2.120288 -0.286904 14 17 0 0.917204 1.642307 -0.561408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520710 0.000000 3 H 2.173817 1.093399 0.000000 4 H 2.173820 1.093394 1.780829 0.000000 5 H 2.138078 1.097740 1.774555 1.774508 0.000000 6 C 1.520717 2.538495 3.489083 2.766768 2.809422 7 H 2.173725 3.488952 4.324509 3.764533 3.813867 8 H 2.138365 2.810594 3.814453 3.140459 2.635839 9 H 2.173711 2.765895 3.764446 2.543665 3.137633 10 C 1.520744 2.538477 2.765817 3.489014 2.810457 11 H 2.173827 3.489096 3.764756 4.324637 3.813969 12 H 2.173723 2.767181 2.544046 3.764753 3.141374 13 H 2.138420 2.809038 3.136563 3.813790 2.635287 14 Cl 2.000000 2.816952 2.980067 2.978807 3.818280 6 7 8 9 10 6 C 0.000000 7 H 1.093383 0.000000 8 H 1.097787 1.774596 0.000000 9 H 1.093396 1.780793 1.774535 0.000000 10 C 2.538756 2.766967 2.810159 3.489197 0.000000 11 H 2.765700 2.543411 3.137436 3.764307 1.093402 12 H 3.489089 3.764298 3.814868 4.324403 1.093400 13 H 2.811788 3.142025 2.637690 3.815398 1.097778 14 Cl 2.816827 2.978600 3.818357 2.979564 2.816873 11 12 13 14 11 H 0.000000 12 H 1.780814 0.000000 13 H 1.774599 1.774450 0.000000 14 Cl 2.980621 2.977751 3.818404 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762765 2.7877801 2.7875330 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.1578956366 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.017277 -0.030909 0.010511 2 C 2 1.9255 1.100 -0.002564 -0.004332 1.530917 3 H 3 1.4430 1.100 1.018745 -0.002791 1.921361 4 H 4 1.4430 1.100 -0.535102 0.867215 1.921198 5 H 5 1.4430 1.100 -0.508024 -0.906937 1.898134 6 C 6 1.9255 1.100 -1.417099 0.065812 -0.575768 7 H 7 1.4430 1.100 -1.390879 0.118741 -1.667555 8 H 8 1.4430 1.100 -1.975802 -0.834935 -0.290036 9 H 9 1.4430 1.100 -1.953540 0.936589 -0.189123 10 C 10 1.9255 1.100 0.799415 -1.172066 -0.575523 11 H 11 1.4430 1.100 0.828219 -1.124056 -1.667490 12 H 12 1.4430 1.100 1.823031 -1.170059 -0.191168 13 H 13 1.4430 1.100 0.327514 -2.120288 -0.286904 14 Cl 14 1.9735 1.100 0.917204 1.642307 -0.561408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006533 0.011693 -0.003999 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 775 106. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 688 233. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -618.061379055 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005743965 0.010283343 -0.003513696 2 6 0.000767396 0.001374880 -0.000620643 3 1 -0.000036181 -0.000034436 0.000038902 4 1 -0.000016388 -0.000048207 0.000037216 5 1 -0.000037659 -0.000056493 -0.000274672 6 6 0.000904686 0.001361745 -0.000410440 7 1 -0.000052527 -0.000045593 0.000015676 8 1 0.000236913 -0.000075892 0.000132731 9 1 -0.000042744 -0.000050507 -0.000007642 10 6 0.000687427 0.001484819 -0.000410561 11 1 -0.000006531 -0.000072268 0.000020567 12 1 -0.000020878 -0.000067743 0.000000322 13 1 -0.000190783 0.000159871 0.000139474 14 17 -0.007936698 -0.014213521 0.004852766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014213521 RMS 0.003267705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016987191 RMS 0.002142784 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 5 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.03928 0.05446 Eigenvalues --- 0.05457 0.05476 0.05832 0.05847 0.05849 Eigenvalues --- 0.07254 0.07265 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16057 Eigenvalues --- 0.16429 0.19114 0.19130 0.29604 0.29765 Eigenvalues --- 0.29934 0.34017 0.34058 0.34196 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34392 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.69598604D-05 EMin= 3.63134520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410749 RMS(Int)= 0.00002459 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001731 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 -0.00079 0.00000 -0.00340 -0.00340 2.87032 R2 2.87374 -0.00078 0.00000 -0.00339 -0.00339 2.87034 R3 2.87379 -0.00078 0.00000 -0.00339 -0.00339 2.87040 R4 3.77945 -0.01699 0.00000 0.00000 -0.00000 3.77945 R5 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R6 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06592 R7 2.07443 -0.00002 0.00000 0.00049 0.00049 2.07491 R8 2.06619 -0.00002 0.00000 -0.00029 -0.00029 2.06590 R9 2.07452 -0.00002 0.00000 0.00048 0.00048 2.07500 R10 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R11 2.06623 -0.00002 0.00000 -0.00029 -0.00029 2.06594 R12 2.06623 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R13 2.07450 -0.00002 0.00000 0.00049 0.00049 2.07499 A1 1.97496 0.00021 0.00000 0.00536 0.00529 1.98024 A2 1.97491 0.00021 0.00000 0.00540 0.00533 1.98023 A3 1.84083 -0.00025 0.00000 -0.00642 -0.00639 1.83443 A4 1.97523 0.00021 0.00000 0.00543 0.00535 1.98059 A5 1.84070 -0.00025 0.00000 -0.00644 -0.00642 1.83428 A6 1.84073 -0.00025 0.00000 -0.00644 -0.00641 1.83431 A7 1.94559 0.00014 0.00000 0.00086 0.00086 1.94645 A8 1.94560 0.00014 0.00000 0.00084 0.00084 1.94644 A9 1.89192 -0.00047 0.00000 -0.00234 -0.00234 1.88957 A10 1.90324 -0.00004 0.00000 0.00119 0.00119 1.90443 A11 1.88788 0.00012 0.00000 -0.00031 -0.00031 1.88758 A12 1.88782 0.00012 0.00000 -0.00033 -0.00033 1.88748 A13 1.94547 0.00014 0.00000 0.00086 0.00086 1.94633 A14 1.89225 -0.00046 0.00000 -0.00231 -0.00231 1.88994 A15 1.94544 0.00013 0.00000 0.00083 0.00083 1.94626 A16 1.88791 0.00012 0.00000 -0.00032 -0.00032 1.88759 A17 1.90320 -0.00004 0.00000 0.00118 0.00118 1.90438 A18 1.88780 0.00012 0.00000 -0.00034 -0.00034 1.88746 A19 1.94556 0.00014 0.00000 0.00085 0.00085 1.94641 A20 1.94542 0.00014 0.00000 0.00084 0.00084 1.94625 A21 1.89230 -0.00047 0.00000 -0.00231 -0.00231 1.88999 A22 1.90320 -0.00004 0.00000 0.00118 0.00118 1.90438 A23 1.88790 0.00012 0.00000 -0.00033 -0.00033 1.88757 A24 1.88767 0.00012 0.00000 -0.00033 -0.00033 1.88735 D1 -3.07022 0.00028 0.00000 0.00754 0.00755 -3.06266 D2 -0.93891 0.00042 0.00000 0.01029 0.01030 -0.92861 D3 1.13699 0.00035 0.00000 0.00889 0.00890 1.14590 D4 0.93672 -0.00042 0.00000 -0.01017 -0.01018 0.92654 D5 3.06802 -0.00028 0.00000 -0.00743 -0.00743 3.06059 D6 -1.13926 -0.00035 0.00000 -0.00882 -0.00883 -1.14809 D7 -1.06675 -0.00007 0.00000 -0.00132 -0.00132 -1.06808 D8 1.06455 0.00007 0.00000 0.00142 0.00142 1.06597 D9 3.14046 -0.00000 0.00000 0.00003 0.00003 3.14048 D10 3.06821 -0.00028 0.00000 -0.00719 -0.00720 3.06101 D11 -1.13883 -0.00035 0.00000 -0.00853 -0.00854 -1.14737 D12 0.93715 -0.00042 0.00000 -0.00991 -0.00992 0.92723 D13 -0.93889 0.00042 0.00000 0.01051 0.01052 -0.92837 D14 1.13726 0.00035 0.00000 0.00917 0.00918 1.14644 D15 -3.06994 0.00028 0.00000 0.00779 0.00780 -3.06215 D16 1.06467 0.00007 0.00000 0.00166 0.00166 1.06633 D17 3.14081 0.00000 0.00000 0.00032 0.00032 3.14114 D18 -1.06639 -0.00007 0.00000 -0.00106 -0.00106 -1.06745 D19 -3.07147 0.00028 0.00000 0.00757 0.00758 -3.06389 D20 -0.94036 0.00042 0.00000 0.01029 0.01030 -0.93006 D21 1.13549 0.00035 0.00000 0.00893 0.00894 1.14443 D22 0.93560 -0.00042 0.00000 -0.01011 -0.01012 0.92548 D23 3.06671 -0.00028 0.00000 -0.00739 -0.00740 3.05931 D24 -1.14062 -0.00035 0.00000 -0.00875 -0.00876 -1.14939 D25 -1.06794 -0.00007 0.00000 -0.00126 -0.00126 -1.06921 D26 1.06317 0.00007 0.00000 0.00146 0.00146 1.06462 D27 3.13902 -0.00000 0.00000 0.00009 0.00009 3.13912 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.014529 0.001800 NO RMS Displacement 0.004099 0.001200 NO Predicted change in Energy=-3.854628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021560 -0.038598 0.013128 2 6 0 -0.002138 -0.003584 1.531510 3 1 0 1.019897 -0.001180 1.919609 4 1 0 -0.534444 0.868968 1.919420 5 1 0 -0.506948 -0.905119 1.902993 6 6 0 -1.417475 0.066641 -0.576336 7 1 0 -1.388808 0.120015 -1.667883 8 1 0 -1.980003 -0.832630 -0.292490 9 1 0 -1.951442 0.938530 -0.189214 10 6 0 0.800339 -1.171932 -0.576144 11 1 0 0.828534 -1.121357 -1.667855 12 1 0 1.823501 -1.167453 -0.191043 13 1 0 0.331494 -2.122645 -0.289769 14 17 0 0.912892 1.634639 -0.558779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518910 0.000000 3 H 2.172717 1.093244 0.000000 4 H 2.172711 1.093239 1.781329 0.000000 5 H 2.134959 1.097997 1.774440 1.774376 0.000000 6 C 1.518921 2.539906 3.489286 2.766274 2.814329 7 H 2.172631 3.489162 4.322805 3.762926 3.818342 8 H 2.135272 2.815358 3.818912 3.142868 2.644861 9 H 2.172594 2.765548 3.762850 2.541468 3.140531 10 C 1.518949 2.539924 2.765438 3.489234 2.815370 11 H 2.172725 3.489323 3.763153 4.322921 3.818538 12 H 2.172614 2.766720 2.541815 3.763106 3.144010 13 H 2.135333 2.814034 3.139405 3.818392 2.644534 14 Cl 2.000000 2.808980 2.971491 2.970270 3.811383 6 7 8 9 10 6 C 0.000000 7 H 1.093227 0.000000 8 H 1.098041 1.774472 0.000000 9 H 1.093241 1.781288 1.774398 0.000000 10 C 2.540228 2.766476 2.815295 3.489421 0.000000 11 H 2.765377 2.541183 3.140521 3.762683 1.093246 12 H 3.489321 3.762653 3.819560 4.322657 1.093244 13 H 2.816733 3.144545 2.647105 3.820039 1.098035 14 Cl 2.808832 2.970188 3.811452 2.970784 2.808880 11 12 13 14 11 H 0.000000 12 H 1.781308 0.000000 13 H 1.774471 1.774323 0.000000 14 Cl 2.971983 2.969202 3.811505 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4718199 2.8005315 2.8002424 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 235.4152665032 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021560 -0.038598 0.013128 2 C 2 1.9255 1.100 -0.002138 -0.003584 1.531510 3 H 3 1.4430 1.100 1.019897 -0.001180 1.919609 4 H 4 1.4430 1.100 -0.534444 0.868968 1.919420 5 H 5 1.4430 1.100 -0.506948 -0.905119 1.902993 6 C 6 1.9255 1.100 -1.417475 0.066641 -0.576336 7 H 7 1.4430 1.100 -1.388808 0.120015 -1.667883 8 H 8 1.4430 1.100 -1.980003 -0.832630 -0.292490 9 H 9 1.4430 1.100 -1.951442 0.938530 -0.189214 10 C 10 1.9255 1.100 0.800339 -1.171932 -0.576144 11 H 11 1.4430 1.100 0.828534 -1.121357 -1.667855 12 H 12 1.4430 1.100 1.823501 -1.167453 -0.191043 13 H 13 1.4430 1.100 0.331494 -2.122645 -0.289769 14 Cl 14 1.9735 1.100 0.912892 1.634639 -0.558779 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003227 -0.005771 0.001969 Rot= 1.000000 -0.000004 -0.000002 -0.000004 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 712 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 759 133. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.061418472 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007213707 0.012915425 -0.004414968 2 6 0.000019888 0.000040312 0.000000136 3 1 0.000000018 0.000002082 0.000000885 4 1 -0.000002068 0.000005292 -0.000002016 5 1 -0.000001181 0.000006603 -0.000000178 6 6 0.000007905 0.000036871 -0.000019444 7 1 0.000000824 -0.000005146 -0.000002699 8 1 0.000000829 -0.000000310 0.000001078 9 1 -0.000000192 0.000000278 -0.000002873 10 6 0.000026557 0.000023464 -0.000014993 11 1 -0.000001508 -0.000007575 0.000002077 12 1 0.000000622 -0.000003760 0.000004794 13 1 -0.000002170 -0.000001511 0.000006123 14 17 -0.007263231 -0.013012025 0.004442078 ------------------------------------------------------------------- Cartesian Forces: Max 0.013012025 RMS 0.003381119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015549898 RMS 0.001943748 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 5 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-05 DEPred=-3.85D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 5.0454D-01 1.2428D-01 Trust test= 1.02D+00 RLast= 4.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.03813 0.05435 Eigenvalues --- 0.05445 0.05466 0.05846 0.05861 0.05863 Eigenvalues --- 0.07308 0.07318 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16056 Eigenvalues --- 0.16442 0.19266 0.19284 0.29636 0.29765 Eigenvalues --- 0.29968 0.34017 0.34058 0.34199 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34393 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08078158D-08 EMin= 3.63203674D-03 Quartic linear search produced a step of 0.02782. Iteration 1 RMS(Cart)= 0.00018056 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00000 -0.00009 0.00008 -0.00002 2.87030 R2 2.87034 0.00000 -0.00009 0.00007 -0.00002 2.87033 R3 2.87040 0.00000 -0.00009 0.00008 -0.00002 2.87038 R4 3.77945 -0.01555 -0.00000 0.00000 0.00000 3.77945 R5 2.06593 0.00000 -0.00001 0.00000 -0.00000 2.06593 R6 2.06592 0.00000 -0.00001 0.00001 -0.00000 2.06592 R7 2.07491 -0.00000 0.00001 -0.00000 0.00001 2.07493 R8 2.06590 0.00000 -0.00001 0.00000 -0.00000 2.06590 R9 2.07500 0.00000 0.00001 0.00000 0.00002 2.07501 R10 2.06593 0.00000 -0.00001 0.00000 -0.00000 2.06592 R11 2.06594 0.00000 -0.00001 0.00000 -0.00000 2.06593 R12 2.06593 0.00000 -0.00001 0.00001 -0.00000 2.06593 R13 2.07499 0.00000 0.00001 0.00000 0.00002 2.07500 A1 1.98024 0.00001 0.00015 0.00003 0.00017 1.98041 A2 1.98023 0.00001 0.00015 0.00003 0.00017 1.98041 A3 1.83443 -0.00001 -0.00018 -0.00003 -0.00021 1.83422 A4 1.98059 0.00001 0.00015 0.00003 0.00017 1.98076 A5 1.83428 -0.00001 -0.00018 -0.00003 -0.00021 1.83407 A6 1.83431 -0.00001 -0.00018 -0.00003 -0.00021 1.83410 A7 1.94645 0.00000 0.00002 -0.00002 0.00001 1.94645 A8 1.94644 0.00000 0.00002 -0.00002 0.00001 1.94645 A9 1.88957 -0.00000 -0.00007 0.00007 0.00000 1.88958 A10 1.90443 0.00000 0.00003 0.00000 0.00003 1.90446 A11 1.88758 -0.00000 -0.00001 -0.00002 -0.00002 1.88755 A12 1.88748 -0.00000 -0.00001 -0.00002 -0.00003 1.88746 A13 1.94633 0.00000 0.00002 -0.00002 0.00000 1.94633 A14 1.88994 -0.00000 -0.00006 0.00007 0.00000 1.88994 A15 1.94626 0.00000 0.00002 -0.00002 0.00000 1.94627 A16 1.88759 0.00000 -0.00001 -0.00001 -0.00002 1.88757 A17 1.90438 0.00000 0.00003 0.00000 0.00003 1.90441 A18 1.88746 0.00000 -0.00001 -0.00001 -0.00002 1.88744 A19 1.94641 0.00000 0.00002 -0.00002 0.00000 1.94641 A20 1.94625 0.00000 0.00002 -0.00002 0.00000 1.94625 A21 1.88999 -0.00000 -0.00006 0.00007 0.00001 1.89000 A22 1.90438 0.00000 0.00003 -0.00000 0.00003 1.90442 A23 1.88757 -0.00000 -0.00001 -0.00002 -0.00002 1.88755 A24 1.88735 -0.00000 -0.00001 -0.00001 -0.00002 1.88732 D1 -3.06266 0.00001 0.00021 0.00001 0.00022 -3.06244 D2 -0.92861 0.00001 0.00029 -0.00002 0.00027 -0.92834 D3 1.14590 0.00001 0.00025 -0.00001 0.00024 1.14614 D4 0.92654 -0.00001 -0.00028 -0.00008 -0.00037 0.92617 D5 3.06059 -0.00001 -0.00021 -0.00011 -0.00031 3.06028 D6 -1.14809 -0.00001 -0.00025 -0.00010 -0.00034 -1.14843 D7 -1.06808 -0.00000 -0.00004 -0.00004 -0.00008 -1.06815 D8 1.06597 0.00000 0.00004 -0.00006 -0.00002 1.06595 D9 3.14048 -0.00000 0.00000 -0.00005 -0.00005 3.14043 D10 3.06101 -0.00001 -0.00020 -0.00013 -0.00033 3.06067 D11 -1.14737 -0.00001 -0.00024 -0.00012 -0.00036 -1.14773 D12 0.92723 -0.00001 -0.00028 -0.00010 -0.00038 0.92685 D13 -0.92837 0.00001 0.00029 -0.00004 0.00025 -0.92812 D14 1.14644 0.00001 0.00026 -0.00003 0.00023 1.14666 D15 -3.06215 0.00001 0.00022 -0.00001 0.00020 -3.06194 D16 1.06633 0.00000 0.00005 -0.00009 -0.00004 1.06629 D17 3.14114 -0.00000 0.00001 -0.00008 -0.00007 3.14107 D18 -1.06745 -0.00000 -0.00003 -0.00006 -0.00009 -1.06754 D19 -3.06389 0.00001 0.00021 -0.00002 0.00019 -3.06371 D20 -0.93006 0.00001 0.00029 -0.00005 0.00023 -0.92983 D21 1.14443 0.00001 0.00025 -0.00004 0.00021 1.14464 D22 0.92548 -0.00001 -0.00028 -0.00012 -0.00040 0.92508 D23 3.05931 -0.00001 -0.00021 -0.00015 -0.00035 3.05896 D24 -1.14939 -0.00001 -0.00024 -0.00013 -0.00037 -1.14976 D25 -1.06921 -0.00000 -0.00004 -0.00007 -0.00010 -1.06931 D26 1.06462 0.00000 0.00004 -0.00010 -0.00006 1.06457 D27 3.13912 -0.00000 0.00000 -0.00008 -0.00008 3.13904 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.387572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5189 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5189 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0 -DE/DX = -0.0155 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0932 -DE/DX = 0.0 ! ! R7 R(2,5) 1.098 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.098 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0932 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0932 -DE/DX = 0.0 ! ! R13 R(10,13) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4595 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.459 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.1054 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.4793 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.0968 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.0984 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5232 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.523 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2645 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1156 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1502 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1449 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5165 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.2855 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5127 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1511 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1129 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1435 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5209 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5121 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2886 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1131 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.15 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.4776 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.2055 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.6551 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.0867 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.3588 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.7805 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1963 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.0758 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9365 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.3827 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.7397 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 53.1263 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -53.1916 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.686 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.448 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.0963 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9738 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.1602 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.5482 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.2887 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 65.5709 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.0259 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.2854 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.855 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.261 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9985 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022636 -0.040526 0.013788 2 6 0 -0.003065 -0.005231 1.532152 3 1 0 1.019004 -0.002832 1.920157 4 1 0 -0.535310 0.867402 1.919957 5 1 0 -0.507888 -0.906675 1.903856 6 6 0 -1.418463 0.064996 -0.575806 7 1 0 -1.389676 0.118479 -1.667343 8 1 0 -1.981163 -0.834231 -0.292133 9 1 0 -1.952350 0.936902 -0.188617 10 6 0 0.799459 -1.173642 -0.575605 11 1 0 0.827570 -1.122999 -1.667314 12 1 0 1.822633 -1.168998 -0.190541 13 1 0 0.330826 -2.124484 -0.289278 14 17 0 0.924901 1.656134 -0.566127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518900 0.000000 3 H 2.172712 1.093242 0.000000 4 H 2.172705 1.093237 1.781347 0.000000 5 H 2.134957 1.098003 1.774428 1.774362 0.000000 6 C 1.518911 2.540033 3.489366 2.766342 2.814608 7 H 2.172622 3.489235 4.322801 3.762918 3.818633 8 H 2.135272 2.815693 3.819221 3.143150 2.645403 9 H 2.172586 2.765568 3.762840 2.541440 3.140651 10 C 1.518939 2.540052 2.765470 3.489312 2.815698 11 H 2.172717 3.489404 3.763159 4.322922 3.818835 12 H 2.172605 2.766802 2.541812 3.763113 3.144303 13 H 2.135337 2.814306 3.139522 3.818677 2.645059 14 Cl 2.028000 2.832672 2.990423 2.989135 3.836886 6 7 8 9 10 6 C 0.000000 7 H 1.093225 0.000000 8 H 1.098049 1.774463 0.000000 9 H 1.093239 1.781306 1.774390 0.000000 10 C 2.540355 2.766547 2.815567 3.489499 0.000000 11 H 2.765390 2.541151 3.140619 3.762671 1.093244 12 H 3.489394 3.762641 3.819850 4.322651 1.093243 13 H 2.817079 3.144849 2.647651 3.820354 1.098044 14 Cl 2.832520 2.989035 3.836952 2.989713 2.832571 11 12 13 14 11 H 0.000000 12 H 1.781326 0.000000 13 H 1.774460 1.774314 0.000000 14 Cl 2.990931 2.988036 3.837010 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4714021 2.7573675 2.7570885 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.3965232934 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.022636 -0.040526 0.013788 2 C 2 1.9255 1.100 -0.003065 -0.005231 1.532152 3 H 3 1.4430 1.100 1.019004 -0.002832 1.920157 4 H 4 1.4430 1.100 -0.535310 0.867402 1.919957 5 H 5 1.4430 1.100 -0.507888 -0.906675 1.903856 6 C 6 1.9255 1.100 -1.418463 0.064996 -0.575806 7 H 7 1.4430 1.100 -1.389676 0.118479 -1.667343 8 H 8 1.4430 1.100 -1.981163 -0.834231 -0.292133 9 H 9 1.4430 1.100 -1.952350 0.936902 -0.188617 10 C 10 1.9255 1.100 0.799459 -1.173642 -0.575605 11 H 11 1.4430 1.100 0.827570 -1.122999 -1.667314 12 H 12 1.4430 1.100 1.822633 -1.168998 -0.190541 13 H 13 1.4430 1.100 0.330826 -2.124484 -0.289278 14 Cl 14 1.9735 1.100 0.924901 1.656134 -0.566127 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006529 0.011689 -0.003996 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3722988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 714 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 954 766. Error on total polarization charges = 0.00898 SCF Done: E(RB3LYP) = -618.060496020 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006847022 0.012256855 -0.004188341 2 6 0.000754866 0.001351253 -0.000617167 3 1 -0.000033039 -0.000032850 0.000035847 4 1 -0.000016811 -0.000045947 0.000034750 5 1 -0.000038535 -0.000057714 -0.000269086 6 6 0.000895416 0.001335586 -0.000398758 7 1 -0.000051220 -0.000047576 0.000014472 8 1 0.000231832 -0.000077964 0.000132294 9 1 -0.000041957 -0.000049478 -0.000004961 10 6 0.000671542 0.001464757 -0.000401191 11 1 -0.000008086 -0.000068703 0.000018625 12 1 -0.000020852 -0.000065815 0.000001814 13 1 -0.000189104 0.000154530 0.000139079 14 17 -0.009001075 -0.016116933 0.005502622 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116933 RMS 0.003761479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019262754 RMS 0.002424262 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 6 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.03813 0.05434 Eigenvalues --- 0.05445 0.05465 0.05846 0.05861 0.05863 Eigenvalues --- 0.07310 0.07320 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16056 Eigenvalues --- 0.16442 0.19271 0.19289 0.29636 0.29765 Eigenvalues --- 0.29968 0.34017 0.34058 0.34199 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34393 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53438608D-05 EMin= 3.63205559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409997 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00003428 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87030 -0.00078 0.00000 -0.00334 -0.00334 2.86696 R2 2.87033 -0.00077 0.00000 -0.00334 -0.00334 2.86699 R3 2.87038 -0.00077 0.00000 -0.00333 -0.00333 2.86704 R4 3.83236 -0.01926 0.00000 0.00000 -0.00000 3.83236 R5 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R6 2.06592 -0.00002 0.00000 -0.00029 -0.00029 2.06563 R7 2.07493 -0.00002 0.00000 0.00049 0.00049 2.07542 R8 2.06590 -0.00002 0.00000 -0.00029 -0.00029 2.06561 R9 2.07501 -0.00002 0.00000 0.00048 0.00048 2.07550 R10 2.06592 -0.00002 0.00000 -0.00029 -0.00029 2.06563 R11 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R12 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R13 2.07500 -0.00002 0.00000 0.00049 0.00049 2.07550 A1 1.98041 0.00020 0.00000 0.00524 0.00516 1.98558 A2 1.98041 0.00020 0.00000 0.00530 0.00522 1.98563 A3 1.83422 -0.00025 0.00000 -0.00641 -0.00639 1.82784 A4 1.98076 0.00020 0.00000 0.00530 0.00523 1.98599 A5 1.83407 -0.00024 0.00000 -0.00642 -0.00640 1.82767 A6 1.83410 -0.00024 0.00000 -0.00642 -0.00640 1.82770 A7 1.94645 0.00013 0.00000 0.00083 0.00083 1.94728 A8 1.94645 0.00013 0.00000 0.00081 0.00081 1.94726 A9 1.88958 -0.00046 0.00000 -0.00231 -0.00231 1.88727 A10 1.90446 -0.00004 0.00000 0.00121 0.00120 1.90566 A11 1.88755 0.00012 0.00000 -0.00030 -0.00030 1.88725 A12 1.88746 0.00012 0.00000 -0.00034 -0.00034 1.88712 A13 1.94633 0.00013 0.00000 0.00084 0.00083 1.94717 A14 1.88994 -0.00045 0.00000 -0.00229 -0.00229 1.88766 A15 1.94627 0.00013 0.00000 0.00080 0.00080 1.94707 A16 1.88757 0.00011 0.00000 -0.00032 -0.00032 1.88725 A17 1.90441 -0.00004 0.00000 0.00121 0.00120 1.90562 A18 1.88744 0.00012 0.00000 -0.00033 -0.00033 1.88710 A19 1.94641 0.00013 0.00000 0.00081 0.00081 1.94722 A20 1.94625 0.00013 0.00000 0.00081 0.00081 1.94707 A21 1.89000 -0.00046 0.00000 -0.00228 -0.00228 1.88772 A22 1.90442 -0.00004 0.00000 0.00120 0.00120 1.90562 A23 1.88755 0.00012 0.00000 -0.00032 -0.00032 1.88722 A24 1.88732 0.00011 0.00000 -0.00033 -0.00033 1.88700 D1 -3.06244 0.00027 0.00000 0.00757 0.00758 -3.05486 D2 -0.92834 0.00041 0.00000 0.01031 0.01032 -0.91803 D3 1.14614 0.00034 0.00000 0.00891 0.00892 1.15506 D4 0.92617 -0.00041 0.00000 -0.01028 -0.01029 0.91588 D5 3.06028 -0.00027 0.00000 -0.00755 -0.00756 3.05272 D6 -1.14843 -0.00034 0.00000 -0.00894 -0.00895 -1.15738 D7 -1.06815 -0.00007 0.00000 -0.00137 -0.00137 -1.06952 D8 1.06595 0.00007 0.00000 0.00136 0.00136 1.06731 D9 3.14043 -0.00000 0.00000 -0.00003 -0.00003 3.14040 D10 3.06067 -0.00027 0.00000 -0.00726 -0.00727 3.05340 D11 -1.14773 -0.00034 0.00000 -0.00861 -0.00862 -1.15635 D12 0.92685 -0.00041 0.00000 -0.00999 -0.01000 0.91685 D13 -0.92812 0.00041 0.00000 0.01059 0.01060 -0.91751 D14 1.14666 0.00034 0.00000 0.00925 0.00926 1.15592 D15 -3.06194 0.00027 0.00000 0.00787 0.00788 -3.05406 D16 1.06629 0.00007 0.00000 0.00167 0.00167 1.06796 D17 3.14107 0.00000 0.00000 0.00033 0.00033 3.14140 D18 -1.06754 -0.00007 0.00000 -0.00105 -0.00105 -1.06859 D19 -3.06371 0.00027 0.00000 0.00774 0.00775 -3.05596 D20 -0.92983 0.00041 0.00000 0.01045 0.01046 -0.91937 D21 1.14464 0.00034 0.00000 0.00910 0.00911 1.15374 D22 0.92508 -0.00041 0.00000 -0.01009 -0.01010 0.91498 D23 3.05896 -0.00027 0.00000 -0.00737 -0.00738 3.05157 D24 -1.14976 -0.00034 0.00000 -0.00873 -0.00874 -1.15850 D25 -1.06931 -0.00007 0.00000 -0.00117 -0.00117 -1.07048 D26 1.06457 0.00007 0.00000 0.00155 0.00155 1.06612 D27 3.13904 -0.00000 0.00000 0.00019 0.00019 3.13923 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.014496 0.001800 NO RMS Displacement 0.004092 0.001200 NO Predicted change in Energy=-3.773696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026903 -0.048197 0.016400 2 6 0 -0.002643 -0.004488 1.532708 3 1 0 1.020155 -0.001267 1.918347 4 1 0 -0.534630 0.869176 1.918108 5 1 0 -0.506847 -0.904813 1.908709 6 6 0 -1.418806 0.065785 -0.576343 7 1 0 -1.387568 0.119688 -1.667639 8 1 0 -1.985325 -0.831951 -0.294559 9 1 0 -1.950211 0.938796 -0.188661 10 6 0 0.800352 -1.173488 -0.576212 11 1 0 0.827897 -1.120204 -1.667656 12 1 0 1.823039 -1.166421 -0.190328 13 1 0 0.334745 -2.126817 -0.292223 14 17 0 0.920586 1.648494 -0.563505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517131 0.000000 3 H 2.171620 1.093089 0.000000 4 H 2.171601 1.093084 1.781861 0.000000 5 H 2.131893 1.098264 1.774323 1.774231 0.000000 6 C 1.517146 2.541368 3.489485 2.765771 2.819435 7 H 2.171539 3.489363 4.321002 3.761225 3.823027 8 H 2.132225 2.820395 3.823598 3.145511 2.654354 9 H 2.171479 2.765125 3.761154 2.539132 3.143431 10 C 1.517175 2.541437 2.765003 3.489453 2.820600 11 H 2.171619 3.489549 3.761436 4.321090 3.823391 12 H 2.171508 2.766234 2.539432 3.761351 3.146865 13 H 2.132299 2.819305 3.142351 3.823264 2.654368 14 Cl 2.028000 2.824678 2.981814 2.980502 3.829984 6 7 8 9 10 6 C 0.000000 7 H 1.093073 0.000000 8 H 1.098305 1.774339 0.000000 9 H 1.093086 1.781820 1.774258 0.000000 10 C 2.541744 2.765955 2.820633 3.489633 0.000000 11 H 2.764998 2.538822 3.143677 3.760957 1.093091 12 H 3.489541 3.760920 3.824443 4.320805 1.093089 13 H 2.821909 3.147207 2.656955 3.824884 1.098306 14 Cl 2.824515 2.980592 3.830046 2.980881 2.824570 11 12 13 14 11 H 0.000000 12 H 1.781837 0.000000 13 H 1.774340 1.774193 0.000000 14 Cl 2.982185 2.979501 3.830114 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4671899 2.7699171 2.7696046 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.6526481447 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.026903 -0.048197 0.016400 2 C 2 1.9255 1.100 -0.002643 -0.004488 1.532708 3 H 3 1.4430 1.100 1.020155 -0.001267 1.918347 4 H 4 1.4430 1.100 -0.534630 0.869176 1.918108 5 H 5 1.4430 1.100 -0.506847 -0.904813 1.908709 6 C 6 1.9255 1.100 -1.418806 0.065785 -0.576343 7 H 7 1.4430 1.100 -1.387568 0.119688 -1.667639 8 H 8 1.4430 1.100 -1.985325 -0.831951 -0.294559 9 H 9 1.4430 1.100 -1.950211 0.938796 -0.188661 10 C 10 1.9255 1.100 0.800352 -1.173488 -0.576212 11 H 11 1.4430 1.100 0.827897 -1.120204 -1.667656 12 H 12 1.4430 1.100 1.823039 -1.166421 -0.190328 13 H 13 1.4430 1.100 0.334745 -2.126817 -0.292223 14 Cl 14 1.9735 1.100 0.920586 1.648494 -0.563505 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003222 -0.005757 0.001966 Rot= 1.000000 -0.000003 -0.000003 -0.000007 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3689643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1102 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1096 1014. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -618.060534605 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008291787 0.014846305 -0.005074814 2 6 0.000020587 0.000040950 -0.000000001 3 1 0.000000808 0.000003152 0.000000837 4 1 -0.000001671 0.000005377 -0.000001635 5 1 -0.000000119 0.000007165 0.000000642 6 6 0.000007455 0.000035873 -0.000018859 7 1 -0.000001157 -0.000006428 -0.000002343 8 1 0.000001095 -0.000000644 0.000001610 9 1 -0.000001525 -0.000000679 -0.000002725 10 6 0.000026612 0.000023902 -0.000015031 11 1 -0.000001855 -0.000008699 0.000001849 12 1 0.000000932 -0.000003780 0.000003861 13 1 -0.000001716 -0.000001060 0.000006219 14 17 -0.008341235 -0.014941433 0.005100389 ------------------------------------------------------------------- Cartesian Forces: Max 0.014941433 RMS 0.003884531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017855995 RMS 0.002232009 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 6 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-05 DEPred=-3.77D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 5.0454D-01 1.2492D-01 Trust test= 1.02D+00 RLast= 4.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.03701 0.05423 Eigenvalues --- 0.05434 0.05455 0.05860 0.05875 0.05877 Eigenvalues --- 0.07363 0.07373 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16056 Eigenvalues --- 0.16452 0.19426 0.19446 0.29666 0.29765 Eigenvalues --- 0.30014 0.34017 0.34058 0.34202 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34394 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09968824D-08 EMin= 3.63277276D-03 Quartic linear search produced a step of 0.02765. Iteration 1 RMS(Cart)= 0.00017627 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86696 0.00000 -0.00009 0.00008 -0.00001 2.86695 R2 2.86699 0.00000 -0.00009 0.00008 -0.00001 2.86698 R3 2.86704 0.00000 -0.00009 0.00008 -0.00001 2.86703 R4 3.83236 -0.01786 -0.00000 0.00000 0.00000 3.83236 R5 2.06564 0.00000 -0.00001 0.00001 -0.00000 2.06564 R6 2.06563 0.00000 -0.00001 0.00000 -0.00000 2.06563 R7 2.07542 -0.00000 0.00001 -0.00000 0.00001 2.07543 R8 2.06561 0.00000 -0.00001 0.00000 -0.00000 2.06560 R9 2.07550 -0.00000 0.00001 -0.00000 0.00001 2.07551 R10 2.06563 0.00000 -0.00001 0.00000 -0.00000 2.06563 R11 2.06564 0.00000 -0.00001 0.00000 -0.00000 2.06564 R12 2.06564 0.00000 -0.00001 0.00001 -0.00000 2.06564 R13 2.07550 0.00000 0.00001 0.00000 0.00001 2.07551 A1 1.98558 0.00001 0.00014 0.00003 0.00017 1.98575 A2 1.98563 0.00001 0.00014 0.00003 0.00017 1.98580 A3 1.82784 -0.00001 -0.00018 -0.00003 -0.00021 1.82763 A4 1.98599 0.00001 0.00014 0.00002 0.00016 1.98615 A5 1.82767 -0.00001 -0.00018 -0.00003 -0.00021 1.82746 A6 1.82770 -0.00001 -0.00018 -0.00003 -0.00021 1.82750 A7 1.94728 0.00000 0.00002 -0.00001 0.00001 1.94729 A8 1.94726 0.00000 0.00002 -0.00001 0.00001 1.94727 A9 1.88727 -0.00000 -0.00006 0.00007 0.00000 1.88727 A10 1.90566 -0.00000 0.00003 -0.00000 0.00003 1.90570 A11 1.88725 -0.00000 -0.00001 -0.00002 -0.00003 1.88723 A12 1.88712 -0.00000 -0.00001 -0.00002 -0.00003 1.88708 A13 1.94717 0.00000 0.00002 -0.00001 0.00001 1.94718 A14 1.88766 -0.00000 -0.00006 0.00006 -0.00000 1.88765 A15 1.94707 0.00000 0.00002 -0.00001 0.00001 1.94708 A16 1.88725 -0.00000 -0.00001 -0.00002 -0.00003 1.88722 A17 1.90562 -0.00000 0.00003 -0.00000 0.00003 1.90565 A18 1.88710 -0.00000 -0.00001 -0.00002 -0.00002 1.88708 A19 1.94722 0.00000 0.00002 -0.00001 0.00001 1.94723 A20 1.94707 0.00000 0.00002 -0.00001 0.00001 1.94708 A21 1.88772 -0.00000 -0.00006 0.00006 0.00000 1.88772 A22 1.90562 -0.00000 0.00003 -0.00000 0.00003 1.90565 A23 1.88722 -0.00000 -0.00001 -0.00002 -0.00003 1.88719 A24 1.88700 -0.00000 -0.00001 -0.00002 -0.00003 1.88697 D1 -3.05486 0.00001 0.00021 0.00002 0.00023 -3.05463 D2 -0.91803 0.00001 0.00029 -0.00000 0.00028 -0.91774 D3 1.15506 0.00001 0.00025 0.00001 0.00025 1.15531 D4 0.91588 -0.00001 -0.00028 -0.00007 -0.00036 0.91553 D5 3.05272 -0.00001 -0.00021 -0.00009 -0.00030 3.05242 D6 -1.15738 -0.00001 -0.00025 -0.00008 -0.00033 -1.15771 D7 -1.06952 -0.00000 -0.00004 -0.00003 -0.00007 -1.06959 D8 1.06731 0.00000 0.00004 -0.00005 -0.00001 1.06731 D9 3.14040 -0.00000 -0.00000 -0.00004 -0.00004 3.14036 D10 3.05340 -0.00001 -0.00020 -0.00014 -0.00034 3.05307 D11 -1.15635 -0.00001 -0.00024 -0.00013 -0.00037 -1.15672 D12 0.91685 -0.00001 -0.00028 -0.00012 -0.00039 0.91646 D13 -0.91751 0.00001 0.00029 -0.00004 0.00025 -0.91726 D14 1.15592 0.00001 0.00026 -0.00004 0.00022 1.15614 D15 -3.05406 0.00001 0.00022 -0.00002 0.00019 -3.05387 D16 1.06796 0.00000 0.00005 -0.00009 -0.00004 1.06792 D17 3.14140 -0.00000 0.00001 -0.00008 -0.00007 3.14132 D18 -1.06859 -0.00000 -0.00003 -0.00007 -0.00010 -1.06869 D19 -3.05596 0.00001 0.00021 -0.00002 0.00019 -3.05577 D20 -0.91937 0.00001 0.00029 -0.00004 0.00025 -0.91912 D21 1.15374 0.00001 0.00025 -0.00003 0.00022 1.15397 D22 0.91498 -0.00001 -0.00028 -0.00012 -0.00040 0.91458 D23 3.05157 -0.00001 -0.00020 -0.00014 -0.00034 3.05123 D24 -1.15850 -0.00001 -0.00024 -0.00012 -0.00037 -1.15887 D25 -1.07048 -0.00000 -0.00003 -0.00007 -0.00010 -1.07058 D26 1.06612 0.00000 0.00004 -0.00009 -0.00005 1.06607 D27 3.13923 -0.00000 0.00001 -0.00008 -0.00007 3.13916 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-3.305879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5171 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5172 -DE/DX = 0.0 ! ! R4 R(1,14) 2.028 -DE/DX = -0.0179 ! ! R5 R(2,3) 1.0931 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0983 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0931 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0931 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.7652 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.7684 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.7273 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.7887 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.7179 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7198 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.571 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5698 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1324 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1865 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1317 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1238 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5644 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.1547 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5587 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1312 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1838 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1231 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5676 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5588 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.1584 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1837 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.13 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.117 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.0306 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.599 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.1801 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 52.4763 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.9079 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.313 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.279 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.1526 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9317 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.947 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.254 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 52.5317 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -52.5696 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.2293 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.985 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.1898 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9888 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.2255 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.0936 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -52.6759 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.1047 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 52.4246 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.8423 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.3772 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.3338 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0839 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027976 -0.050120 0.017059 2 6 0 -0.003566 -0.006132 1.533350 3 1 0 1.019264 -0.002907 1.918901 4 1 0 -0.535503 0.867604 1.918652 5 1 0 -0.507774 -0.906370 1.909572 6 6 0 -1.419793 0.064142 -0.575815 7 1 0 -1.388443 0.118154 -1.667100 8 1 0 -1.986475 -0.833555 -0.294208 9 1 0 -1.951130 0.937162 -0.188063 10 6 0 0.799471 -1.175197 -0.575674 11 1 0 0.826936 -1.121852 -1.667116 12 1 0 1.822168 -1.167982 -0.189823 13 1 0 0.334062 -2.128647 -0.291736 14 17 0 0.932600 1.669994 -0.570851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517125 0.000000 3 H 2.171622 1.093088 0.000000 4 H 2.171602 1.093082 1.781879 0.000000 5 H 2.131895 1.098270 1.774310 1.774214 0.000000 6 C 1.517139 2.541498 3.489570 2.765842 2.819720 7 H 2.171539 3.489443 4.321008 3.761223 3.823324 8 H 2.132223 2.820731 3.823910 3.145792 2.654902 9 H 2.171480 2.765153 3.761152 2.539111 3.143558 10 C 1.517168 2.541567 2.765045 3.489535 2.820923 11 H 2.171619 3.489634 3.761455 4.321100 3.823686 12 H 2.171508 2.766320 2.539443 3.761368 3.147146 13 H 2.132299 2.819575 3.142481 3.823543 2.654883 14 Cl 2.056000 2.848414 3.000829 2.999463 3.855493 6 7 8 9 10 6 C 0.000000 7 H 1.093071 0.000000 8 H 1.098313 1.774324 0.000000 9 H 1.093084 1.781836 1.774247 0.000000 10 C 2.541868 2.766032 2.820893 3.489714 0.000000 11 H 2.765016 2.538803 3.143768 3.760956 1.093089 12 H 3.489617 3.760919 3.824722 4.320811 1.093088 13 H 2.822239 3.147502 2.657473 3.825184 1.098314 14 Cl 2.848251 2.999535 3.855552 2.999911 2.848308 11 12 13 14 11 H 0.000000 12 H 1.781854 0.000000 13 H 1.774325 1.774182 0.000000 14 Cl 3.001227 2.998436 3.855622 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4667670 2.7273248 2.7270267 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.6489912113 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.027976 -0.050120 0.017059 2 C 2 1.9255 1.100 -0.003566 -0.006132 1.533350 3 H 3 1.4430 1.100 1.019264 -0.002907 1.918901 4 H 4 1.4430 1.100 -0.535503 0.867604 1.918652 5 H 5 1.4430 1.100 -0.507774 -0.906370 1.909572 6 C 6 1.9255 1.100 -1.419793 0.064142 -0.575815 7 H 7 1.4430 1.100 -1.388443 0.118154 -1.667100 8 H 8 1.4430 1.100 -1.986475 -0.833555 -0.294208 9 H 9 1.4430 1.100 -1.951130 0.937162 -0.188063 10 C 10 1.9255 1.100 0.799471 -1.175197 -0.575674 11 H 11 1.4430 1.100 0.826936 -1.121852 -1.667116 12 H 12 1.4430 1.100 1.822168 -1.167982 -0.189823 13 H 13 1.4430 1.100 0.334062 -2.128647 -0.291736 14 Cl 14 1.9735 1.100 0.932600 1.669994 -0.570851 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006533 0.011694 -0.003996 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 714 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 706 221. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -618.059503459 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007734852 0.013845177 -0.004730593 2 6 0.000741456 0.001326835 -0.000617304 3 1 -0.000030282 -0.000031999 0.000033197 4 1 -0.000017577 -0.000043393 0.000032454 5 1 -0.000038815 -0.000059147 -0.000262322 6 6 0.000889154 0.001308694 -0.000385090 7 1 -0.000049735 -0.000049697 0.000012859 8 1 0.000225380 -0.000080302 0.000131805 9 1 -0.000041339 -0.000048513 -0.000002131 10 6 0.000652425 0.001446409 -0.000390080 11 1 -0.000009547 -0.000064757 0.000016436 12 1 -0.000020545 -0.000064466 0.000003666 13 1 -0.000186762 0.000147973 0.000138091 14 17 -0.009848666 -0.017632812 0.006019013 ------------------------------------------------------------------- Cartesian Forces: Max 0.017632812 RMS 0.004158462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021074647 RMS 0.002648733 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 7 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.03701 0.05422 Eigenvalues --- 0.05434 0.05454 0.05860 0.05875 0.05877 Eigenvalues --- 0.07365 0.07375 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16056 Eigenvalues --- 0.16453 0.19431 0.19452 0.29666 0.29765 Eigenvalues --- 0.30014 0.34017 0.34058 0.34202 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34394 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36420037D-05 EMin= 3.63279164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408917 RMS(Int)= 0.00002422 Iteration 2 RMS(Cart)= 0.00003390 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001707 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86695 -0.00077 0.00000 -0.00328 -0.00328 2.86367 R2 2.86698 -0.00076 0.00000 -0.00328 -0.00328 2.86370 R3 2.86703 -0.00076 0.00000 -0.00328 -0.00328 2.86375 R4 3.88528 -0.02107 0.00000 0.00000 0.00000 3.88528 R5 2.06564 -0.00002 0.00000 -0.00028 -0.00028 2.06535 R6 2.06563 -0.00002 0.00000 -0.00028 -0.00028 2.06534 R7 2.07543 -0.00002 0.00000 0.00050 0.00050 2.07593 R8 2.06560 -0.00002 0.00000 -0.00028 -0.00028 2.06532 R9 2.07551 -0.00002 0.00000 0.00049 0.00049 2.07600 R10 2.06563 -0.00002 0.00000 -0.00028 -0.00028 2.06535 R11 2.06564 -0.00002 0.00000 -0.00028 -0.00028 2.06536 R12 2.06564 -0.00002 0.00000 -0.00029 -0.00029 2.06535 R13 2.07551 -0.00002 0.00000 0.00050 0.00050 2.07601 A1 1.98575 0.00019 0.00000 0.00511 0.00504 1.99079 A2 1.98580 0.00019 0.00000 0.00519 0.00512 1.99092 A3 1.82763 -0.00024 0.00000 -0.00640 -0.00637 1.82125 A4 1.98615 0.00019 0.00000 0.00516 0.00509 1.99124 A5 1.82746 -0.00024 0.00000 -0.00640 -0.00638 1.82108 A6 1.82750 -0.00024 0.00000 -0.00640 -0.00638 1.82112 A7 1.94729 0.00013 0.00000 0.00081 0.00081 1.94810 A8 1.94727 0.00013 0.00000 0.00078 0.00078 1.94805 A9 1.88727 -0.00045 0.00000 -0.00227 -0.00227 1.88500 A10 1.90570 -0.00004 0.00000 0.00122 0.00122 1.90692 A11 1.88723 0.00012 0.00000 -0.00030 -0.00030 1.88692 A12 1.88708 0.00011 0.00000 -0.00035 -0.00035 1.88673 A13 1.94718 0.00013 0.00000 0.00082 0.00081 1.94799 A14 1.88765 -0.00044 0.00000 -0.00226 -0.00226 1.88540 A15 1.94708 0.00012 0.00000 0.00078 0.00078 1.94786 A16 1.88722 0.00011 0.00000 -0.00034 -0.00034 1.88688 A17 1.90565 -0.00004 0.00000 0.00123 0.00122 1.90687 A18 1.88708 0.00011 0.00000 -0.00034 -0.00034 1.88674 A19 1.94723 0.00012 0.00000 0.00078 0.00078 1.94801 A20 1.94708 0.00013 0.00000 0.00080 0.00080 1.94788 A21 1.88772 -0.00045 0.00000 -0.00225 -0.00225 1.88547 A22 1.90565 -0.00004 0.00000 0.00122 0.00122 1.90686 A23 1.88719 0.00012 0.00000 -0.00033 -0.00033 1.88687 A24 1.88697 0.00011 0.00000 -0.00033 -0.00033 1.88664 D1 -3.05463 0.00027 0.00000 0.00761 0.00762 -3.04701 D2 -0.91774 0.00040 0.00000 0.01033 0.01034 -0.90740 D3 1.15531 0.00033 0.00000 0.00894 0.00895 1.16426 D4 0.91553 -0.00040 0.00000 -0.01036 -0.01037 0.90516 D5 3.05242 -0.00026 0.00000 -0.00764 -0.00765 3.04477 D6 -1.15771 -0.00033 0.00000 -0.00904 -0.00905 -1.16676 D7 -1.06959 -0.00007 0.00000 -0.00140 -0.00140 -1.07098 D8 1.06731 0.00007 0.00000 0.00133 0.00133 1.06863 D9 3.14036 -0.00000 0.00000 -0.00007 -0.00007 3.14029 D10 3.05307 -0.00026 0.00000 -0.00732 -0.00732 3.04574 D11 -1.15672 -0.00033 0.00000 -0.00867 -0.00868 -1.16540 D12 0.91646 -0.00040 0.00000 -0.01005 -0.01006 0.90640 D13 -0.91726 0.00040 0.00000 0.01067 0.01068 -0.90658 D14 1.15614 0.00033 0.00000 0.00932 0.00933 1.16547 D15 -3.05387 0.00027 0.00000 0.00794 0.00795 -3.04592 D16 1.06792 0.00007 0.00000 0.00169 0.00169 1.06961 D17 3.14132 0.00000 0.00000 0.00033 0.00033 -3.14153 D18 -1.06869 -0.00007 0.00000 -0.00105 -0.00105 -1.06974 D19 -3.05577 0.00027 0.00000 0.00794 0.00795 -3.04782 D20 -0.91912 0.00040 0.00000 0.01066 0.01067 -0.90846 D21 1.15397 0.00033 0.00000 0.00930 0.00931 1.16328 D22 0.91458 -0.00040 0.00000 -0.01001 -0.01002 0.90457 D23 3.05123 -0.00026 0.00000 -0.00729 -0.00730 3.04393 D24 -1.15887 -0.00033 0.00000 -0.00865 -0.00866 -1.16752 D25 -1.07058 -0.00007 0.00000 -0.00102 -0.00102 -1.07160 D26 1.06607 0.00007 0.00000 0.00169 0.00169 1.06776 D27 3.13916 0.00000 0.00000 0.00034 0.00034 3.13950 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.014445 0.001800 NO RMS Displacement 0.004082 0.001200 NO Predicted change in Energy=-3.688504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032221 -0.057764 0.019665 2 6 0 -0.003143 -0.005387 1.533868 3 1 0 1.020417 -0.001368 1.917042 4 1 0 -0.534817 0.869391 1.916737 5 1 0 -0.506743 -0.904466 1.914421 6 6 0 -1.420102 0.064890 -0.576315 7 1 0 -1.386306 0.119286 -1.667360 8 1 0 -1.990593 -0.831300 -0.296596 9 1 0 -1.948958 0.939005 -0.188063 10 6 0 0.800330 -1.175019 -0.576267 11 1 0 0.827305 -1.118936 -1.667434 12 1 0 1.822498 -1.165474 -0.189494 13 1 0 0.337889 -2.130950 -0.294803 14 17 0 0.928284 1.662386 -0.568254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515388 0.000000 3 H 2.170544 1.092938 0.000000 4 H 2.170507 1.092933 1.782406 0.000000 5 H 2.128891 1.098534 1.774207 1.774082 0.000000 6 C 1.515405 2.542752 3.489606 2.765188 2.824473 7 H 2.170471 3.489490 4.319121 3.759447 3.827644 8 H 2.129225 2.825365 3.828205 3.148091 2.663787 9 H 2.170387 2.764619 3.759382 2.536696 3.146238 10 C 1.515432 2.542889 2.764505 3.489599 2.825804 11 H 2.170524 3.489696 3.759617 4.319156 3.828234 12 H 2.170426 2.765637 2.536921 3.759497 3.149595 13 H 2.129312 2.824599 3.145349 3.828129 2.664270 14 Cl 2.056000 2.840412 2.992200 2.990767 3.848599 6 7 8 9 10 6 C 0.000000 7 H 1.092922 0.000000 8 H 1.098571 1.774195 0.000000 9 H 1.092935 1.782368 1.774117 0.000000 10 C 2.543165 2.765336 2.825882 3.489754 0.000000 11 H 2.764566 2.536389 3.146821 3.759162 1.092940 12 H 3.489681 3.759137 3.829204 4.318878 1.092937 13 H 2.826923 3.149654 2.666631 3.829580 1.098580 14 Cl 2.840242 2.991073 3.848650 2.991045 2.840300 11 12 13 14 11 H 0.000000 12 H 1.782380 0.000000 13 H 1.774209 1.774063 0.000000 14 Cl 2.992348 2.989961 3.848732 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4628059 2.7396643 2.7393418 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.9036848171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.032221 -0.057764 0.019665 2 C 2 1.9255 1.100 -0.003143 -0.005387 1.533868 3 H 3 1.4430 1.100 1.020417 -0.001368 1.917042 4 H 4 1.4430 1.100 -0.534817 0.869391 1.916737 5 H 5 1.4430 1.100 -0.506743 -0.904466 1.914421 6 C 6 1.9255 1.100 -1.420102 0.064890 -0.576315 7 H 7 1.4430 1.100 -1.386306 0.119286 -1.667360 8 H 8 1.4430 1.100 -1.990593 -0.831300 -0.296596 9 H 9 1.4430 1.100 -1.948958 0.939005 -0.188063 10 C 10 1.9255 1.100 0.800330 -1.175019 -0.576267 11 H 11 1.4430 1.100 0.827305 -1.118936 -1.667434 12 H 12 1.4430 1.100 1.822498 -1.165474 -0.189494 13 H 13 1.4430 1.100 0.337889 -2.130950 -0.294803 14 Cl 14 1.9735 1.100 0.928284 1.662386 -0.568254 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.10D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003213 -0.005737 0.001957 Rot= 1.000000 -0.000001 -0.000006 -0.000010 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3729675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 674 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1063 250. Error on total polarization charges = 0.00898 SCF Done: E(RB3LYP) = -618.059541171 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009154073 0.016391577 -0.005602354 2 6 0.000020730 0.000040857 -0.000002057 3 1 0.000001878 0.000004416 0.000000147 4 1 -0.000001349 0.000005806 -0.000001739 5 1 0.000001077 0.000007348 0.000001231 6 6 0.000008157 0.000033855 -0.000017170 7 1 -0.000002373 -0.000007721 -0.000001951 8 1 0.000000624 -0.000001239 0.000002446 9 1 -0.000002249 -0.000001425 -0.000002244 10 6 0.000025196 0.000024684 -0.000014253 11 1 -0.000002443 -0.000009081 0.000001635 12 1 0.000001270 -0.000003285 0.000003230 13 1 -0.000001153 -0.000001221 0.000006451 14 17 -0.009203437 -0.016484569 0.005626631 ------------------------------------------------------------------- Cartesian Forces: Max 0.016484569 RMS 0.004287234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019700335 RMS 0.002462550 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 7 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-05 DEPred=-3.69D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D-01 1.2546D-01 Trust test= 1.02D+00 RLast= 4.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.03594 0.05411 Eigenvalues --- 0.05423 0.05444 0.05873 0.05888 0.05891 Eigenvalues --- 0.07417 0.07427 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16055 Eigenvalues --- 0.16464 0.19588 0.19611 0.29686 0.29765 Eigenvalues --- 0.30064 0.34017 0.34058 0.34204 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34394 0.34481 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01100976D-08 EMin= 3.63353559D-03 Quartic linear search produced a step of 0.02754. Iteration 1 RMS(Cart)= 0.00017079 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86367 0.00000 -0.00009 0.00007 -0.00002 2.86365 R2 2.86370 0.00000 -0.00009 0.00008 -0.00001 2.86369 R3 2.86375 0.00000 -0.00009 0.00007 -0.00002 2.86374 R4 3.88528 -0.01970 0.00000 0.00000 0.00000 3.88528 R5 2.06535 0.00000 -0.00001 0.00001 -0.00000 2.06535 R6 2.06534 0.00000 -0.00001 0.00000 -0.00000 2.06534 R7 2.07593 -0.00000 0.00001 -0.00000 0.00001 2.07594 R8 2.06532 0.00000 -0.00001 0.00000 -0.00000 2.06532 R9 2.07600 -0.00000 0.00001 -0.00000 0.00001 2.07601 R10 2.06535 0.00000 -0.00001 0.00000 -0.00000 2.06534 R11 2.06536 0.00000 -0.00001 0.00000 -0.00000 2.06535 R12 2.06535 0.00000 -0.00001 0.00001 -0.00000 2.06535 R13 2.07601 0.00000 0.00001 0.00000 0.00002 2.07603 A1 1.99079 0.00001 0.00014 0.00003 0.00017 1.99095 A2 1.99092 0.00001 0.00014 0.00003 0.00016 1.99109 A3 1.82125 -0.00001 -0.00018 -0.00003 -0.00021 1.82105 A4 1.99124 0.00000 0.00014 0.00002 0.00016 1.99140 A5 1.82108 -0.00001 -0.00018 -0.00003 -0.00021 1.82088 A6 1.82112 -0.00001 -0.00018 -0.00003 -0.00020 1.82092 A7 1.94810 0.00000 0.00002 -0.00001 0.00001 1.94811 A8 1.94805 0.00000 0.00002 -0.00001 0.00001 1.94806 A9 1.88500 -0.00000 -0.00006 0.00006 0.00000 1.88501 A10 1.90692 -0.00000 0.00003 -0.00000 0.00003 1.90695 A11 1.88692 -0.00000 -0.00001 -0.00002 -0.00003 1.88690 A12 1.88673 -0.00000 -0.00001 -0.00002 -0.00003 1.88670 A13 1.94799 0.00000 0.00002 -0.00001 0.00001 1.94800 A14 1.88540 -0.00000 -0.00006 0.00006 0.00000 1.88540 A15 1.94786 0.00000 0.00002 -0.00001 0.00001 1.94787 A16 1.88688 -0.00000 -0.00001 -0.00002 -0.00003 1.88685 A17 1.90687 -0.00000 0.00003 -0.00000 0.00003 1.90690 A18 1.88674 -0.00000 -0.00001 -0.00002 -0.00003 1.88671 A19 1.94801 0.00000 0.00002 -0.00001 0.00001 1.94802 A20 1.94788 0.00000 0.00002 -0.00001 0.00001 1.94789 A21 1.88547 -0.00000 -0.00006 0.00006 -0.00000 1.88547 A22 1.90686 -0.00000 0.00003 -0.00000 0.00003 1.90690 A23 1.88687 -0.00000 -0.00001 -0.00002 -0.00003 1.88683 A24 1.88664 -0.00000 -0.00001 -0.00002 -0.00003 1.88661 D1 -3.04701 0.00001 0.00021 0.00004 0.00025 -3.04676 D2 -0.90740 0.00001 0.00028 0.00003 0.00031 -0.90709 D3 1.16426 0.00001 0.00025 0.00003 0.00028 1.16454 D4 0.90516 -0.00001 -0.00029 -0.00004 -0.00033 0.90483 D5 3.04477 -0.00001 -0.00021 -0.00006 -0.00027 3.04450 D6 -1.16676 -0.00001 -0.00025 -0.00005 -0.00030 -1.16706 D7 -1.07098 -0.00000 -0.00004 -0.00000 -0.00004 -1.07102 D8 1.06863 0.00000 0.00004 -0.00002 0.00002 1.06865 D9 3.14029 -0.00000 -0.00000 -0.00001 -0.00001 3.14028 D10 3.04574 -0.00001 -0.00020 -0.00012 -0.00032 3.04542 D11 -1.16540 -0.00001 -0.00024 -0.00011 -0.00035 -1.16575 D12 0.90640 -0.00001 -0.00028 -0.00010 -0.00038 0.90602 D13 -0.90658 0.00001 0.00029 -0.00003 0.00026 -0.90631 D14 1.16547 0.00001 0.00026 -0.00003 0.00023 1.16570 D15 -3.04592 0.00001 0.00022 -0.00001 0.00021 -3.04571 D16 1.06961 0.00000 0.00005 -0.00008 -0.00003 1.06958 D17 -3.14153 -0.00000 0.00001 -0.00007 -0.00006 3.14159 D18 -1.06974 -0.00000 -0.00003 -0.00006 -0.00008 -1.06982 D19 -3.04782 0.00001 0.00022 -0.00002 0.00020 -3.04762 D20 -0.90846 0.00001 0.00029 -0.00004 0.00026 -0.90820 D21 1.16328 0.00001 0.00026 -0.00002 0.00023 1.16351 D22 0.90457 -0.00001 -0.00028 -0.00011 -0.00039 0.90418 D23 3.04393 -0.00001 -0.00020 -0.00013 -0.00033 3.04360 D24 -1.16752 -0.00001 -0.00024 -0.00011 -0.00035 -1.16787 D25 -1.07160 -0.00000 -0.00003 -0.00006 -0.00009 -1.07169 D26 1.06776 0.00000 0.00005 -0.00008 -0.00003 1.06773 D27 3.13950 -0.00000 0.00001 -0.00007 -0.00006 3.13944 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.178740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5154 -DE/DX = 0.0 ! ! R4 R(1,14) 2.056 -DE/DX = -0.0197 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0985 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0986 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0929 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0636 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.0715 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.3502 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.0897 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.3404 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.3424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6178 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6151 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.0028 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.2582 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1127 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1019 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6116 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.0253 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6041 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1101 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2557 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1022 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6129 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6051 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.0297 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.2553 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1094 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0966 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.581 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.99 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.7071 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.8617 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.4526 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.8503 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.3627 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.2282 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9253 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.5081 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.7725 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.9328 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.9431 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.7763 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.5184 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.284 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 180.0034 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.2913 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.627 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -52.0506 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.651 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.8279 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.4043 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.8941 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.398 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.1784 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.88 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033291 -0.059685 0.020324 2 6 0 -0.004065 -0.007032 1.534506 3 1 0 1.019527 -0.002984 1.917590 4 1 0 -0.535711 0.867803 1.917280 5 1 0 -0.507645 -0.906039 1.915277 6 6 0 -1.421085 0.063248 -0.575785 7 1 0 -1.387179 0.117738 -1.666820 8 1 0 -1.991745 -0.832894 -0.296233 9 1 0 -1.949869 0.937378 -0.187474 10 6 0 0.799444 -1.176727 -0.575728 11 1 0 0.826349 -1.120580 -1.666891 12 1 0 1.821619 -1.167046 -0.188980 13 1 0 0.337190 -2.132775 -0.294323 14 17 0 0.940300 1.683889 -0.575599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515379 0.000000 3 H 2.170544 1.092937 0.000000 4 H 2.170507 1.092931 1.782424 0.000000 5 H 2.128890 1.098541 1.774194 1.774065 0.000000 6 C 1.515397 2.542875 3.489684 2.765243 2.824762 7 H 2.170471 3.489564 4.319121 3.759437 3.827939 8 H 2.129226 2.825690 3.828514 3.148339 2.664334 9 H 2.170388 2.764648 3.759373 2.536665 3.146388 10 C 1.515424 2.543010 2.764551 3.489674 2.826103 11 H 2.170524 3.489774 3.759633 4.319161 3.828510 12 H 2.170426 2.765712 2.536933 3.759514 3.149840 13 H 2.129310 2.824864 3.145497 3.828395 2.664762 14 Cl 2.084000 2.864190 3.011281 3.009826 3.874111 6 7 8 9 10 6 C 0.000000 7 H 1.092920 0.000000 8 H 1.098578 1.774179 0.000000 9 H 1.092933 1.782384 1.774104 0.000000 10 C 2.543282 2.765401 2.826141 3.489829 0.000000 11 H 2.764583 2.536363 3.146922 3.759156 1.092938 12 H 3.489752 3.759132 3.829479 4.318880 1.092936 13 H 2.827237 3.149922 2.667139 3.829869 1.098588 14 Cl 2.864021 3.010109 3.874162 3.010150 2.864082 11 12 13 14 11 H 0.000000 12 H 1.782398 0.000000 13 H 1.774192 1.774051 0.000000 14 Cl 3.011470 3.008992 3.874246 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4624063 2.6976456 2.6973377 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.9150508186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.033291 -0.059685 0.020324 2 C 2 1.9255 1.100 -0.004065 -0.007032 1.534506 3 H 3 1.4430 1.100 1.019527 -0.002984 1.917590 4 H 4 1.4430 1.100 -0.535711 0.867803 1.917280 5 H 5 1.4430 1.100 -0.507645 -0.906039 1.915277 6 C 6 1.9255 1.100 -1.421085 0.063248 -0.575785 7 H 7 1.4430 1.100 -1.387179 0.117738 -1.666820 8 H 8 1.4430 1.100 -1.991745 -0.832894 -0.296233 9 H 9 1.4430 1.100 -1.949869 0.937378 -0.187474 10 C 10 1.9255 1.100 0.799444 -1.176727 -0.575728 11 H 11 1.4430 1.100 0.826349 -1.120580 -1.666891 12 H 12 1.4430 1.100 1.821619 -1.167046 -0.188980 13 H 13 1.4430 1.100 0.337190 -2.132775 -0.294323 14 Cl 14 1.9735 1.100 0.940300 1.683889 -0.575599 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006535 0.011697 -0.003995 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3763200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1022 357. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 863 194. Error on total polarization charges = 0.00900 SCF Done: E(RB3LYP) = -618.058424174 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008435245 0.015099048 -0.005158340 2 6 0.000726898 0.001301158 -0.000617249 3 1 -0.000027569 -0.000031466 0.000031020 4 1 -0.000018176 -0.000040709 0.000030516 5 1 -0.000038623 -0.000060196 -0.000255297 6 6 0.000882590 0.001281496 -0.000371551 7 1 -0.000048240 -0.000051234 0.000011064 8 1 0.000218886 -0.000082126 0.000131156 9 1 -0.000040983 -0.000047548 0.000000560 10 6 0.000631523 0.001426120 -0.000377988 11 1 -0.000010727 -0.000061174 0.000014182 12 1 -0.000019986 -0.000063606 0.000005458 13 1 -0.000183954 0.000141676 0.000136777 14 17 -0.010506885 -0.018811440 0.006419692 ------------------------------------------------------------------- Cartesian Forces: Max 0.018811440 RMS 0.004469994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022482821 RMS 0.002823280 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 8 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.03594 0.05411 Eigenvalues --- 0.05423 0.05443 0.05873 0.05888 0.05891 Eigenvalues --- 0.07419 0.07429 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16055 Eigenvalues --- 0.16464 0.19594 0.19616 0.29686 0.29765 Eigenvalues --- 0.30064 0.34017 0.34058 0.34204 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34394 0.34481 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.18144840D-05 EMin= 3.63355381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00407357 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001689 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 -0.00075 0.00000 -0.00323 -0.00323 2.86043 R2 2.86369 -0.00075 0.00000 -0.00322 -0.00322 2.86047 R3 2.86374 -0.00075 0.00000 -0.00322 -0.00322 2.86051 R4 3.93819 -0.02248 0.00000 0.00000 -0.00000 3.93819 R5 2.06535 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R6 2.06534 -0.00002 0.00000 -0.00028 -0.00028 2.06506 R7 2.07594 -0.00002 0.00000 0.00050 0.00050 2.07645 R8 2.06532 -0.00001 0.00000 -0.00027 -0.00027 2.06505 R9 2.07601 -0.00002 0.00000 0.00049 0.00049 2.07650 R10 2.06534 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R11 2.06535 -0.00001 0.00000 -0.00028 -0.00028 2.06508 R12 2.06535 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R13 2.07603 -0.00001 0.00000 0.00051 0.00051 2.07654 A1 1.99095 0.00018 0.00000 0.00498 0.00491 1.99586 A2 1.99109 0.00018 0.00000 0.00508 0.00501 1.99609 A3 1.82105 -0.00023 0.00000 -0.00637 -0.00635 1.81470 A4 1.99140 0.00018 0.00000 0.00502 0.00495 1.99634 A5 1.82088 -0.00023 0.00000 -0.00638 -0.00636 1.81452 A6 1.82092 -0.00023 0.00000 -0.00638 -0.00635 1.81456 A7 1.94811 0.00012 0.00000 0.00079 0.00079 1.94889 A8 1.94806 0.00012 0.00000 0.00076 0.00076 1.94882 A9 1.88501 -0.00044 0.00000 -0.00222 -0.00222 1.88278 A10 1.90695 -0.00003 0.00000 0.00123 0.00123 1.90818 A11 1.88690 0.00012 0.00000 -0.00031 -0.00031 1.88658 A12 1.88670 0.00011 0.00000 -0.00036 -0.00036 1.88634 A13 1.94800 0.00012 0.00000 0.00080 0.00080 1.94880 A14 1.88540 -0.00044 0.00000 -0.00222 -0.00222 1.88318 A15 1.94787 0.00012 0.00000 0.00077 0.00077 1.94864 A16 1.88685 0.00011 0.00000 -0.00036 -0.00036 1.88649 A17 1.90690 -0.00003 0.00000 0.00124 0.00124 1.90814 A18 1.88671 0.00011 0.00000 -0.00035 -0.00035 1.88636 A19 1.94802 0.00012 0.00000 0.00075 0.00075 1.94877 A20 1.94789 0.00012 0.00000 0.00079 0.00078 1.94867 A21 1.88547 -0.00044 0.00000 -0.00221 -0.00221 1.88326 A22 1.90690 -0.00003 0.00000 0.00123 0.00123 1.90813 A23 1.88683 0.00012 0.00000 -0.00033 -0.00033 1.88650 A24 1.88661 0.00011 0.00000 -0.00034 -0.00034 1.88628 D1 -3.04676 0.00026 0.00000 0.00767 0.00768 -3.03908 D2 -0.90709 0.00039 0.00000 0.01039 0.01040 -0.89669 D3 1.16454 0.00032 0.00000 0.00899 0.00900 1.17354 D4 0.90483 -0.00039 0.00000 -0.01040 -0.01041 0.89442 D5 3.04450 -0.00026 0.00000 -0.00768 -0.00769 3.03681 D6 -1.16706 -0.00032 0.00000 -0.00907 -0.00908 -1.17614 D7 -1.07102 -0.00007 0.00000 -0.00139 -0.00139 -1.07241 D8 1.06865 0.00007 0.00000 0.00133 0.00133 1.06998 D9 3.14028 -0.00000 0.00000 -0.00007 -0.00007 3.14021 D10 3.04542 -0.00026 0.00000 -0.00738 -0.00739 3.03803 D11 -1.16575 -0.00033 0.00000 -0.00875 -0.00875 -1.17451 D12 0.90602 -0.00039 0.00000 -0.01012 -0.01013 0.89589 D13 -0.90631 0.00039 0.00000 0.01072 0.01073 -0.89559 D14 1.16570 0.00032 0.00000 0.00935 0.00936 1.17506 D15 -3.04571 0.00026 0.00000 0.00798 0.00798 -3.03773 D16 1.06958 0.00007 0.00000 0.00167 0.00167 1.07125 D17 3.14159 0.00000 0.00000 0.00031 0.00031 -3.14129 D18 -1.06982 -0.00007 0.00000 -0.00107 -0.00107 -1.07089 D19 -3.04762 0.00026 0.00000 0.00814 0.00815 -3.03947 D20 -0.90820 0.00039 0.00000 0.01085 0.01086 -0.89734 D21 1.16351 0.00032 0.00000 0.00950 0.00951 1.17303 D22 0.90418 -0.00039 0.00000 -0.00991 -0.00992 0.89426 D23 3.04360 -0.00025 0.00000 -0.00720 -0.00721 3.03639 D24 -1.16787 -0.00032 0.00000 -0.00855 -0.00856 -1.17643 D25 -1.07169 -0.00006 0.00000 -0.00086 -0.00086 -1.07255 D26 1.06773 0.00007 0.00000 0.00184 0.00184 1.06957 D27 3.13944 0.00000 0.00000 0.00050 0.00050 3.13994 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.014374 0.001800 NO RMS Displacement 0.004067 0.001200 NO Predicted change in Energy=-3.596993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037509 -0.067291 0.022922 2 6 0 -0.003640 -0.006283 1.534985 3 1 0 1.020682 -0.001438 1.915682 4 1 0 -0.535044 0.869584 1.915307 5 1 0 -0.506589 -0.904112 1.920117 6 6 0 -1.421356 0.063960 -0.576251 7 1 0 -1.385012 0.118816 -1.667045 8 1 0 -1.995809 -0.830668 -0.298600 9 1 0 -1.947675 0.939162 -0.187419 10 6 0 0.800262 -1.176530 -0.576301 11 1 0 0.826756 -1.117555 -1.667179 12 1 0 1.821869 -1.164623 -0.188531 13 1 0 0.340909 -2.135046 -0.297502 14 17 0 0.935996 1.676317 -0.573040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513672 0.000000 3 H 2.169480 1.092790 0.000000 4 H 2.169423 1.092785 1.782965 0.000000 5 H 2.125947 1.098809 1.774090 1.773931 0.000000 6 C 1.513693 2.544046 3.489636 2.764497 2.829455 7 H 2.169421 3.489532 4.317147 3.757572 3.832197 8 H 2.126278 2.830262 3.832739 3.150568 2.673177 9 H 2.169314 2.764021 3.757513 2.534131 3.148983 10 C 1.513718 2.544262 2.763948 3.489662 2.830931 11 H 2.169436 3.489748 3.757688 4.317109 3.833022 12 H 2.169363 2.764913 2.534288 3.757549 3.152138 13 H 2.126378 2.829904 3.148422 3.832966 2.674189 14 Cl 2.084000 2.856192 3.002628 3.001109 3.867234 6 7 8 9 10 6 C 0.000000 7 H 1.092776 0.000000 8 H 1.098838 1.774044 0.000000 9 H 1.092786 1.782933 1.773972 0.000000 10 C 2.544485 2.764610 2.831034 3.489777 0.000000 11 H 2.764075 2.533877 3.149951 3.757292 1.092792 12 H 3.489735 3.757300 3.833837 4.316871 1.092789 13 H 2.831768 3.151880 2.676127 3.834122 1.098857 14 Cl 2.856014 3.001622 3.867270 3.001276 2.856077 11 12 13 14 11 H 0.000000 12 H 1.782937 0.000000 13 H 1.774078 1.773932 0.000000 14 Cl 3.002465 3.000593 3.867369 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4587035 2.7097666 2.7094388 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.1680800123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.037509 -0.067291 0.022922 2 C 2 1.9255 1.100 -0.003640 -0.006283 1.534985 3 H 3 1.4430 1.100 1.020682 -0.001438 1.915682 4 H 4 1.4430 1.100 -0.535044 0.869584 1.915307 5 H 5 1.4430 1.100 -0.506589 -0.904112 1.920117 6 C 6 1.9255 1.100 -1.421356 0.063960 -0.576251 7 H 7 1.4430 1.100 -1.385012 0.118816 -1.667045 8 H 8 1.4430 1.100 -1.995809 -0.830668 -0.298600 9 H 9 1.4430 1.100 -1.947675 0.939162 -0.187419 10 C 10 1.9255 1.100 0.800262 -1.176530 -0.576301 11 H 11 1.4430 1.100 0.826756 -1.117555 -1.667179 12 H 12 1.4430 1.100 1.821869 -1.164623 -0.188531 13 H 13 1.4430 1.100 0.340909 -2.135046 -0.297502 14 Cl 14 1.9735 1.100 0.935996 1.676317 -0.573040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.14D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003198 -0.005710 0.001941 Rot= 1.000000 0.000002 -0.000008 -0.000011 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3749772. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 776 105. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1066 251. Error on total polarization charges = 0.00900 SCF Done: E(RB3LYP) = -618.058460950 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009828370 0.017601371 -0.006015709 2 6 0.000020883 0.000040593 -0.000003177 3 1 0.000002513 0.000005347 -0.000000372 4 1 -0.000000667 0.000006442 -0.000001933 5 1 0.000002145 0.000007643 0.000001661 6 6 0.000008409 0.000031851 -0.000015774 7 1 -0.000003398 -0.000008842 -0.000001477 8 1 0.000000220 -0.000001518 0.000003263 9 1 -0.000002666 -0.000001824 -0.000001864 10 6 0.000024068 0.000024564 -0.000013679 11 1 -0.000002878 -0.000009261 0.000001363 12 1 0.000001374 -0.000002961 0.000002569 13 1 -0.000000669 -0.000001186 0.000006837 14 17 -0.009877705 -0.017692218 0.006038292 ------------------------------------------------------------------- Cartesian Forces: Max 0.017692218 RMS 0.004602390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021143427 RMS 0.002642935 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 8 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-05 DEPred=-3.60D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2584D-01 Trust test= 1.02D+00 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.03490 0.05399 Eigenvalues --- 0.05412 0.05433 0.05886 0.05902 0.05904 Eigenvalues --- 0.07471 0.07481 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16054 Eigenvalues --- 0.16477 0.19753 0.19778 0.29700 0.29765 Eigenvalues --- 0.30118 0.34017 0.34058 0.34207 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34395 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63431189D-03 Quartic linear search produced a step of 0.02745. Iteration 1 RMS(Cart)= 0.00016671 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86043 0.00000 -0.00009 0.00007 -0.00002 2.86041 R2 2.86047 0.00000 -0.00009 0.00007 -0.00001 2.86045 R3 2.86051 0.00000 -0.00009 0.00007 -0.00002 2.86049 R4 3.93819 -0.02114 -0.00000 0.00000 0.00000 3.93819 R5 2.06507 0.00000 -0.00001 0.00001 -0.00000 2.06507 R6 2.06506 0.00000 -0.00001 0.00000 -0.00000 2.06506 R7 2.07645 -0.00000 0.00001 -0.00000 0.00001 2.07646 R8 2.06505 0.00000 -0.00001 0.00000 -0.00000 2.06504 R9 2.07650 -0.00000 0.00001 -0.00000 0.00001 2.07652 R10 2.06507 0.00000 -0.00001 0.00000 -0.00000 2.06506 R11 2.06508 0.00000 -0.00001 0.00000 -0.00000 2.06507 R12 2.06507 0.00000 -0.00001 0.00001 -0.00000 2.06507 R13 2.07654 0.00000 0.00001 0.00000 0.00001 2.07655 A1 1.99586 0.00001 0.00013 0.00003 0.00016 1.99602 A2 1.99609 0.00001 0.00014 0.00002 0.00016 1.99625 A3 1.81470 -0.00001 -0.00017 -0.00003 -0.00020 1.81450 A4 1.99634 0.00000 0.00014 0.00002 0.00015 1.99650 A5 1.81452 -0.00001 -0.00017 -0.00003 -0.00021 1.81431 A6 1.81456 -0.00001 -0.00017 -0.00003 -0.00020 1.81436 A7 1.94889 0.00000 0.00002 -0.00001 0.00001 1.94891 A8 1.94882 0.00000 0.00002 -0.00001 0.00001 1.94883 A9 1.88278 -0.00000 -0.00006 0.00006 0.00000 1.88279 A10 1.90818 -0.00000 0.00003 -0.00000 0.00003 1.90821 A11 1.88658 -0.00000 -0.00001 -0.00002 -0.00003 1.88655 A12 1.88634 -0.00000 -0.00001 -0.00002 -0.00003 1.88631 A13 1.94880 0.00000 0.00002 -0.00001 0.00001 1.94881 A14 1.88318 -0.00000 -0.00006 0.00007 0.00001 1.88318 A15 1.94864 0.00000 0.00002 -0.00001 0.00001 1.94865 A16 1.88649 -0.00000 -0.00001 -0.00002 -0.00003 1.88646 A17 1.90814 -0.00000 0.00003 -0.00000 0.00003 1.90817 A18 1.88636 -0.00000 -0.00001 -0.00002 -0.00003 1.88634 A19 1.94877 0.00000 0.00002 -0.00001 0.00001 1.94878 A20 1.94867 0.00000 0.00002 -0.00001 0.00001 1.94869 A21 1.88326 -0.00000 -0.00006 0.00006 -0.00000 1.88326 A22 1.90813 -0.00000 0.00003 -0.00000 0.00003 1.90816 A23 1.88650 -0.00000 -0.00001 -0.00002 -0.00003 1.88646 A24 1.88628 -0.00000 -0.00001 -0.00002 -0.00003 1.88625 D1 -3.03908 0.00001 0.00021 0.00004 0.00025 -3.03883 D2 -0.89669 0.00001 0.00029 0.00003 0.00031 -0.89638 D3 1.17354 0.00001 0.00025 0.00003 0.00028 1.17382 D4 0.89442 -0.00001 -0.00029 -0.00004 -0.00033 0.89409 D5 3.03681 -0.00001 -0.00021 -0.00006 -0.00027 3.03654 D6 -1.17614 -0.00001 -0.00025 -0.00005 -0.00030 -1.17645 D7 -1.07241 -0.00000 -0.00004 -0.00000 -0.00004 -1.07245 D8 1.06998 0.00000 0.00004 -0.00002 0.00002 1.07000 D9 3.14021 -0.00000 -0.00000 -0.00001 -0.00001 3.14020 D10 3.03803 -0.00001 -0.00020 -0.00010 -0.00030 3.03773 D11 -1.17451 -0.00001 -0.00024 -0.00009 -0.00033 -1.17484 D12 0.89589 -0.00001 -0.00028 -0.00008 -0.00035 0.89553 D13 -0.89559 0.00001 0.00029 -0.00001 0.00029 -0.89530 D14 1.17506 0.00001 0.00026 -0.00000 0.00025 1.17531 D15 -3.03773 0.00001 0.00022 0.00001 0.00023 -3.03750 D16 1.07125 0.00000 0.00005 -0.00005 -0.00001 1.07125 D17 -3.14129 -0.00000 0.00001 -0.00005 -0.00004 -3.14133 D18 -1.07089 -0.00000 -0.00003 -0.00003 -0.00006 -1.07095 D19 -3.03947 0.00001 0.00022 -0.00001 0.00021 -3.03926 D20 -0.89734 0.00001 0.00030 -0.00003 0.00027 -0.89707 D21 1.17303 0.00001 0.00026 -0.00002 0.00025 1.17327 D22 0.89426 -0.00001 -0.00027 -0.00010 -0.00037 0.89389 D23 3.03639 -0.00001 -0.00020 -0.00012 -0.00032 3.03607 D24 -1.17643 -0.00001 -0.00023 -0.00011 -0.00034 -1.17677 D25 -1.07255 -0.00000 -0.00002 -0.00006 -0.00008 -1.07263 D26 1.06957 0.00000 0.00005 -0.00007 -0.00002 1.06955 D27 3.13994 -0.00000 0.00001 -0.00006 -0.00005 3.13989 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.067651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5137 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5137 -DE/DX = 0.0 ! ! R4 R(1,14) 2.084 -DE/DX = -0.0211 ! ! R5 R(2,3) 1.0928 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0988 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0928 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0928 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.3542 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.3678 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.9747 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.3821 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.9644 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.9668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6634 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6591 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.8756 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.3306 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0931 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0793 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.658 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.898 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6487 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0879 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3286 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0808 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6564 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6508 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.903 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.3276 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0883 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0757 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.1265 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.3765 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.2388 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.2466 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.9967 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.3881 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.4445 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3055 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9208 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.0664 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.2944 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.3306 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.3133 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.3259 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.0491 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3783 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9825 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.3575 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.1486 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -51.4137 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.2094 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.2373 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.9722 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.4047 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4528 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.2821 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038578 -0.069209 0.023581 2 6 0 -0.004562 -0.007930 1.535620 3 1 0 1.019791 -0.003056 1.916231 4 1 0 -0.535941 0.867990 1.915851 5 1 0 -0.507488 -0.905690 1.920965 6 6 0 -1.422337 0.062315 -0.575718 7 1 0 -1.385888 0.117243 -1.666502 8 1 0 -1.996967 -0.832253 -0.298216 9 1 0 -1.948576 0.937545 -0.186842 10 6 0 0.799376 -1.178234 -0.575761 11 1 0 0.825809 -1.119187 -1.666635 12 1 0 1.820987 -1.166200 -0.188008 13 1 0 0.340204 -2.136866 -0.297032 14 17 0 0.948009 1.697825 -0.580387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513663 0.000000 3 H 2.169480 1.092789 0.000000 4 H 2.169423 1.092783 1.782982 0.000000 5 H 2.125944 1.098816 1.774077 1.773915 0.000000 6 C 1.513686 2.544164 3.489709 2.764547 2.829736 7 H 2.169421 3.489601 4.317144 3.757563 3.832479 8 H 2.126282 2.830572 3.833036 3.150795 2.673706 9 H 2.169314 2.764053 3.757505 2.534106 3.149142 10 C 1.513709 2.544378 2.763991 3.489733 2.831221 11 H 2.169435 3.489820 3.757699 4.317110 3.833292 12 H 2.169364 2.764980 2.534292 3.757561 3.152368 13 H 2.126376 2.830167 3.148573 3.833229 2.674675 14 Cl 2.112000 2.880014 3.021796 3.020255 3.892753 6 7 8 9 10 6 C 0.000000 7 H 1.092774 0.000000 8 H 1.098845 1.774026 0.000000 9 H 1.092785 1.782949 1.773959 0.000000 10 C 2.544596 2.764662 2.831301 3.489845 0.000000 11 H 2.764092 2.533843 3.150073 3.757279 1.092790 12 H 3.489802 3.757288 3.834115 4.316868 1.092788 13 H 2.832069 3.152118 2.676637 3.834405 1.098865 14 Cl 2.879836 3.020755 3.892788 3.020448 2.879901 11 12 13 14 11 H 0.000000 12 H 1.782955 0.000000 13 H 1.774061 1.773921 0.000000 14 Cl 3.021659 3.019718 3.892888 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4583215 2.6683151 2.6680014 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.1939821152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.038578 -0.069209 0.023581 2 C 2 1.9255 1.100 -0.004562 -0.007930 1.535620 3 H 3 1.4430 1.100 1.019791 -0.003056 1.916231 4 H 4 1.4430 1.100 -0.535941 0.867990 1.915851 5 H 5 1.4430 1.100 -0.507488 -0.905690 1.920965 6 C 6 1.9255 1.100 -1.422337 0.062315 -0.575718 7 H 7 1.4430 1.100 -1.385888 0.117243 -1.666502 8 H 8 1.4430 1.100 -1.996967 -0.832253 -0.298216 9 H 9 1.4430 1.100 -1.948576 0.937545 -0.186842 10 C 10 1.9255 1.100 0.799376 -1.178234 -0.575761 11 H 11 1.4430 1.100 0.825809 -1.119187 -1.666635 12 H 12 1.4430 1.100 1.820987 -1.166200 -0.188008 13 H 13 1.4430 1.100 0.340204 -2.136866 -0.297032 14 Cl 14 1.9735 1.100 0.948009 1.697825 -0.580387 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.18D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006535 0.011700 -0.003996 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3763200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 851 215. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 879 595. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -618.057277980 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008972608 0.016062222 -0.005487337 2 6 0.000711557 0.001274300 -0.000617008 3 1 -0.000024869 -0.000031627 0.000029212 4 1 -0.000018878 -0.000038128 0.000028869 5 1 -0.000038352 -0.000060819 -0.000248182 6 6 0.000875888 0.001254422 -0.000358482 7 1 -0.000046290 -0.000051737 0.000009149 8 1 0.000212393 -0.000083280 0.000130238 9 1 -0.000040819 -0.000046602 0.000003289 10 6 0.000609916 0.001404477 -0.000365061 11 1 -0.000012123 -0.000058713 0.000012133 12 1 -0.000019124 -0.000062914 0.000007245 13 1 -0.000181015 0.000135569 0.000135190 14 17 -0.011000894 -0.019697168 0.006720744 ------------------------------------------------------------------- Cartesian Forces: Max 0.019697168 RMS 0.004706796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023540737 RMS 0.002954395 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 9 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.03490 0.05399 Eigenvalues --- 0.05412 0.05433 0.05886 0.05902 0.05904 Eigenvalues --- 0.07472 0.07483 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16054 Eigenvalues --- 0.16477 0.19758 0.19783 0.29700 0.29765 Eigenvalues --- 0.30118 0.34017 0.34058 0.34207 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34395 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.98934981D-05 EMin= 3.63432918D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00405305 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00003291 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001668 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86041 -0.00074 0.00000 -0.00317 -0.00317 2.85724 R2 2.86045 -0.00074 0.00000 -0.00316 -0.00316 2.85729 R3 2.86049 -0.00074 0.00000 -0.00317 -0.00317 2.85733 R4 3.99110 -0.02354 0.00000 0.00000 0.00000 3.99110 R5 2.06507 -0.00001 0.00000 -0.00027 -0.00027 2.06480 R6 2.06506 -0.00001 0.00000 -0.00027 -0.00027 2.06479 R7 2.07646 -0.00001 0.00000 0.00051 0.00051 2.07697 R8 2.06504 -0.00001 0.00000 -0.00026 -0.00026 2.06478 R9 2.07652 -0.00001 0.00000 0.00049 0.00049 2.07701 R10 2.06506 -0.00001 0.00000 -0.00027 -0.00027 2.06479 R11 2.06507 -0.00001 0.00000 -0.00027 -0.00027 2.06481 R12 2.06507 -0.00002 0.00000 -0.00027 -0.00027 2.06480 R13 2.07655 -0.00001 0.00000 0.00051 0.00051 2.07707 A1 1.99602 0.00017 0.00000 0.00484 0.00477 2.00079 A2 1.99625 0.00017 0.00000 0.00495 0.00488 2.00114 A3 1.81450 -0.00022 0.00000 -0.00633 -0.00631 1.80819 A4 1.99650 0.00017 0.00000 0.00487 0.00480 2.00130 A5 1.81431 -0.00022 0.00000 -0.00635 -0.00633 1.80798 A6 1.81436 -0.00022 0.00000 -0.00634 -0.00632 1.80804 A7 1.94891 0.00012 0.00000 0.00077 0.00077 1.94967 A8 1.94883 0.00012 0.00000 0.00074 0.00074 1.94957 A9 1.88279 -0.00043 0.00000 -0.00218 -0.00218 1.88061 A10 1.90821 -0.00003 0.00000 0.00125 0.00124 1.90945 A11 1.88655 0.00011 0.00000 -0.00033 -0.00033 1.88622 A12 1.88631 0.00011 0.00000 -0.00037 -0.00037 1.88594 A13 1.94881 0.00012 0.00000 0.00078 0.00078 1.94959 A14 1.88318 -0.00043 0.00000 -0.00219 -0.00219 1.88100 A15 1.94865 0.00012 0.00000 0.00075 0.00075 1.94940 A16 1.88646 0.00011 0.00000 -0.00037 -0.00037 1.88608 A17 1.90817 -0.00003 0.00000 0.00126 0.00126 1.90943 A18 1.88634 0.00011 0.00000 -0.00036 -0.00036 1.88598 A19 1.94878 0.00011 0.00000 0.00072 0.00072 1.94951 A20 1.94869 0.00012 0.00000 0.00077 0.00077 1.94946 A21 1.88326 -0.00043 0.00000 -0.00217 -0.00217 1.88109 A22 1.90816 -0.00003 0.00000 0.00124 0.00124 1.90940 A23 1.88646 0.00011 0.00000 -0.00034 -0.00034 1.88612 A24 1.88625 0.00011 0.00000 -0.00035 -0.00035 1.88590 D1 -3.03883 0.00025 0.00000 0.00771 0.00772 -3.03111 D2 -0.89638 0.00038 0.00000 0.01043 0.01044 -0.88594 D3 1.17382 0.00031 0.00000 0.00903 0.00904 1.18286 D4 0.89409 -0.00038 0.00000 -0.01043 -0.01044 0.88366 D5 3.03654 -0.00025 0.00000 -0.00771 -0.00772 3.02882 D6 -1.17645 -0.00032 0.00000 -0.00911 -0.00912 -1.18556 D7 -1.07245 -0.00007 0.00000 -0.00139 -0.00139 -1.07384 D8 1.07000 0.00006 0.00000 0.00133 0.00133 1.07133 D9 3.14020 -0.00000 0.00000 -0.00007 -0.00007 3.14013 D10 3.03773 -0.00025 0.00000 -0.00747 -0.00748 3.03025 D11 -1.17484 -0.00032 0.00000 -0.00885 -0.00885 -1.18369 D12 0.89553 -0.00038 0.00000 -0.01022 -0.01023 0.88530 D13 -0.89530 0.00038 0.00000 0.01071 0.01072 -0.88458 D14 1.17531 0.00032 0.00000 0.00934 0.00934 1.18466 D15 -3.03750 0.00025 0.00000 0.00796 0.00797 -3.02953 D16 1.07125 0.00007 0.00000 0.00162 0.00162 1.07286 D17 -3.14133 0.00000 0.00000 0.00024 0.00024 -3.14108 D18 -1.07095 -0.00007 0.00000 -0.00113 -0.00113 -1.07209 D19 -3.03926 0.00025 0.00000 0.00826 0.00827 -3.03098 D20 -0.89707 0.00038 0.00000 0.01097 0.01097 -0.88609 D21 1.17327 0.00032 0.00000 0.00963 0.00963 1.18291 D22 0.89389 -0.00038 0.00000 -0.00987 -0.00988 0.88401 D23 3.03607 -0.00025 0.00000 -0.00717 -0.00718 3.02890 D24 -1.17677 -0.00031 0.00000 -0.00851 -0.00852 -1.18529 D25 -1.07263 -0.00006 0.00000 -0.00077 -0.00077 -1.07341 D26 1.06955 0.00007 0.00000 0.00193 0.00193 1.07148 D27 3.13989 0.00000 0.00000 0.00059 0.00059 3.14048 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.014289 0.001800 NO RMS Displacement 0.004046 0.001200 NO Predicted change in Energy=-3.500770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042766 -0.076770 0.026168 2 6 0 -0.004138 -0.007181 1.536057 3 1 0 1.020943 -0.001520 1.914278 4 1 0 -0.535291 0.869764 1.913826 5 1 0 -0.506418 -0.903740 1.925784 6 6 0 -1.422568 0.062999 -0.576155 7 1 0 -1.383683 0.118318 -1.666696 8 1 0 -2.000967 -0.830063 -0.300604 9 1 0 -1.946373 0.939256 -0.186710 10 6 0 0.800152 -1.178022 -0.576307 11 1 0 0.826209 -1.116105 -1.666889 12 1 0 1.821172 -1.163832 -0.187476 13 1 0 0.343847 -2.139105 -0.300259 14 17 0 0.943721 1.690296 -0.577871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511985 0.000000 3 H 2.168432 1.092645 0.000000 4 H 2.168354 1.092641 1.783536 0.000000 5 H 2.123062 1.099085 1.773969 1.773779 0.000000 6 C 1.512013 2.545252 3.489579 2.763718 2.834363 7 H 2.168388 3.489487 4.315085 3.755606 3.836679 8 H 2.123389 2.835099 3.837203 3.152986 2.682520 9 H 2.168259 2.763322 3.755552 2.531448 3.151624 10 C 1.512032 2.545552 2.763316 3.489641 2.835986 11 H 2.168358 3.489707 3.755659 4.314959 3.837746 12 H 2.168321 2.764085 2.531542 3.755516 3.154551 13 H 2.123500 2.835181 3.151492 3.837753 2.684091 14 Cl 2.112000 2.872031 3.013139 3.011529 3.885900 6 7 8 9 10 6 C 0.000000 7 H 1.092635 0.000000 8 H 1.099106 1.773886 0.000000 9 H 1.092642 1.783513 1.773822 0.000000 10 C 2.545705 2.763798 2.836081 3.489706 0.000000 11 H 2.763509 2.531288 3.153011 3.755349 1.092649 12 H 3.489704 3.755409 3.838352 4.314786 1.092645 13 H 2.836477 3.153961 2.685469 3.838530 1.099136 14 Cl 2.871833 3.012219 3.885907 3.011596 2.871908 11 12 13 14 11 H 0.000000 12 H 1.783506 0.000000 13 H 1.773945 1.773800 0.000000 14 Cl 3.012583 3.011374 3.886030 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4548798 2.6802134 2.6798775 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 232.4451504971 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.042766 -0.076770 0.026168 2 C 2 1.9255 1.100 -0.004138 -0.007181 1.536057 3 H 3 1.4430 1.100 1.020943 -0.001520 1.914278 4 H 4 1.4430 1.100 -0.535291 0.869764 1.913826 5 H 5 1.4430 1.100 -0.506418 -0.903740 1.925784 6 C 6 1.9255 1.100 -1.422568 0.062999 -0.576155 7 H 7 1.4430 1.100 -1.383683 0.118318 -1.666696 8 H 8 1.4430 1.100 -2.000967 -0.830063 -0.300604 9 H 9 1.4430 1.100 -1.946373 0.939256 -0.186710 10 C 10 1.9255 1.100 0.800152 -1.178022 -0.576307 11 H 11 1.4430 1.100 0.826209 -1.116105 -1.666889 12 H 12 1.4430 1.100 1.821172 -1.163832 -0.187476 13 H 13 1.4430 1.100 0.343847 -2.139105 -0.300259 14 Cl 14 1.9735 1.100 0.943721 1.690296 -0.577871 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.19D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003181 -0.005677 0.001923 Rot= 1.000000 0.000006 -0.000011 -0.000012 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 842 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 698 477. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -618.057313765 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010339918 0.018519895 -0.006330272 2 6 0.000020480 0.000039716 -0.000003619 3 1 0.000003346 0.000006348 -0.000001008 4 1 0.000000246 0.000007084 -0.000002227 5 1 0.000002791 0.000007928 0.000001807 6 6 0.000008223 0.000030146 -0.000014642 7 1 -0.000004102 -0.000009491 -0.000001024 8 1 0.000000086 -0.000001604 0.000003876 9 1 -0.000002697 -0.000001747 -0.000001699 10 6 0.000022365 0.000023279 -0.000012696 11 1 -0.000003111 -0.000009149 0.000001029 12 1 0.000001054 -0.000003056 0.000002045 13 1 -0.000000622 -0.000001054 0.000007440 14 17 -0.010387977 -0.018608296 0.006350989 ------------------------------------------------------------------- Cartesian Forces: Max 0.018608296 RMS 0.004841516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022237664 RMS 0.002779714 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 9 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-05 DEPred=-3.50D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2608D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.03392 0.05388 Eigenvalues --- 0.05401 0.05422 0.05899 0.05915 0.05917 Eigenvalues --- 0.07523 0.07534 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16054 Eigenvalues --- 0.16488 0.19919 0.19947 0.29711 0.29765 Eigenvalues --- 0.30173 0.34017 0.34058 0.34210 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34395 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63502559D-03 Quartic linear search produced a step of 0.02711. Iteration 1 RMS(Cart)= 0.00016084 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85724 0.00000 -0.00009 0.00007 -0.00002 2.85722 R2 2.85729 0.00000 -0.00009 0.00007 -0.00001 2.85728 R3 2.85733 0.00000 -0.00009 0.00007 -0.00002 2.85731 R4 3.99110 -0.02224 0.00000 0.00000 0.00000 3.99110 R5 2.06480 0.00000 -0.00001 0.00001 -0.00000 2.06480 R6 2.06479 0.00000 -0.00001 0.00000 -0.00000 2.06479 R7 2.07697 -0.00000 0.00001 -0.00000 0.00001 2.07698 R8 2.06478 0.00000 -0.00001 0.00000 -0.00000 2.06478 R9 2.07701 -0.00000 0.00001 -0.00000 0.00001 2.07702 R10 2.06479 0.00000 -0.00001 0.00000 -0.00000 2.06479 R11 2.06481 0.00000 -0.00001 0.00000 -0.00000 2.06480 R12 2.06480 0.00000 -0.00001 0.00001 -0.00000 2.06480 R13 2.07707 -0.00000 0.00001 -0.00000 0.00001 2.07708 A1 2.00079 0.00001 0.00013 0.00003 0.00015 2.00095 A2 2.00114 0.00001 0.00013 0.00002 0.00015 2.00129 A3 1.80819 -0.00001 -0.00017 -0.00003 -0.00020 1.80798 A4 2.00130 0.00000 0.00013 0.00002 0.00014 2.00144 A5 1.80798 -0.00001 -0.00017 -0.00003 -0.00020 1.80779 A6 1.80804 -0.00001 -0.00017 -0.00003 -0.00020 1.80784 A7 1.94967 0.00000 0.00002 -0.00001 0.00001 1.94968 A8 1.94957 0.00000 0.00002 -0.00001 0.00001 1.94958 A9 1.88061 -0.00000 -0.00006 0.00006 -0.00000 1.88061 A10 1.90945 -0.00000 0.00003 -0.00001 0.00003 1.90948 A11 1.88622 -0.00000 -0.00001 -0.00002 -0.00003 1.88620 A12 1.88594 -0.00000 -0.00001 -0.00002 -0.00003 1.88591 A13 1.94959 0.00000 0.00002 -0.00001 0.00001 1.94960 A14 1.88100 -0.00000 -0.00006 0.00007 0.00001 1.88100 A15 1.94940 0.00000 0.00002 -0.00001 0.00001 1.94941 A16 1.88608 -0.00000 -0.00001 -0.00003 -0.00004 1.88605 A17 1.90943 -0.00000 0.00003 -0.00001 0.00003 1.90946 A18 1.88598 -0.00000 -0.00001 -0.00002 -0.00003 1.88595 A19 1.94951 0.00000 0.00002 -0.00001 0.00001 1.94952 A20 1.94946 0.00000 0.00002 -0.00001 0.00001 1.94947 A21 1.88109 -0.00000 -0.00006 0.00006 -0.00000 1.88109 A22 1.90940 -0.00000 0.00003 -0.00000 0.00003 1.90943 A23 1.88612 -0.00000 -0.00001 -0.00002 -0.00003 1.88609 A24 1.88590 -0.00000 -0.00001 -0.00002 -0.00003 1.88587 D1 -3.03111 0.00001 0.00021 0.00006 0.00027 -3.03084 D2 -0.88594 0.00001 0.00028 0.00004 0.00032 -0.88562 D3 1.18286 0.00001 0.00025 0.00005 0.00029 1.18316 D4 0.88366 -0.00001 -0.00028 -0.00002 -0.00031 0.88335 D5 3.02882 -0.00001 -0.00021 -0.00004 -0.00025 3.02857 D6 -1.18556 -0.00001 -0.00025 -0.00003 -0.00028 -1.18584 D7 -1.07384 -0.00000 -0.00004 0.00002 -0.00002 -1.07386 D8 1.07133 0.00000 0.00004 -0.00000 0.00003 1.07136 D9 3.14013 0.00000 -0.00000 0.00001 0.00001 3.14014 D10 3.03025 -0.00001 -0.00020 -0.00008 -0.00028 3.02997 D11 -1.18369 -0.00001 -0.00024 -0.00008 -0.00032 -1.18401 D12 0.88530 -0.00001 -0.00028 -0.00006 -0.00034 0.88496 D13 -0.88458 0.00001 0.00029 0.00000 0.00029 -0.88429 D14 1.18466 0.00001 0.00025 0.00001 0.00026 1.18492 D15 -3.02953 0.00001 0.00022 0.00003 0.00024 -3.02929 D16 1.07286 0.00000 0.00004 -0.00004 0.00001 1.07287 D17 -3.14108 -0.00000 0.00001 -0.00003 -0.00003 -3.14111 D18 -1.07209 -0.00000 -0.00003 -0.00002 -0.00005 -1.07214 D19 -3.03098 0.00001 0.00022 0.00001 0.00024 -3.03075 D20 -0.88609 0.00001 0.00030 -0.00001 0.00029 -0.88580 D21 1.18291 0.00001 0.00026 0.00001 0.00027 1.18317 D22 0.88401 -0.00001 -0.00027 -0.00007 -0.00034 0.88366 D23 3.02890 -0.00001 -0.00019 -0.00009 -0.00029 3.02861 D24 -1.18529 -0.00001 -0.00023 -0.00008 -0.00031 -1.18560 D25 -1.07341 -0.00000 -0.00002 -0.00003 -0.00005 -1.07346 D26 1.07148 0.00000 0.00005 -0.00005 0.00000 1.07149 D27 3.14048 -0.00000 0.00002 -0.00004 -0.00002 3.14046 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-2.894686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = 0.0 ! ! R2 R(1,6) 1.512 -DE/DX = 0.0 ! ! R3 R(1,10) 1.512 -DE/DX = 0.0 ! ! R4 R(1,14) 2.112 -DE/DX = -0.0222 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0926 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0926 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6369 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.6567 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6014 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.6659 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.5899 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.5932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7081 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.702 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.751 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4037 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0727 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0561 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7032 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.7732 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6923 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0647 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4024 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0584 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6985 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6957 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.7787 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4005 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0667 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0541 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.6696 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.7607 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.773 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 50.6298 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.5387 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.9277 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.5263 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3826 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9162 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.6206 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.8207 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 50.7241 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.6829 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.8759 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.5794 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.4705 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9708 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.426 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.6626 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.7694 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.7755 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.6498 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.5429 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.9122 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5016 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.3915 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043833 -0.078683 0.026826 2 6 0 -0.005058 -0.008829 1.536689 3 1 0 1.020055 -0.003122 1.914819 4 1 0 -0.536198 0.868160 1.914369 5 1 0 -0.507299 -0.905328 1.926624 6 6 0 -1.423547 0.061352 -0.575619 7 1 0 -1.384561 0.116728 -1.666151 8 1 0 -2.002121 -0.831646 -0.300205 9 1 0 -1.947270 0.937643 -0.186141 10 6 0 0.799261 -1.179724 -0.575765 11 1 0 0.825277 -1.117721 -1.666341 12 1 0 1.820279 -1.165426 -0.186934 13 1 0 0.343120 -2.140918 -0.299804 14 17 0 0.955738 1.711808 -0.585220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511976 0.000000 3 H 2.168430 1.092645 0.000000 4 H 2.168353 1.092640 1.783551 0.000000 5 H 2.123058 1.099093 1.773957 1.773766 0.000000 6 C 1.512005 2.545364 3.489646 2.763759 2.834643 7 H 2.168388 3.489552 4.315077 3.755595 3.836954 8 H 2.123392 2.835395 3.837490 3.153190 2.683037 9 H 2.168259 2.763356 3.755541 2.531421 3.151798 10 C 1.512023 2.545660 2.763359 3.489706 2.836255 11 H 2.168355 3.489771 3.755660 4.314953 3.838003 12 H 2.168321 2.764136 2.531536 3.755520 3.154741 13 H 2.123495 2.835443 3.151662 3.838009 2.684563 14 Cl 2.140000 2.895897 3.032378 3.030769 3.911424 6 7 8 9 10 6 C 0.000000 7 H 1.092633 0.000000 8 H 1.099112 1.773867 0.000000 9 H 1.092641 1.783528 1.773809 0.000000 10 C 2.545810 2.763839 2.836342 3.489768 0.000000 11 H 2.763530 2.531254 3.153149 3.755334 1.092647 12 H 3.489766 3.755396 3.838617 4.314780 1.092644 13 H 2.836756 3.154164 2.685955 3.838795 1.099143 14 Cl 2.895702 3.031450 3.911434 3.030850 2.895778 11 12 13 14 11 H 0.000000 12 H 1.783522 0.000000 13 H 1.773931 1.773788 0.000000 14 Cl 3.031844 3.030601 3.911555 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4545200 2.6393183 2.6389979 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.4851382591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.043833 -0.078683 0.026826 2 C 2 1.9255 1.100 -0.005058 -0.008829 1.536689 3 H 3 1.4430 1.100 1.020055 -0.003122 1.914819 4 H 4 1.4430 1.100 -0.536198 0.868160 1.914369 5 H 5 1.4430 1.100 -0.507299 -0.905328 1.926624 6 C 6 1.9255 1.100 -1.423547 0.061352 -0.575619 7 H 7 1.4430 1.100 -1.384561 0.116728 -1.666151 8 H 8 1.4430 1.100 -2.002121 -0.831646 -0.300205 9 H 9 1.4430 1.100 -1.947270 0.937643 -0.186141 10 C 10 1.9255 1.100 0.799261 -1.179724 -0.575765 11 H 11 1.4430 1.100 0.825277 -1.117721 -1.666341 12 H 12 1.4430 1.100 1.820279 -1.165426 -0.186934 13 H 13 1.4430 1.100 0.343120 -2.140918 -0.299804 14 Cl 14 1.9735 1.100 0.955738 1.711808 -0.585220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.23D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006536 0.011703 -0.003997 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3769923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 870 418. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 231 127. Error on total polarization charges = 0.00903 SCF Done: E(RB3LYP) = -618.056081917 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009371037 0.016777958 -0.005732733 2 6 0.000695627 0.001245742 -0.000616368 3 1 -0.000022309 -0.000032270 0.000027829 4 1 -0.000019994 -0.000035947 0.000027758 5 1 -0.000038155 -0.000061028 -0.000240953 6 6 0.000869346 0.001227925 -0.000346388 7 1 -0.000043795 -0.000051037 0.000007118 8 1 0.000205844 -0.000083632 0.000128854 9 1 -0.000040691 -0.000045397 0.000005900 10 6 0.000588238 0.001381777 -0.000351318 11 1 -0.000014023 -0.000058172 0.000010498 12 1 -0.000017660 -0.000061856 0.000008812 13 1 -0.000178130 0.000129618 0.000133246 14 17 -0.011355335 -0.020333680 0.006937744 ------------------------------------------------------------------- Cartesian Forces: Max 0.020333680 RMS 0.004879767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024300911 RMS 0.003048525 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 10 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.03391 0.05388 Eigenvalues --- 0.05401 0.05422 0.05900 0.05915 0.05917 Eigenvalues --- 0.07525 0.07535 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16054 Eigenvalues --- 0.16488 0.19924 0.19952 0.29711 0.29765 Eigenvalues --- 0.30173 0.34017 0.34058 0.34210 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34395 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.78895950D-05 EMin= 3.63504123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402568 RMS(Int)= 0.00002328 Iteration 2 RMS(Cart)= 0.00003229 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85722 -0.00073 0.00000 -0.00311 -0.00311 2.85411 R2 2.85728 -0.00073 0.00000 -0.00311 -0.00311 2.85417 R3 2.85731 -0.00072 0.00000 -0.00311 -0.00311 2.85420 R4 4.04401 -0.02430 0.00000 0.00000 0.00000 4.04401 R5 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R6 2.06479 -0.00001 0.00000 -0.00026 -0.00026 2.06453 R7 2.07698 -0.00001 0.00000 0.00051 0.00051 2.07750 R8 2.06478 -0.00001 0.00000 -0.00026 -0.00026 2.06452 R9 2.07702 -0.00001 0.00000 0.00049 0.00049 2.07751 R10 2.06479 -0.00001 0.00000 -0.00026 -0.00026 2.06453 R11 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R12 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R13 2.07708 -0.00001 0.00000 0.00051 0.00051 2.07759 A1 2.00095 0.00016 0.00000 0.00471 0.00464 2.00559 A2 2.00129 0.00016 0.00000 0.00481 0.00474 2.00603 A3 1.80798 -0.00021 0.00000 -0.00629 -0.00627 1.80172 A4 2.00144 0.00016 0.00000 0.00472 0.00466 2.00610 A5 1.80779 -0.00021 0.00000 -0.00632 -0.00630 1.80148 A6 1.80784 -0.00021 0.00000 -0.00629 -0.00627 1.80157 A7 1.94968 0.00011 0.00000 0.00075 0.00075 1.95043 A8 1.94958 0.00011 0.00000 0.00072 0.00072 1.95030 A9 1.88061 -0.00042 0.00000 -0.00213 -0.00213 1.87848 A10 1.90948 -0.00003 0.00000 0.00126 0.00125 1.91074 A11 1.88620 0.00011 0.00000 -0.00034 -0.00034 1.88586 A12 1.88591 0.00011 0.00000 -0.00038 -0.00038 1.88552 A13 1.94960 0.00011 0.00000 0.00076 0.00076 1.95036 A14 1.88100 -0.00042 0.00000 -0.00214 -0.00214 1.87886 A15 1.94941 0.00011 0.00000 0.00074 0.00074 1.95015 A16 1.88605 0.00011 0.00000 -0.00038 -0.00038 1.88566 A17 1.90946 -0.00003 0.00000 0.00127 0.00127 1.91073 A18 1.88595 0.00011 0.00000 -0.00038 -0.00038 1.88557 A19 1.94952 0.00011 0.00000 0.00071 0.00071 1.95022 A20 1.94947 0.00012 0.00000 0.00076 0.00076 1.95023 A21 1.88109 -0.00042 0.00000 -0.00213 -0.00213 1.87896 A22 1.90943 -0.00003 0.00000 0.00125 0.00125 1.91068 A23 1.88609 0.00011 0.00000 -0.00036 -0.00036 1.88573 A24 1.88587 0.00010 0.00000 -0.00036 -0.00036 1.88551 D1 -3.03084 0.00024 0.00000 0.00778 0.00779 -3.02305 D2 -0.88562 0.00037 0.00000 0.01049 0.01050 -0.87512 D3 1.18316 0.00031 0.00000 0.00910 0.00911 1.19227 D4 0.88335 -0.00037 0.00000 -0.01041 -0.01042 0.87293 D5 3.02857 -0.00024 0.00000 -0.00771 -0.00772 3.02085 D6 -1.18584 -0.00031 0.00000 -0.00909 -0.00910 -1.19494 D7 -1.07386 -0.00007 0.00000 -0.00136 -0.00136 -1.07521 D8 1.07136 0.00006 0.00000 0.00135 0.00135 1.07271 D9 3.14014 -0.00000 0.00000 -0.00004 -0.00004 3.14010 D10 3.02997 -0.00024 0.00000 -0.00760 -0.00761 3.02236 D11 -1.18401 -0.00031 0.00000 -0.00897 -0.00898 -1.19299 D12 0.88496 -0.00037 0.00000 -0.01035 -0.01036 0.87461 D13 -0.88429 0.00037 0.00000 0.01064 0.01064 -0.87364 D14 1.18492 0.00031 0.00000 0.00926 0.00927 1.19419 D15 -3.02929 0.00024 0.00000 0.00789 0.00789 -3.02140 D16 1.07287 0.00007 0.00000 0.00152 0.00152 1.07438 D17 -3.14111 0.00000 0.00000 0.00014 0.00014 -3.14097 D18 -1.07214 -0.00006 0.00000 -0.00123 -0.00123 -1.07337 D19 -3.03075 0.00024 0.00000 0.00825 0.00826 -3.02249 D20 -0.88580 0.00037 0.00000 0.01095 0.01096 -0.87484 D21 1.18317 0.00031 0.00000 0.00961 0.00962 1.19279 D22 0.88366 -0.00037 0.00000 -0.00994 -0.00995 0.87371 D23 3.02861 -0.00024 0.00000 -0.00725 -0.00725 3.02135 D24 -1.18560 -0.00031 0.00000 -0.00858 -0.00859 -1.19419 D25 -1.07346 -0.00006 0.00000 -0.00081 -0.00081 -1.07426 D26 1.07149 0.00007 0.00000 0.00189 0.00189 1.07338 D27 3.14046 0.00000 0.00000 0.00056 0.00056 3.14102 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.014187 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-3.400369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047988 -0.086191 0.029398 2 6 0 -0.004643 -0.008091 1.537083 3 1 0 1.021196 -0.001583 1.912823 4 1 0 -0.535593 0.869897 1.912303 5 1 0 -0.506199 -0.903383 1.931410 6 6 0 -1.423732 0.062026 -0.576039 7 1 0 -1.382300 0.117865 -1.666322 8 1 0 -2.006049 -0.829489 -0.302670 9 1 0 -1.945067 0.939279 -0.185915 10 6 0 0.799990 -1.179503 -0.576275 11 1 0 0.825579 -1.114676 -1.666559 12 1 0 1.820426 -1.163056 -0.186391 13 1 0 0.346738 -2.143129 -0.302963 14 17 0 0.951482 1.704327 -0.582736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510329 0.000000 3 H 2.167396 1.092506 0.000000 4 H 2.167301 1.092502 1.784117 0.000000 5 H 2.120238 1.099364 1.773845 1.773627 0.000000 6 C 1.510362 2.546373 3.489435 2.762841 2.839222 7 H 2.167370 3.489356 4.312927 3.753534 3.841116 8 H 2.120558 2.839896 3.841621 3.155354 2.691862 9 H 2.167223 2.762513 3.753484 2.528626 3.154173 10 C 1.510377 2.546747 2.762614 3.489533 2.840925 11 H 2.167296 3.489573 3.753561 4.312722 3.842351 12 H 2.167296 2.763183 2.528732 3.753430 3.156849 13 H 2.120676 2.840356 3.154492 3.842426 2.693862 14 Cl 2.140000 2.887937 3.023707 3.022066 3.904602 6 7 8 9 10 6 C 0.000000 7 H 1.092498 0.000000 8 H 1.099373 1.773722 0.000000 9 H 1.092502 1.784106 1.773666 0.000000 10 C 2.546828 2.762925 2.840990 3.489550 0.000000 11 H 2.762836 2.528613 3.155890 3.753334 1.092509 12 H 3.489586 3.753452 3.842746 4.312626 1.092506 13 H 2.841098 3.156012 2.694672 3.842825 1.099415 14 Cl 2.887704 3.022839 3.904567 3.022045 2.887813 11 12 13 14 11 H 0.000000 12 H 1.784085 0.000000 13 H 1.773809 1.773666 0.000000 14 Cl 3.022797 3.022257 3.904728 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4513413 2.6509858 2.6506411 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.7342299272 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.047988 -0.086191 0.029398 2 C 2 1.9255 1.100 -0.004643 -0.008091 1.537083 3 H 3 1.4430 1.100 1.021196 -0.001583 1.912823 4 H 4 1.4430 1.100 -0.535593 0.869897 1.912303 5 H 5 1.4430 1.100 -0.506199 -0.903383 1.931410 6 C 6 1.9255 1.100 -1.423732 0.062026 -0.576039 7 H 7 1.4430 1.100 -1.382300 0.117865 -1.666322 8 H 8 1.4430 1.100 -2.006049 -0.829489 -0.302670 9 H 9 1.4430 1.100 -1.945067 0.939279 -0.185915 10 C 10 1.9255 1.100 0.799990 -1.179503 -0.576275 11 H 11 1.4430 1.100 0.825579 -1.114676 -1.666559 12 H 12 1.4430 1.100 1.820426 -1.163056 -0.186391 13 H 13 1.4430 1.100 0.346738 -2.143129 -0.302963 14 Cl 14 1.9735 1.100 0.951482 1.704327 -0.582736 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.23D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003159 -0.005638 0.001906 Rot= 1.000000 0.000008 -0.000011 -0.000010 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 788 89. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 747 78. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -618.056116663 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010712713 0.019190652 -0.006560895 2 6 0.000020369 0.000038796 -0.000003419 3 1 0.000003395 0.000006142 -0.000001181 4 1 0.000001201 0.000007792 -0.000002482 5 1 0.000003016 0.000008293 0.000001646 6 6 0.000008152 0.000029162 -0.000013770 7 1 -0.000004248 -0.000009546 -0.000000763 8 1 -0.000000026 -0.000001402 0.000004189 9 1 -0.000002491 -0.000001513 -0.000001554 10 6 0.000021149 0.000021917 -0.000011838 11 1 -0.000003062 -0.000008911 0.000000637 12 1 0.000000380 -0.000003888 0.000001845 13 1 -0.000000989 -0.000000924 0.000008155 14 17 -0.010759560 -0.019276569 0.006579430 ------------------------------------------------------------------- Cartesian Forces: Max 0.019276569 RMS 0.005016014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023035691 RMS 0.002879466 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 10 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-05 DEPred=-3.40D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2612D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.03298 0.05377 Eigenvalues --- 0.05391 0.05412 0.05912 0.05928 0.05930 Eigenvalues --- 0.07574 0.07586 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16053 Eigenvalues --- 0.16498 0.20086 0.20117 0.29719 0.29765 Eigenvalues --- 0.30227 0.34017 0.34058 0.34212 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34396 0.34479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63565622D-03 Quartic linear search produced a step of 0.02666. Iteration 1 RMS(Cart)= 0.00015515 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85411 0.00000 -0.00008 0.00007 -0.00002 2.85409 R2 2.85417 0.00000 -0.00008 0.00007 -0.00001 2.85416 R3 2.85420 0.00000 -0.00008 0.00007 -0.00002 2.85418 R4 4.04401 -0.02304 0.00000 0.00000 0.00000 4.04401 R5 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06453 R6 2.06453 0.00000 -0.00001 0.00000 -0.00000 2.06453 R7 2.07750 -0.00000 0.00001 -0.00000 0.00001 2.07751 R8 2.06452 0.00000 -0.00001 0.00000 -0.00000 2.06452 R9 2.07751 -0.00000 0.00001 -0.00000 0.00001 2.07753 R10 2.06453 0.00000 -0.00001 0.00000 -0.00000 2.06453 R11 2.06454 0.00000 -0.00001 0.00001 -0.00000 2.06454 R12 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06453 R13 2.07759 -0.00000 0.00001 -0.00000 0.00001 2.07761 A1 2.00559 0.00001 0.00012 0.00003 0.00015 2.00574 A2 2.00603 0.00000 0.00013 0.00002 0.00014 2.00618 A3 1.80172 -0.00001 -0.00017 -0.00003 -0.00020 1.80152 A4 2.00610 0.00000 0.00012 0.00002 0.00014 2.00624 A5 1.80148 -0.00001 -0.00017 -0.00003 -0.00019 1.80129 A6 1.80157 -0.00001 -0.00017 -0.00003 -0.00019 1.80138 A7 1.95043 0.00000 0.00002 -0.00001 0.00001 1.95044 A8 1.95030 0.00000 0.00002 -0.00001 0.00001 1.95031 A9 1.87848 -0.00000 -0.00006 0.00005 -0.00001 1.87848 A10 1.91074 -0.00000 0.00003 -0.00001 0.00003 1.91076 A11 1.88586 -0.00000 -0.00001 -0.00002 -0.00003 1.88583 A12 1.88552 -0.00000 -0.00001 -0.00001 -0.00002 1.88550 A13 1.95036 0.00000 0.00002 -0.00001 0.00001 1.95037 A14 1.87886 -0.00000 -0.00006 0.00006 0.00000 1.87887 A15 1.95015 0.00000 0.00002 -0.00001 0.00001 1.95016 A16 1.88566 -0.00000 -0.00001 -0.00003 -0.00004 1.88563 A17 1.91073 -0.00000 0.00003 -0.00000 0.00003 1.91076 A18 1.88557 -0.00000 -0.00001 -0.00001 -0.00002 1.88555 A19 1.95022 0.00000 0.00002 -0.00001 0.00001 1.95023 A20 1.95023 0.00000 0.00002 -0.00001 0.00001 1.95024 A21 1.87896 -0.00000 -0.00006 0.00005 -0.00001 1.87896 A22 1.91068 -0.00000 0.00003 -0.00001 0.00003 1.91070 A23 1.88573 -0.00000 -0.00001 -0.00001 -0.00002 1.88571 A24 1.88551 -0.00000 -0.00001 -0.00002 -0.00003 1.88549 D1 -3.02305 0.00001 0.00021 0.00002 0.00023 -3.02282 D2 -0.87512 0.00001 0.00028 0.00000 0.00028 -0.87484 D3 1.19227 0.00001 0.00024 0.00001 0.00026 1.19252 D4 0.87293 -0.00001 -0.00028 -0.00006 -0.00034 0.87259 D5 3.02085 -0.00001 -0.00021 -0.00008 -0.00028 3.02057 D6 -1.19494 -0.00001 -0.00024 -0.00007 -0.00031 -1.19525 D7 -1.07521 -0.00000 -0.00004 -0.00002 -0.00005 -1.07527 D8 1.07271 0.00000 0.00004 -0.00004 -0.00000 1.07271 D9 3.14010 0.00000 -0.00000 -0.00003 -0.00003 3.14008 D10 3.02236 -0.00001 -0.00020 -0.00008 -0.00029 3.02207 D11 -1.19299 -0.00001 -0.00024 -0.00008 -0.00032 -1.19331 D12 0.87461 -0.00001 -0.00028 -0.00007 -0.00034 0.87427 D13 -0.87364 0.00001 0.00028 -0.00000 0.00028 -0.87336 D14 1.19419 0.00001 0.00025 -0.00000 0.00025 1.19444 D15 -3.02140 0.00001 0.00021 0.00001 0.00023 -3.02117 D16 1.07438 0.00000 0.00004 -0.00004 -0.00000 1.07438 D17 -3.14097 -0.00000 0.00000 -0.00004 -0.00004 -3.14101 D18 -1.07337 -0.00000 -0.00003 -0.00003 -0.00006 -1.07343 D19 -3.02249 0.00001 0.00022 0.00005 0.00027 -3.02221 D20 -0.87484 0.00001 0.00029 0.00004 0.00033 -0.87452 D21 1.19279 0.00001 0.00026 0.00004 0.00030 1.19309 D22 0.87371 -0.00001 -0.00027 -0.00003 -0.00030 0.87342 D23 3.02135 -0.00001 -0.00019 -0.00005 -0.00024 3.02111 D24 -1.19419 -0.00001 -0.00023 -0.00004 -0.00027 -1.19446 D25 -1.07426 -0.00000 -0.00002 0.00001 -0.00001 -1.07427 D26 1.07338 0.00000 0.00005 -0.00001 0.00004 1.07342 D27 3.14102 -0.00000 0.00001 -0.00000 0.00001 3.14103 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.704044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5104 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5104 -DE/DX = 0.0 ! ! R4 R(1,14) 2.14 -DE/DX = -0.023 ! ! R5 R(2,3) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0994 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0994 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0925 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0925 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9117 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9372 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.2308 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.9409 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.2173 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.2225 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7513 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7439 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.6291 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4771 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0516 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0325 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7473 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.6508 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7352 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0406 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4767 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0353 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7396 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7398 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.6566 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4737 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0446 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.032 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.2079 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.1409 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.3118 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 50.015 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.0821 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.4653 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6051 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4619 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9146 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.1685 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.3534 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 50.1113 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.0561 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.4221 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.1132 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5577 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9642 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.4995 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.1758 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.1248 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.3421 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.06 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.1109 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.4222 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5507 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.5002 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9671 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049052 -0.088096 0.030052 2 6 0 -0.005559 -0.009735 1.537710 3 1 0 1.020311 -0.003215 1.913362 4 1 0 -0.536469 0.868313 1.912842 5 1 0 -0.507103 -0.904953 1.932239 6 6 0 -1.424712 0.060371 -0.575498 7 1 0 -1.383185 0.116270 -1.665772 8 1 0 -2.007189 -0.831088 -0.302267 9 1 0 -1.945976 0.937648 -0.185336 10 6 0 0.799099 -1.181200 -0.575731 11 1 0 0.824677 -1.116269 -1.666008 12 1 0 1.819521 -1.164669 -0.185820 13 1 0 0.345988 -2.144931 -0.302528 14 17 0 0.963489 1.725849 -0.590098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 H 2.167395 1.092505 0.000000 4 H 2.167301 1.092501 1.784132 0.000000 5 H 2.120232 1.099371 1.773833 1.773616 0.000000 6 C 1.510355 2.546480 3.489499 2.762894 2.839473 7 H 2.167370 3.489417 4.312919 3.753529 3.841368 8 H 2.120560 2.840187 3.841893 3.155581 2.692347 9 H 2.167224 2.762542 3.753480 2.528610 3.154308 10 C 1.510367 2.546849 2.762638 3.489591 2.841195 11 H 2.167294 3.489630 3.753539 4.312708 3.842613 12 H 2.167297 2.763213 2.528691 3.753410 3.157025 13 H 2.120669 2.840621 3.154652 3.842686 2.694345 14 Cl 2.168000 2.911850 3.043059 3.041373 3.930134 6 7 8 9 10 6 C 0.000000 7 H 1.092496 0.000000 8 H 1.099379 1.773701 0.000000 9 H 1.092501 1.784121 1.773654 0.000000 10 C 2.546926 2.762966 2.841235 3.489608 0.000000 11 H 2.762869 2.528598 3.156039 3.753329 1.092508 12 H 3.489644 3.753450 3.842987 4.312621 1.092504 13 H 2.841346 3.156185 2.695111 3.843062 1.099421 14 Cl 2.911621 3.042153 3.930102 3.041394 2.911729 11 12 13 14 11 H 0.000000 12 H 1.784100 0.000000 13 H 1.773800 1.773651 0.000000 14 Cl 3.042119 3.041599 3.930260 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4510023 2.6106387 2.6103104 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.7878388287 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.049052 -0.088096 0.030052 2 C 2 1.9255 1.100 -0.005559 -0.009735 1.537710 3 H 3 1.4430 1.100 1.020311 -0.003215 1.913362 4 H 4 1.4430 1.100 -0.536469 0.868313 1.912842 5 H 5 1.4430 1.100 -0.507103 -0.904953 1.932239 6 C 6 1.9255 1.100 -1.424712 0.060371 -0.575498 7 H 7 1.4430 1.100 -1.383185 0.116270 -1.665772 8 H 8 1.4430 1.100 -2.007189 -0.831088 -0.302267 9 H 9 1.4430 1.100 -1.945976 0.937648 -0.185336 10 C 10 1.9255 1.100 0.799099 -1.181200 -0.575731 11 H 11 1.4430 1.100 0.824677 -1.116269 -1.666008 12 H 12 1.4430 1.100 1.819521 -1.164669 -0.185820 13 H 13 1.4430 1.100 0.345988 -2.144931 -0.302528 14 Cl 14 1.9735 1.100 0.963489 1.725849 -0.590098 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.27D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006535 0.011710 -0.004003 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 789 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1113 1069. Error on total polarization charges = 0.00904 SCF Done: E(RB3LYP) = -618.054850292 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009654305 0.017287902 -0.005908321 2 6 0.000678324 0.001214500 -0.000615455 3 1 -0.000019497 -0.000032788 0.000026720 4 1 -0.000021751 -0.000034498 0.000027154 5 1 -0.000038388 -0.000061035 -0.000233780 6 6 0.000862682 0.001201647 -0.000335272 7 1 -0.000040859 -0.000049266 0.000005095 8 1 0.000199378 -0.000083185 0.000126834 9 1 -0.000040076 -0.000043089 0.000007775 10 6 0.000566678 0.001358280 -0.000336944 11 1 -0.000016520 -0.000058942 0.000009085 12 1 -0.000015516 -0.000059732 0.000009952 13 1 -0.000175380 0.000123858 0.000130898 14 17 -0.011593380 -0.020763652 0.007086258 ------------------------------------------------------------------- Cartesian Forces: Max 0.020763652 RMS 0.004999610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024814322 RMS 0.003111976 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 11 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.03298 0.05376 Eigenvalues --- 0.05390 0.05411 0.05912 0.05928 0.05930 Eigenvalues --- 0.07576 0.07587 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16053 Eigenvalues --- 0.16498 0.20091 0.20122 0.29719 0.29765 Eigenvalues --- 0.30227 0.34017 0.34058 0.34212 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34396 0.34479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.58508055D-05 EMin= 3.63567008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00399405 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 -0.00072 0.00000 -0.00306 -0.00306 2.85103 R2 2.85416 -0.00072 0.00000 -0.00305 -0.00305 2.85111 R3 2.85418 -0.00071 0.00000 -0.00305 -0.00305 2.85113 R4 4.09693 -0.02481 0.00000 0.00000 0.00000 4.09693 R5 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R6 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R7 2.07751 -0.00001 0.00000 0.00051 0.00051 2.07802 R8 2.06452 -0.00001 0.00000 -0.00025 -0.00025 2.06427 R9 2.07753 -0.00001 0.00000 0.00049 0.00049 2.07802 R10 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06427 R11 2.06454 -0.00001 0.00000 -0.00025 -0.00025 2.06429 R12 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R13 2.07761 -0.00001 0.00000 0.00051 0.00051 2.07812 A1 2.00574 0.00015 0.00000 0.00458 0.00451 2.01024 A2 2.00618 0.00015 0.00000 0.00466 0.00459 2.01077 A3 1.80152 -0.00020 0.00000 -0.00624 -0.00622 1.79530 A4 2.00624 0.00015 0.00000 0.00458 0.00451 2.01075 A5 1.80129 -0.00021 0.00000 -0.00629 -0.00627 1.79502 A6 1.80138 -0.00020 0.00000 -0.00624 -0.00622 1.79516 A7 1.95044 0.00011 0.00000 0.00072 0.00072 1.95116 A8 1.95031 0.00011 0.00000 0.00070 0.00070 1.95101 A9 1.87848 -0.00041 0.00000 -0.00207 -0.00207 1.87640 A10 1.91076 -0.00002 0.00000 0.00126 0.00126 1.91202 A11 1.88583 0.00011 0.00000 -0.00035 -0.00035 1.88548 A12 1.88550 0.00011 0.00000 -0.00040 -0.00040 1.88510 A13 1.95037 0.00011 0.00000 0.00074 0.00074 1.95111 A14 1.87887 -0.00041 0.00000 -0.00210 -0.00210 1.87677 A15 1.95016 0.00011 0.00000 0.00072 0.00072 1.95088 A16 1.88563 0.00011 0.00000 -0.00040 -0.00040 1.88523 A17 1.91076 -0.00002 0.00000 0.00128 0.00128 1.91203 A18 1.88555 0.00010 0.00000 -0.00039 -0.00039 1.88516 A19 1.95023 0.00010 0.00000 0.00070 0.00069 1.95093 A20 1.95024 0.00011 0.00000 0.00074 0.00074 1.95098 A21 1.87896 -0.00041 0.00000 -0.00209 -0.00209 1.87687 A22 1.91070 -0.00002 0.00000 0.00126 0.00125 1.91196 A23 1.88571 0.00011 0.00000 -0.00038 -0.00038 1.88534 A24 1.88549 0.00010 0.00000 -0.00036 -0.00036 1.88512 D1 -3.02282 0.00024 0.00000 0.00787 0.00787 -3.01495 D2 -0.87484 0.00036 0.00000 0.01056 0.01057 -0.86428 D3 1.19252 0.00030 0.00000 0.00918 0.00919 1.20171 D4 0.87259 -0.00036 0.00000 -0.01036 -0.01037 0.86222 D5 3.02057 -0.00023 0.00000 -0.00767 -0.00768 3.01289 D6 -1.19525 -0.00030 0.00000 -0.00905 -0.00906 -1.20431 D7 -1.07527 -0.00007 0.00000 -0.00130 -0.00130 -1.07656 D8 1.07271 0.00006 0.00000 0.00139 0.00139 1.07411 D9 3.14008 -0.00000 0.00000 0.00002 0.00002 3.14009 D10 3.02207 -0.00024 0.00000 -0.00770 -0.00771 3.01436 D11 -1.19331 -0.00030 0.00000 -0.00907 -0.00908 -1.20239 D12 0.87427 -0.00036 0.00000 -0.01044 -0.01045 0.86381 D13 -0.87336 0.00036 0.00000 0.01057 0.01057 -0.86279 D14 1.19444 0.00030 0.00000 0.00919 0.00920 1.20364 D15 -3.02117 0.00023 0.00000 0.00782 0.00783 -3.01334 D16 1.07438 0.00006 0.00000 0.00143 0.00143 1.07582 D17 -3.14101 0.00000 0.00000 0.00006 0.00006 -3.14094 D18 -1.07343 -0.00006 0.00000 -0.00131 -0.00131 -1.07473 D19 -3.02221 0.00024 0.00000 0.00809 0.00809 -3.01412 D20 -0.87452 0.00036 0.00000 0.01078 0.01079 -0.86373 D21 1.19309 0.00030 0.00000 0.00945 0.00946 1.20255 D22 0.87342 -0.00036 0.00000 -0.01015 -0.01016 0.86326 D23 3.02111 -0.00024 0.00000 -0.00746 -0.00746 3.01365 D24 -1.19446 -0.00030 0.00000 -0.00878 -0.00879 -1.20326 D25 -1.07427 -0.00006 0.00000 -0.00098 -0.00098 -1.07526 D26 1.07342 0.00007 0.00000 0.00171 0.00171 1.07513 D27 3.14103 0.00000 0.00000 0.00038 0.00038 3.14141 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.014075 0.001800 NO RMS Displacement 0.003988 0.001200 NO Predicted change in Energy=-3.298211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053173 -0.095544 0.032607 2 6 0 -0.005163 -0.009026 1.538061 3 1 0 1.021430 -0.001682 1.911328 4 1 0 -0.535933 0.869981 1.910748 5 1 0 -0.505973 -0.903044 1.936978 6 6 0 -1.424844 0.061051 -0.575914 7 1 0 -1.380851 0.117482 -1.665932 8 1 0 -2.011051 -0.828939 -0.304821 9 1 0 -1.943757 0.939238 -0.185041 10 6 0 0.799779 -1.180973 -0.576202 11 1 0 0.824782 -1.113349 -1.666195 12 1 0 1.819663 -1.162214 -0.185356 13 1 0 0.349648 -2.147113 -0.305501 14 17 0 0.959283 1.718425 -0.587614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508702 0.000000 3 H 2.166374 1.092371 0.000000 4 H 2.166267 1.092367 1.784707 0.000000 5 H 2.117478 1.099643 1.773717 1.773473 0.000000 6 C 1.508742 2.547410 3.489207 2.761887 2.844016 7 H 2.166367 3.489140 4.310678 3.751371 3.845497 8 H 2.117784 2.844654 3.845986 3.157696 2.701187 9 H 2.166208 2.761600 3.751324 2.525687 3.156611 10 C 1.508751 2.547842 2.761821 3.489335 2.845752 11 H 2.166254 3.489354 3.751418 4.310413 3.846815 12 H 2.166289 2.762245 2.525884 3.751307 3.159122 13 H 2.117904 2.845352 3.157292 3.846931 2.703425 14 Cl 2.168000 2.903917 3.034360 3.032712 3.923345 6 7 8 9 10 6 C 0.000000 7 H 1.092365 0.000000 8 H 1.099641 1.773552 0.000000 9 H 1.092367 1.784709 1.773506 0.000000 10 C 2.547857 2.762000 2.845758 3.489311 0.000000 11 H 2.762018 2.525819 3.158508 3.751232 1.092375 12 H 3.489375 3.751402 3.847039 4.310387 1.092371 13 H 2.845687 3.158131 2.703791 3.847049 1.099693 14 Cl 2.903634 3.033483 3.923253 3.032629 2.903804 11 12 13 14 11 H 0.000000 12 H 1.784674 0.000000 13 H 1.773671 1.773529 0.000000 14 Cl 3.033211 3.033174 3.923471 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4480877 2.6220689 2.6217184 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.0347214026 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.053173 -0.095544 0.032607 2 C 2 1.9255 1.100 -0.005163 -0.009026 1.538061 3 H 3 1.4430 1.100 1.021430 -0.001682 1.911328 4 H 4 1.4430 1.100 -0.535933 0.869981 1.910748 5 H 5 1.4430 1.100 -0.505973 -0.903044 1.936978 6 C 6 1.9255 1.100 -1.424844 0.061051 -0.575914 7 H 7 1.4430 1.100 -1.380851 0.117482 -1.665932 8 H 8 1.4430 1.100 -2.011051 -0.828939 -0.304821 9 H 9 1.4430 1.100 -1.943757 0.939238 -0.185041 10 C 10 1.9255 1.100 0.799779 -1.180973 -0.576202 11 H 11 1.4430 1.100 0.824782 -1.113349 -1.666195 12 H 12 1.4430 1.100 1.819663 -1.162214 -0.185356 13 H 13 1.4430 1.100 0.349648 -2.147113 -0.305501 14 Cl 14 1.9735 1.100 0.959283 1.718425 -0.587614 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.28D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003130 -0.005594 0.001898 Rot= 1.000000 0.000006 -0.000008 -0.000007 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3763200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 678 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 260 123. Error on total polarization charges = 0.00904 SCF Done: E(RB3LYP) = -618.054883967 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010971056 0.019656534 -0.006721757 2 6 0.000019705 0.000037162 -0.000002803 3 1 0.000003171 0.000005543 -0.000001084 4 1 0.000001861 0.000008018 -0.000002478 5 1 0.000002476 0.000007886 0.000001551 6 6 0.000008169 0.000028892 -0.000013095 7 1 -0.000003646 -0.000008585 -0.000000899 8 1 -0.000000288 -0.000000677 0.000003951 9 1 -0.000002040 -0.000001030 -0.000001527 10 6 0.000019652 0.000019891 -0.000010734 11 1 -0.000002719 -0.000009028 0.000000627 12 1 -0.000000392 -0.000005061 0.000001992 13 1 -0.000001437 -0.000000915 0.000008516 14 17 -0.011015567 -0.019738629 0.006737740 ------------------------------------------------------------------- Cartesian Forces: Max 0.019738629 RMS 0.005136895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023587141 RMS 0.002948397 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 11 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-05 DEPred=-3.30D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2600D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.03210 0.05365 Eigenvalues --- 0.05380 0.05401 0.05925 0.05941 0.05943 Eigenvalues --- 0.07624 0.07637 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16052 Eigenvalues --- 0.16507 0.20254 0.20288 0.29725 0.29765 Eigenvalues --- 0.30283 0.34017 0.34058 0.34214 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34396 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63619289D-03 Quartic linear search produced a step of 0.02574. Iteration 1 RMS(Cart)= 0.00015036 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85103 0.00000 -0.00008 0.00007 -0.00001 2.85102 R2 2.85111 0.00000 -0.00008 0.00007 -0.00001 2.85110 R3 2.85113 0.00000 -0.00008 0.00006 -0.00001 2.85111 R4 4.09693 -0.02359 0.00000 0.00000 0.00000 4.09693 R5 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06428 R6 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06427 R7 2.07802 -0.00000 0.00001 0.00000 0.00001 2.07804 R8 2.06427 0.00000 -0.00001 0.00000 -0.00000 2.06427 R9 2.07802 -0.00000 0.00001 -0.00000 0.00001 2.07803 R10 2.06427 0.00000 -0.00001 0.00000 -0.00000 2.06427 R11 2.06429 0.00000 -0.00001 0.00001 -0.00000 2.06429 R12 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06428 R13 2.07812 -0.00000 0.00001 -0.00000 0.00001 2.07813 A1 2.01024 0.00001 0.00012 0.00003 0.00014 2.01039 A2 2.01077 0.00000 0.00012 0.00001 0.00013 2.01090 A3 1.79530 -0.00001 -0.00016 -0.00003 -0.00019 1.79511 A4 2.01075 0.00000 0.00012 0.00002 0.00013 2.01088 A5 1.79502 -0.00001 -0.00016 -0.00003 -0.00019 1.79482 A6 1.79516 -0.00001 -0.00016 -0.00002 -0.00018 1.79498 A7 1.95116 0.00000 0.00002 -0.00001 0.00001 1.95117 A8 1.95101 0.00000 0.00002 -0.00000 0.00001 1.95103 A9 1.87640 -0.00000 -0.00005 0.00005 -0.00001 1.87640 A10 1.91202 -0.00000 0.00003 -0.00001 0.00003 1.91205 A11 1.88548 -0.00000 -0.00001 -0.00002 -0.00003 1.88545 A12 1.88510 -0.00000 -0.00001 -0.00001 -0.00002 1.88508 A13 1.95111 0.00000 0.00002 -0.00001 0.00001 1.95112 A14 1.87677 -0.00000 -0.00005 0.00006 0.00000 1.87677 A15 1.95088 0.00000 0.00002 -0.00001 0.00001 1.95089 A16 1.88523 -0.00000 -0.00001 -0.00002 -0.00003 1.88520 A17 1.91203 -0.00000 0.00003 -0.00000 0.00003 1.91206 A18 1.88516 -0.00000 -0.00001 -0.00002 -0.00003 1.88513 A19 1.95093 0.00000 0.00002 -0.00001 0.00001 1.95094 A20 1.95098 0.00000 0.00002 -0.00000 0.00001 1.95099 A21 1.87687 -0.00000 -0.00005 0.00005 -0.00001 1.87686 A22 1.91196 -0.00000 0.00003 -0.00001 0.00003 1.91198 A23 1.88534 0.00000 -0.00001 -0.00001 -0.00002 1.88532 A24 1.88512 -0.00000 -0.00001 -0.00002 -0.00003 1.88509 D1 -3.01495 0.00001 0.00020 0.00001 0.00021 -3.01474 D2 -0.86428 0.00001 0.00027 -0.00001 0.00026 -0.86401 D3 1.20171 0.00001 0.00024 0.00000 0.00024 1.20195 D4 0.86222 -0.00001 -0.00027 -0.00007 -0.00034 0.86188 D5 3.01289 -0.00001 -0.00020 -0.00009 -0.00028 3.01260 D6 -1.20431 -0.00001 -0.00023 -0.00007 -0.00031 -1.20462 D7 -1.07656 -0.00000 -0.00003 -0.00003 -0.00006 -1.07663 D8 1.07411 0.00000 0.00004 -0.00005 -0.00001 1.07409 D9 3.14009 -0.00000 0.00000 -0.00004 -0.00003 3.14006 D10 3.01436 -0.00001 -0.00020 -0.00012 -0.00031 3.01405 D11 -1.20239 -0.00001 -0.00023 -0.00011 -0.00035 -1.20274 D12 0.86381 -0.00001 -0.00027 -0.00010 -0.00037 0.86344 D13 -0.86279 0.00001 0.00027 -0.00004 0.00023 -0.86256 D14 1.20364 0.00001 0.00024 -0.00004 0.00020 1.20384 D15 -3.01334 0.00001 0.00020 -0.00003 0.00018 -3.01316 D16 1.07582 0.00000 0.00004 -0.00008 -0.00004 1.07577 D17 -3.14094 -0.00000 0.00000 -0.00008 -0.00008 -3.14102 D18 -1.07473 -0.00000 -0.00003 -0.00006 -0.00010 -1.07483 D19 -3.01412 0.00001 0.00021 0.00008 0.00028 -3.01383 D20 -0.86373 0.00001 0.00028 0.00006 0.00034 -0.86339 D21 1.20255 0.00001 0.00024 0.00006 0.00030 1.20285 D22 0.86326 -0.00001 -0.00026 -0.00000 -0.00027 0.86299 D23 3.01365 -0.00001 -0.00019 -0.00002 -0.00021 3.01344 D24 -1.20326 -0.00001 -0.00023 -0.00002 -0.00025 -1.20351 D25 -1.07526 -0.00000 -0.00003 0.00004 0.00001 -1.07525 D26 1.07513 0.00000 0.00004 0.00002 0.00006 1.07520 D27 3.14141 -0.00000 0.00001 0.00002 0.00003 3.14144 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.459718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5088 -DE/DX = 0.0 ! ! R4 R(1,14) 2.168 -DE/DX = -0.0236 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0924 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0924 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.2086 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.863 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.2073 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.8468 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.8554 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7933 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7849 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.51 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.5508 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0298 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0084 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7903 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.531 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7773 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0157 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5515 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0115 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7799 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7829 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.5366 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.5472 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0218 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.7437 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -49.5194 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.8529 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 49.4014 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.6257 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.002 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6826 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.5417 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.914 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.7104 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.8921 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 49.4929 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -49.4342 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.9634 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.6516 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6397 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9627 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.5778 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.6963 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -49.488 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.9012 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 49.4611 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.6693 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.9415 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6077 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.6005 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054234 -0.097439 0.033255 2 6 0 -0.006076 -0.010667 1.538683 3 1 0 1.020548 -0.003322 1.911861 4 1 0 -0.536797 0.868403 1.911287 5 1 0 -0.506879 -0.904611 1.937794 6 6 0 -1.425824 0.059396 -0.575371 7 1 0 -1.381738 0.115919 -1.665379 8 1 0 -2.012171 -0.830558 -0.304440 9 1 0 -1.944685 0.937583 -0.184434 10 6 0 0.798885 -1.182671 -0.575651 11 1 0 0.823894 -1.114947 -1.665637 12 1 0 1.818749 -1.163842 -0.184765 13 1 0 0.348881 -2.148909 -0.305059 14 17 0 0.971286 1.739958 -0.594997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508695 0.000000 3 H 2.166374 1.092370 0.000000 4 H 2.166269 1.092366 1.784721 0.000000 5 H 2.117471 1.099650 1.773705 1.773464 0.000000 6 C 1.508735 2.547512 3.489268 2.761943 2.844252 7 H 2.166367 3.489195 4.310666 3.751359 3.845740 8 H 2.117786 2.844950 3.846257 3.157949 2.701666 9 H 2.166210 2.761614 3.751314 2.525664 3.156709 10 C 1.508743 2.547933 2.761832 3.489386 2.846004 11 H 2.166256 3.489405 3.751383 4.310399 3.847066 12 H 2.166290 2.762258 2.525821 3.751273 3.159273 13 H 2.117897 2.845602 3.157438 3.847179 2.703884 14 Cl 2.196000 2.927885 3.053815 3.052111 3.948891 6 7 8 9 10 6 C 0.000000 7 H 1.092363 0.000000 8 H 1.099647 1.773533 0.000000 9 H 1.092365 1.784724 1.773493 0.000000 10 C 2.547952 2.762057 2.845974 3.489370 0.000000 11 H 2.762063 2.525835 3.158639 3.751249 1.092374 12 H 3.489433 3.751416 3.847252 4.310385 1.092369 13 H 2.845919 3.158316 2.704185 3.847262 1.099699 14 Cl 2.927594 3.052858 3.948795 3.052089 2.927773 11 12 13 14 11 H 0.000000 12 H 1.784687 0.000000 13 H 1.773665 1.773511 0.000000 14 Cl 3.052617 3.052628 3.949017 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4477687 2.5822585 2.5819254 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.1014460790 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.054234 -0.097439 0.033255 2 C 2 1.9255 1.100 -0.006076 -0.010667 1.538683 3 H 3 1.4430 1.100 1.020548 -0.003322 1.911861 4 H 4 1.4430 1.100 -0.536797 0.868403 1.911287 5 H 5 1.4430 1.100 -0.506879 -0.904611 1.937794 6 C 6 1.9255 1.100 -1.425824 0.059396 -0.575371 7 H 7 1.4430 1.100 -1.381738 0.115919 -1.665379 8 H 8 1.4430 1.100 -2.012171 -0.830558 -0.304440 9 H 9 1.4430 1.100 -1.944685 0.937583 -0.184434 10 C 10 1.9255 1.100 0.798885 -1.182671 -0.575651 11 H 11 1.4430 1.100 0.823894 -1.114947 -1.665637 12 H 12 1.4430 1.100 1.818749 -1.163842 -0.184765 13 H 13 1.4430 1.100 0.348881 -2.148909 -0.305059 14 Cl 14 1.9735 1.100 0.971286 1.739958 -0.594997 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.32D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006534 0.011719 -0.004013 Rot= 1.000000 0.000003 -0.000002 -0.000002 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3783387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1100 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 863 631. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -618.053594897 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009841987 0.017627316 -0.006026023 2 6 0.000660613 0.001182553 -0.000614042 3 1 -0.000017072 -0.000033926 0.000026281 4 1 -0.000023578 -0.000032712 0.000026726 5 1 -0.000038962 -0.000061032 -0.000226754 6 6 0.000855753 0.001174766 -0.000324600 7 1 -0.000037878 -0.000047191 0.000003146 8 1 0.000192918 -0.000081950 0.000123950 9 1 -0.000039020 -0.000039866 0.000008982 10 6 0.000545954 0.001335006 -0.000322847 11 1 -0.000018649 -0.000059305 0.000007380 12 1 -0.000013077 -0.000057116 0.000010949 13 1 -0.000172672 0.000118328 0.000128104 14 17 -0.011736317 -0.021024872 0.007178750 ------------------------------------------------------------------- Cartesian Forces: Max 0.021024872 RMS 0.005075689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025126096 RMS 0.003150349 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 12 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.03210 0.05365 Eigenvalues --- 0.05380 0.05401 0.05925 0.05941 0.05943 Eigenvalues --- 0.07626 0.07638 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16052 Eigenvalues --- 0.16507 0.20259 0.20293 0.29725 0.29765 Eigenvalues --- 0.30283 0.34017 0.34058 0.34214 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34396 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38754097D-05 EMin= 3.63620506D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396532 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00003098 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001588 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85102 -0.00070 0.00000 -0.00300 -0.00300 2.84802 R2 2.85110 -0.00070 0.00000 -0.00299 -0.00299 2.84811 R3 2.85111 -0.00070 0.00000 -0.00300 -0.00300 2.84811 R4 4.14984 -0.02513 0.00000 0.00000 0.00000 4.14984 R5 2.06428 -0.00001 0.00000 -0.00024 -0.00024 2.06404 R6 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R7 2.07804 -0.00001 0.00000 0.00051 0.00051 2.07855 R8 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R9 2.07803 -0.00001 0.00000 0.00049 0.00049 2.07852 R10 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R11 2.06429 -0.00001 0.00000 -0.00024 -0.00024 2.06405 R12 2.06428 -0.00001 0.00000 -0.00024 -0.00024 2.06404 R13 2.07813 -0.00001 0.00000 0.00051 0.00051 2.07864 A1 2.01039 0.00014 0.00000 0.00445 0.00438 2.01476 A2 2.01090 0.00014 0.00000 0.00451 0.00444 2.01534 A3 1.79511 -0.00020 0.00000 -0.00620 -0.00618 1.78893 A4 2.01088 0.00014 0.00000 0.00444 0.00437 2.01525 A5 1.79482 -0.00020 0.00000 -0.00626 -0.00624 1.78859 A6 1.79498 -0.00020 0.00000 -0.00618 -0.00616 1.78882 A7 1.95117 0.00010 0.00000 0.00070 0.00070 1.95187 A8 1.95103 0.00010 0.00000 0.00068 0.00068 1.95171 A9 1.87640 -0.00040 0.00000 -0.00202 -0.00202 1.87438 A10 1.91205 -0.00002 0.00000 0.00126 0.00126 1.91331 A11 1.88545 0.00011 0.00000 -0.00037 -0.00037 1.88508 A12 1.88508 0.00010 0.00000 -0.00040 -0.00040 1.88468 A13 1.95112 0.00010 0.00000 0.00072 0.00072 1.95184 A14 1.87677 -0.00040 0.00000 -0.00205 -0.00205 1.87473 A15 1.95089 0.00010 0.00000 0.00071 0.00071 1.95160 A16 1.88520 0.00010 0.00000 -0.00041 -0.00041 1.88479 A17 1.91206 -0.00002 0.00000 0.00128 0.00128 1.91334 A18 1.88513 0.00010 0.00000 -0.00040 -0.00040 1.88473 A19 1.95094 0.00010 0.00000 0.00068 0.00068 1.95162 A20 1.95099 0.00011 0.00000 0.00072 0.00072 1.95171 A21 1.87686 -0.00040 0.00000 -0.00205 -0.00205 1.87481 A22 1.91198 -0.00002 0.00000 0.00126 0.00126 1.91324 A23 1.88532 0.00010 0.00000 -0.00039 -0.00039 1.88493 A24 1.88509 0.00010 0.00000 -0.00037 -0.00037 1.88472 D1 -3.01474 0.00023 0.00000 0.00790 0.00791 -3.00683 D2 -0.86401 0.00036 0.00000 0.01057 0.01058 -0.85344 D3 1.20195 0.00029 0.00000 0.00921 0.00922 1.21117 D4 0.86188 -0.00035 0.00000 -0.01036 -0.01037 0.85151 D5 3.01260 -0.00023 0.00000 -0.00769 -0.00770 3.00490 D6 -1.20462 -0.00029 0.00000 -0.00905 -0.00906 -1.21368 D7 -1.07663 -0.00006 0.00000 -0.00128 -0.00128 -1.07791 D8 1.07409 0.00006 0.00000 0.00139 0.00139 1.07548 D9 3.14006 -0.00000 0.00000 0.00003 0.00003 3.14008 D10 3.01405 -0.00023 0.00000 -0.00778 -0.00779 3.00626 D11 -1.20274 -0.00029 0.00000 -0.00915 -0.00915 -1.21190 D12 0.86344 -0.00035 0.00000 -0.01051 -0.01052 0.85293 D13 -0.86256 0.00035 0.00000 0.01051 0.01052 -0.85204 D14 1.20384 0.00029 0.00000 0.00914 0.00915 1.21299 D15 -3.01316 0.00023 0.00000 0.00778 0.00779 -3.00537 D16 1.07577 0.00006 0.00000 0.00137 0.00137 1.07715 D17 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D18 -1.07483 -0.00006 0.00000 -0.00135 -0.00136 -1.07619 D19 -3.01383 0.00023 0.00000 0.00790 0.00791 -3.00592 D20 -0.86339 0.00035 0.00000 0.01058 0.01059 -0.85280 D21 1.20285 0.00029 0.00000 0.00926 0.00927 1.21212 D22 0.86299 -0.00035 0.00000 -0.01037 -0.01037 0.85262 D23 3.01344 -0.00023 0.00000 -0.00769 -0.00769 3.00574 D24 -1.20351 -0.00029 0.00000 -0.00901 -0.00901 -1.21252 D25 -1.07525 -0.00006 0.00000 -0.00118 -0.00118 -1.07643 D26 1.07520 0.00006 0.00000 0.00149 0.00150 1.07669 D27 3.14144 0.00000 0.00000 0.00018 0.00018 -3.14157 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.013961 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-3.199250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058324 -0.104827 0.035790 2 6 0 -0.005701 -0.009994 1.538993 3 1 0 1.021643 -0.001845 1.909792 4 1 0 -0.536291 0.870023 1.909167 5 1 0 -0.505759 -0.902723 1.942485 6 6 0 -1.425910 0.060079 -0.575783 7 1 0 -1.379341 0.117185 -1.665530 8 1 0 -2.015978 -0.828410 -0.307071 9 1 0 -1.942452 0.939134 -0.184087 10 6 0 0.799522 -1.182431 -0.576086 11 1 0 0.823799 -1.112157 -1.665798 12 1 0 1.818895 -1.161275 -0.184394 13 1 0 0.352610 -2.151061 -0.307831 14 17 0 0.967126 1.732595 -0.592500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507110 0.000000 3 H 2.165367 1.092242 0.000000 4 H 2.165254 1.092238 1.785304 0.000000 5 H 2.114786 1.099922 1.773586 1.773321 0.000000 6 C 1.507153 2.548368 3.488901 2.760870 2.848743 7 H 2.165379 3.488843 4.308342 3.749127 3.849821 8 H 2.115073 2.849381 3.850302 3.160040 2.710495 9 H 2.165212 2.760589 3.749084 2.522653 3.158929 10 C 1.507157 2.548833 2.760925 3.489046 2.850472 11 H 2.165238 3.489057 3.749237 4.308045 3.851141 12 H 2.165297 2.761279 2.522995 3.749142 3.161404 13 H 2.115188 2.850143 3.159840 3.851256 2.712760 14 Cl 2.196000 2.919978 3.045114 3.043457 3.942136 6 7 8 9 10 6 C 0.000000 7 H 1.092235 0.000000 8 H 1.099908 1.773377 0.000000 9 H 1.092236 1.785320 1.773342 0.000000 10 C 2.548800 2.761039 2.850393 3.489000 0.000000 11 H 2.761062 2.522916 3.160852 3.749054 1.092246 12 H 3.489076 3.749258 3.851246 4.308068 1.092241 13 H 2.850276 3.160371 2.712861 3.851225 1.099971 14 Cl 2.919626 3.044150 3.941970 3.043358 2.919887 11 12 13 14 11 H 0.000000 12 H 1.785269 0.000000 13 H 1.773532 1.773388 0.000000 14 Cl 3.043867 3.044100 3.942265 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4451049 2.5934504 2.5931018 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.3459892489 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.058324 -0.104827 0.035790 2 C 2 1.9255 1.100 -0.005701 -0.009994 1.538993 3 H 3 1.4430 1.100 1.021643 -0.001845 1.909792 4 H 4 1.4430 1.100 -0.536291 0.870023 1.909167 5 H 5 1.4430 1.100 -0.505759 -0.902723 1.942485 6 C 6 1.9255 1.100 -1.425910 0.060079 -0.575783 7 H 7 1.4430 1.100 -1.379341 0.117185 -1.665530 8 H 8 1.4430 1.100 -2.015978 -0.828410 -0.307071 9 H 9 1.4430 1.100 -1.942452 0.939134 -0.184087 10 C 10 1.9255 1.100 0.799522 -1.182431 -0.576086 11 H 11 1.4430 1.100 0.823799 -1.112157 -1.665798 12 H 12 1.4430 1.100 1.818895 -1.161275 -0.184394 13 H 13 1.4430 1.100 0.352610 -2.151061 -0.307831 14 Cl 14 1.9735 1.100 0.967126 1.732595 -0.592500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.32D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003105 -0.005549 0.001894 Rot= 1.000000 0.000003 -0.000004 -0.000005 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3783387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1077. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1110 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1104 1084. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -618.053627524 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011135248 0.019953373 -0.006824463 2 6 0.000017767 0.000033836 -0.000002237 3 1 0.000002765 0.000004545 -0.000000769 4 1 0.000001614 0.000007013 -0.000002120 5 1 0.000001424 0.000007481 0.000001327 6 6 0.000008482 0.000028803 -0.000012640 7 1 -0.000002277 -0.000006714 -0.000001405 8 1 -0.000000558 0.000000311 0.000003175 9 1 -0.000001182 0.000000096 -0.000001827 10 6 0.000018030 0.000018127 -0.000009938 11 1 -0.000002800 -0.000009508 0.000000910 12 1 -0.000000755 -0.000005868 0.000002392 13 1 -0.000001997 -0.000001054 0.000008334 14 17 -0.011175760 -0.020030442 0.006839261 ------------------------------------------------------------------- Cartesian Forces: Max 0.020030442 RMS 0.005213534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023935154 RMS 0.002991898 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 12 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-05 DEPred=-3.20D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2587D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.03129 0.05354 Eigenvalues --- 0.05369 0.05390 0.05938 0.05954 0.05956 Eigenvalues --- 0.07673 0.07686 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16051 Eigenvalues --- 0.16516 0.20423 0.20459 0.29731 0.29765 Eigenvalues --- 0.30337 0.34017 0.34058 0.34217 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34397 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63664171D-03 Quartic linear search produced a step of 0.02442. Iteration 1 RMS(Cart)= 0.00014338 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84802 0.00000 -0.00007 0.00006 -0.00001 2.84801 R2 2.84811 0.00000 -0.00007 0.00006 -0.00001 2.84809 R3 2.84811 0.00000 -0.00007 0.00006 -0.00001 2.84810 R4 4.14984 -0.02394 0.00000 0.00000 0.00000 4.14984 R5 2.06404 0.00000 -0.00001 0.00000 -0.00000 2.06404 R6 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06403 R7 2.07855 -0.00000 0.00001 0.00000 0.00001 2.07856 R8 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06402 R9 2.07852 -0.00000 0.00001 -0.00000 0.00001 2.07854 R10 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06402 R11 2.06405 0.00000 -0.00001 0.00000 -0.00000 2.06404 R12 2.06404 0.00000 -0.00001 0.00000 -0.00000 2.06403 R13 2.07864 -0.00000 0.00001 -0.00000 0.00001 2.07865 A1 2.01476 0.00001 0.00011 0.00003 0.00013 2.01490 A2 2.01534 0.00000 0.00011 0.00000 0.00011 2.01545 A3 1.78893 -0.00001 -0.00015 -0.00002 -0.00017 1.78876 A4 2.01525 0.00000 0.00011 0.00002 0.00013 2.01538 A5 1.78859 -0.00001 -0.00015 -0.00003 -0.00018 1.78841 A6 1.78882 -0.00000 -0.00015 -0.00002 -0.00017 1.78865 A7 1.95187 0.00000 0.00002 -0.00001 0.00001 1.95188 A8 1.95171 0.00000 0.00002 -0.00000 0.00002 1.95173 A9 1.87438 -0.00000 -0.00005 0.00004 -0.00001 1.87437 A10 1.91331 -0.00000 0.00003 -0.00001 0.00002 1.91333 A11 1.88508 -0.00000 -0.00001 -0.00001 -0.00002 1.88506 A12 1.88468 -0.00000 -0.00001 -0.00001 -0.00002 1.88466 A13 1.95184 0.00000 0.00002 -0.00001 0.00001 1.95185 A14 1.87473 -0.00000 -0.00005 0.00005 0.00000 1.87473 A15 1.95160 0.00000 0.00002 -0.00000 0.00001 1.95161 A16 1.88479 -0.00000 -0.00001 -0.00002 -0.00003 1.88475 A17 1.91334 -0.00000 0.00003 -0.00000 0.00003 1.91337 A18 1.88473 -0.00000 -0.00001 -0.00002 -0.00002 1.88471 A19 1.95162 0.00000 0.00002 0.00000 0.00002 1.95164 A20 1.95171 0.00000 0.00002 -0.00000 0.00001 1.95172 A21 1.87481 -0.00000 -0.00005 0.00004 -0.00001 1.87481 A22 1.91324 -0.00000 0.00003 -0.00000 0.00003 1.91327 A23 1.88493 0.00000 -0.00001 -0.00001 -0.00002 1.88492 A24 1.88472 -0.00000 -0.00001 -0.00003 -0.00004 1.88468 D1 -3.00683 0.00001 0.00019 0.00005 0.00024 -3.00658 D2 -0.85344 0.00001 0.00026 0.00003 0.00029 -0.85314 D3 1.21117 0.00001 0.00023 0.00005 0.00027 1.21144 D4 0.85151 -0.00001 -0.00025 -0.00002 -0.00028 0.85124 D5 3.00490 -0.00001 -0.00019 -0.00004 -0.00023 3.00468 D6 -1.21368 -0.00001 -0.00022 -0.00003 -0.00025 -1.21392 D7 -1.07791 -0.00000 -0.00003 0.00001 -0.00002 -1.07793 D8 1.07548 0.00000 0.00003 -0.00001 0.00003 1.07550 D9 3.14008 -0.00000 0.00000 0.00001 0.00001 3.14009 D10 3.00626 -0.00001 -0.00019 -0.00013 -0.00032 3.00594 D11 -1.21190 -0.00001 -0.00022 -0.00013 -0.00035 -1.21225 D12 0.85293 -0.00001 -0.00026 -0.00012 -0.00037 0.85256 D13 -0.85204 0.00001 0.00026 -0.00006 0.00019 -0.85185 D14 1.21299 0.00001 0.00022 -0.00006 0.00016 1.21315 D15 -3.00537 0.00001 0.00019 -0.00005 0.00014 -3.00523 D16 1.07715 0.00000 0.00003 -0.00010 -0.00006 1.07708 D17 -3.14101 -0.00000 0.00000 -0.00009 -0.00009 -3.14111 D18 -1.07619 -0.00000 -0.00003 -0.00008 -0.00011 -1.07630 D19 -3.00592 0.00001 0.00019 0.00000 0.00019 -3.00573 D20 -0.85280 0.00001 0.00026 -0.00001 0.00025 -0.85255 D21 1.21212 0.00001 0.00023 -0.00002 0.00021 1.21233 D22 0.85262 -0.00001 -0.00025 -0.00008 -0.00033 0.85229 D23 3.00574 -0.00001 -0.00019 -0.00008 -0.00027 3.00547 D24 -1.21252 -0.00001 -0.00022 -0.00009 -0.00031 -1.21283 D25 -1.07643 -0.00000 -0.00003 -0.00004 -0.00006 -1.07650 D26 1.07669 0.00000 0.00004 -0.00004 -0.00001 1.07668 D27 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14157 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.160063D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5072 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5072 -DE/DX = 0.0 ! ! R4 R(1,14) 2.196 -DE/DX = -0.0239 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0999 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0999 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4375 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.4703 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.4983 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.4654 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.4786 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8338 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8248 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.394 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6243 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0073 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9841 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8321 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.414 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8185 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9902 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6264 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9871 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8197 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8248 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.4189 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.6206 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9987 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.2784 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.8983 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.3949 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.7881 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.1683 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.5385 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7599 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6203 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9135 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.2462 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.4365 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.8692 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -48.8183 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.499 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.1953 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.7159 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9667 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.661 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.2267 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.8619 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.4496 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.8514 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.2162 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -69.4723 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.675 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.6899 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059378 -0.106708 0.036432 2 6 0 -0.006619 -0.011644 1.539609 3 1 0 1.020754 -0.003461 1.910323 4 1 0 -0.537193 0.868410 1.909713 5 1 0 -0.506641 -0.904321 1.943280 6 6 0 -1.426882 0.058437 -0.575245 7 1 0 -1.380214 0.115658 -1.664980 8 1 0 -2.017082 -0.830024 -0.306711 9 1 0 -1.943379 0.937482 -0.183470 10 6 0 0.798620 -1.184133 -0.575529 11 1 0 0.822854 -1.113816 -1.665239 12 1 0 1.817991 -1.162873 -0.183843 13 1 0 0.351862 -2.152852 -0.307313 14 17 0 0.979147 1.754139 -0.599880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507104 0.000000 3 H 2.165366 1.092241 0.000000 4 H 2.165258 1.092236 1.785317 0.000000 5 H 2.114782 1.099929 1.773575 1.773312 0.000000 6 C 1.507146 2.548463 3.488954 2.760908 2.848985 7 H 2.165377 3.488891 4.308320 3.749100 3.850069 8 H 2.115075 2.849668 3.850571 3.160267 2.710981 9 H 2.165214 2.760594 3.749057 2.522607 3.159038 10 C 1.507150 2.548911 2.760940 3.489091 2.850684 11 H 2.165244 3.489106 3.749226 4.308042 3.851344 12 H 2.165299 2.761308 2.522966 3.749131 3.161553 13 H 2.115180 2.850333 3.159937 3.851447 2.713121 14 Cl 2.224000 2.944001 3.064638 3.062982 3.967699 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.099914 1.773361 0.000000 9 H 1.092234 1.785335 1.773329 0.000000 10 C 2.548890 2.761101 2.850585 3.489057 0.000000 11 H 2.761082 2.522917 3.160913 3.749067 1.092245 12 H 3.489125 3.749256 3.851451 4.308062 1.092239 13 H 2.850529 3.160615 2.713259 3.851445 1.099976 14 Cl 2.943634 3.063599 3.967522 3.062921 2.943913 11 12 13 14 11 H 0.000000 12 H 1.785284 0.000000 13 H 1.773525 1.773368 0.000000 14 Cl 3.063426 3.063610 3.967828 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4448126 2.5541676 2.5538374 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.4254575397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.059378 -0.106708 0.036432 2 C 2 1.9255 1.100 -0.006619 -0.011644 1.539609 3 H 3 1.4430 1.100 1.020754 -0.003461 1.910323 4 H 4 1.4430 1.100 -0.537193 0.868410 1.909713 5 H 5 1.4430 1.100 -0.506641 -0.904321 1.943280 6 C 6 1.9255 1.100 -1.426882 0.058437 -0.575245 7 H 7 1.4430 1.100 -1.380214 0.115658 -1.664980 8 H 8 1.4430 1.100 -2.017082 -0.830024 -0.306711 9 H 9 1.4430 1.100 -1.943379 0.937482 -0.183470 10 C 10 1.9255 1.100 0.798620 -1.184133 -0.575529 11 H 11 1.4430 1.100 0.822854 -1.113816 -1.665239 12 H 12 1.4430 1.100 1.817991 -1.162873 -0.183843 13 H 13 1.4430 1.100 0.351862 -2.152852 -0.307313 14 Cl 14 1.9735 1.100 0.979147 1.754139 -0.599880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.36D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006542 0.011729 -0.004016 Rot= 1.000000 0.000002 -0.000001 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3803628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1080. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1111 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1080. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 882 598. Error on total polarization charges = 0.00907 SCF Done: E(RB3LYP) = -618.052325532 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009950539 0.017825275 -0.006095578 2 6 0.000642942 0.001150952 -0.000611871 3 1 -0.000015350 -0.000035951 0.000026662 4 1 -0.000025183 -0.000030213 0.000026243 5 1 -0.000039851 -0.000061316 -0.000219974 6 6 0.000848025 0.001146439 -0.000313237 7 1 -0.000035392 -0.000045507 0.000001292 8 1 0.000186572 -0.000079990 0.000120114 9 1 -0.000037890 -0.000036296 0.000009745 10 6 0.000525392 0.001311075 -0.000308716 11 1 -0.000019530 -0.000058383 0.000005295 12 1 -0.000011115 -0.000055342 0.000012404 13 1 -0.000169763 0.000113099 0.000124828 14 17 -0.011799395 -0.021143842 0.007222794 ------------------------------------------------------------------- Cartesian Forces: Max 0.021143842 RMS 0.005115069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025267696 RMS 0.003167532 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 13 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.03128 0.05354 Eigenvalues --- 0.05369 0.05390 0.05938 0.05954 0.05956 Eigenvalues --- 0.07675 0.07688 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16051 Eigenvalues --- 0.16516 0.20428 0.20464 0.29731 0.29765 Eigenvalues --- 0.30337 0.34017 0.34058 0.34217 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34397 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18081395D-05 EMin= 3.63665281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392999 RMS(Int)= 0.00002198 Iteration 2 RMS(Cart)= 0.00003023 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84801 -0.00069 0.00000 -0.00293 -0.00293 2.84508 R2 2.84809 -0.00069 0.00000 -0.00293 -0.00293 2.84516 R3 2.84810 -0.00069 0.00000 -0.00294 -0.00294 2.84516 R4 4.20275 -0.02527 0.00000 0.00000 0.00000 4.20275 R5 2.06404 -0.00001 0.00000 -0.00023 -0.00023 2.06381 R6 2.06403 -0.00001 0.00000 -0.00023 -0.00023 2.06380 R7 2.07856 -0.00001 0.00000 0.00051 0.00051 2.07908 R8 2.06402 -0.00001 0.00000 -0.00023 -0.00023 2.06379 R9 2.07854 -0.00001 0.00000 0.00049 0.00049 2.07903 R10 2.06402 -0.00001 0.00000 -0.00024 -0.00024 2.06379 R11 2.06404 -0.00001 0.00000 -0.00023 -0.00023 2.06381 R12 2.06403 -0.00001 0.00000 -0.00023 -0.00023 2.06380 R13 2.07865 -0.00000 0.00000 0.00051 0.00051 2.07916 A1 2.01490 0.00013 0.00000 0.00431 0.00424 2.01914 A2 2.01545 0.00013 0.00000 0.00435 0.00428 2.01973 A3 1.78876 -0.00019 0.00000 -0.00615 -0.00613 1.78263 A4 2.01538 0.00013 0.00000 0.00430 0.00423 2.01961 A5 1.78841 -0.00019 0.00000 -0.00620 -0.00618 1.78222 A6 1.78865 -0.00019 0.00000 -0.00612 -0.00610 1.78256 A7 1.95188 0.00010 0.00000 0.00067 0.00067 1.95255 A8 1.95173 0.00010 0.00000 0.00067 0.00066 1.95239 A9 1.87437 -0.00039 0.00000 -0.00196 -0.00196 1.87241 A10 1.91333 -0.00002 0.00000 0.00126 0.00125 1.91458 A11 1.88506 0.00010 0.00000 -0.00038 -0.00038 1.88468 A12 1.88466 0.00010 0.00000 -0.00041 -0.00041 1.88425 A13 1.95185 0.00010 0.00000 0.00070 0.00070 1.95255 A14 1.87473 -0.00039 0.00000 -0.00200 -0.00200 1.87273 A15 1.95161 0.00010 0.00000 0.00069 0.00069 1.95231 A16 1.88475 0.00010 0.00000 -0.00043 -0.00043 1.88433 A17 1.91337 -0.00002 0.00000 0.00128 0.00128 1.91465 A18 1.88471 0.00010 0.00000 -0.00041 -0.00041 1.88429 A19 1.95164 0.00010 0.00000 0.00067 0.00067 1.95231 A20 1.95172 0.00010 0.00000 0.00070 0.00070 1.95242 A21 1.87481 -0.00039 0.00000 -0.00201 -0.00201 1.87280 A22 1.91327 -0.00002 0.00000 0.00126 0.00125 1.91452 A23 1.88492 0.00010 0.00000 -0.00039 -0.00039 1.88452 A24 1.88468 0.00010 0.00000 -0.00038 -0.00038 1.88430 D1 -3.00658 0.00022 0.00000 0.00789 0.00790 -2.99868 D2 -0.85314 0.00035 0.00000 0.01054 0.01054 -0.84260 D3 1.21144 0.00028 0.00000 0.00920 0.00920 1.22065 D4 0.85124 -0.00034 0.00000 -0.01036 -0.01037 0.84087 D5 3.00468 -0.00022 0.00000 -0.00772 -0.00773 2.99695 D6 -1.21392 -0.00028 0.00000 -0.00906 -0.00906 -1.22299 D7 -1.07793 -0.00006 0.00000 -0.00129 -0.00129 -1.07922 D8 1.07550 0.00006 0.00000 0.00135 0.00135 1.07686 D9 3.14009 -0.00000 0.00000 0.00002 0.00002 3.14010 D10 3.00594 -0.00022 0.00000 -0.00781 -0.00782 2.99812 D11 -1.21225 -0.00028 0.00000 -0.00917 -0.00918 -1.22143 D12 0.85256 -0.00035 0.00000 -0.01052 -0.01053 0.84202 D13 -0.85185 0.00034 0.00000 0.01046 0.01047 -0.84138 D14 1.21315 0.00028 0.00000 0.00910 0.00911 1.22226 D15 -3.00523 0.00022 0.00000 0.00775 0.00776 -2.99748 D16 1.07708 0.00006 0.00000 0.00134 0.00134 1.07843 D17 -3.14111 0.00000 0.00000 -0.00002 -0.00002 -3.14113 D18 -1.07630 -0.00006 0.00000 -0.00137 -0.00137 -1.07767 D19 -3.00573 0.00022 0.00000 0.00776 0.00777 -2.99796 D20 -0.85255 0.00034 0.00000 0.01042 0.01043 -0.84212 D21 1.21233 0.00028 0.00000 0.00911 0.00911 1.22145 D22 0.85229 -0.00035 0.00000 -0.01050 -0.01051 0.84178 D23 3.00547 -0.00022 0.00000 -0.00784 -0.00785 2.99762 D24 -1.21283 -0.00029 0.00000 -0.00916 -0.00917 -1.22200 D25 -1.07650 -0.00006 0.00000 -0.00133 -0.00133 -1.07783 D26 1.07668 0.00006 0.00000 0.00133 0.00133 1.07801 D27 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.013822 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-3.095682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063432 -0.114022 0.038940 2 6 0 -0.006263 -0.011006 1.539875 3 1 0 1.021825 -0.002060 1.908221 4 1 0 -0.536695 0.869993 1.907568 5 1 0 -0.505546 -0.902446 1.947911 6 6 0 -1.426928 0.059115 -0.575647 7 1 0 -1.377778 0.116938 -1.665118 8 1 0 -2.020833 -0.827881 -0.309379 9 1 0 -1.941139 0.938994 -0.183086 10 6 0 0.799218 -1.183876 -0.575931 11 1 0 0.822610 -1.111127 -1.665377 12 1 0 1.818130 -1.160219 -0.183531 13 1 0 0.355635 -2.154965 -0.309924 14 17 0 0.975037 1.746855 -0.597374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505552 0.000000 3 H 2.164377 1.092119 0.000000 4 H 2.164263 1.092114 1.785906 0.000000 5 H 2.112166 1.100201 1.773452 1.773171 0.000000 6 C 1.505595 2.549244 3.488515 2.759782 2.853400 7 H 2.164408 3.488467 4.305927 3.746811 3.854077 8 H 2.112425 2.854035 3.854542 3.162324 2.719745 9 H 2.164237 2.759500 3.746772 2.519535 3.161167 10 C 1.505596 2.549718 2.759937 3.488669 2.855064 11 H 2.164251 3.488687 3.747041 4.305633 3.855307 12 H 2.164323 2.760296 2.520091 3.746953 3.163694 13 H 2.112528 2.854697 3.162116 3.855372 2.721811 14 Cl 2.224000 2.936130 3.055961 3.054334 3.960984 6 7 8 9 10 6 C 0.000000 7 H 1.092110 0.000000 8 H 1.100174 1.773197 0.000000 9 H 1.092110 1.785936 1.773174 0.000000 10 C 2.549658 2.760029 2.854903 3.488619 0.000000 11 H 2.759963 2.519891 3.162930 3.746797 1.092122 12 H 3.488686 3.747006 3.855375 4.305670 1.092116 13 H 2.854871 3.162723 2.721902 3.855365 1.100246 14 Cl 2.935708 3.054906 3.960738 3.054236 2.936078 11 12 13 14 11 H 0.000000 12 H 1.785871 0.000000 13 H 1.773391 1.773242 0.000000 14 Cl 3.054820 3.055021 3.961122 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4423986 2.5651047 2.5647660 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.6672221021 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.063432 -0.114022 0.038940 2 C 2 1.9255 1.100 -0.006263 -0.011006 1.539875 3 H 3 1.4430 1.100 1.021825 -0.002060 1.908221 4 H 4 1.4430 1.100 -0.536695 0.869993 1.907568 5 H 5 1.4430 1.100 -0.505546 -0.902446 1.947911 6 C 6 1.9255 1.100 -1.426928 0.059115 -0.575647 7 H 7 1.4430 1.100 -1.377778 0.116938 -1.665118 8 H 8 1.4430 1.100 -2.020833 -0.827881 -0.309379 9 H 9 1.4430 1.100 -1.941139 0.938994 -0.183086 10 C 10 1.9255 1.100 0.799218 -1.183876 -0.575931 11 H 11 1.4430 1.100 0.822610 -1.111127 -1.665377 12 H 12 1.4430 1.100 1.818130 -1.160219 -0.183531 13 H 13 1.4430 1.100 0.355635 -2.154965 -0.309924 14 Cl 14 1.9735 1.100 0.975037 1.746855 -0.597374 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.37D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003074 -0.005493 0.001886 Rot= 1.000000 -0.000002 -0.000000 -0.000004 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3810387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 792 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 884 617. Error on total polarization charges = 0.00906 SCF Done: E(RB3LYP) = -618.052357104 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011220214 0.020107851 -0.006877939 2 6 0.000016058 0.000031453 -0.000002014 3 1 0.000001862 0.000002886 -0.000000047 4 1 0.000001220 0.000006063 -0.000001690 5 1 -0.000000067 0.000006863 0.000001004 6 6 0.000009449 0.000029031 -0.000012563 7 1 -0.000000454 -0.000004431 -0.000002193 8 1 -0.000000978 0.000001356 0.000001922 9 1 -0.000000077 0.000001480 -0.000002289 10 6 0.000016812 0.000017456 -0.000009465 11 1 -0.000002377 -0.000009211 0.000001199 12 1 -0.000000867 -0.000006411 0.000002968 13 1 -0.000002711 -0.000001453 0.000007641 14 17 -0.011258084 -0.020182934 0.006893464 ------------------------------------------------------------------- Cartesian Forces: Max 0.020182934 RMS 0.005253442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024116696 RMS 0.003014590 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 13 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.16D-05 DEPred=-3.10D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D-01 1.2550D-01 Trust test= 1.02D+00 RLast= 4.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.03050 0.05344 Eigenvalues --- 0.05359 0.05380 0.05950 0.05966 0.05968 Eigenvalues --- 0.07721 0.07735 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16051 Eigenvalues --- 0.16525 0.20592 0.20631 0.29736 0.29765 Eigenvalues --- 0.30389 0.34017 0.34058 0.34219 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34397 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63699688D-03 Quartic linear search produced a step of 0.02431. Iteration 1 RMS(Cart)= 0.00014861 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84508 0.00000 -0.00007 0.00006 -0.00001 2.84507 R2 2.84516 0.00000 -0.00007 0.00006 -0.00002 2.84515 R3 2.84516 0.00000 -0.00007 0.00006 -0.00001 2.84515 R4 4.20275 -0.02412 0.00000 0.00000 0.00000 4.20275 R5 2.06381 0.00000 -0.00001 0.00000 -0.00000 2.06380 R6 2.06380 0.00000 -0.00001 0.00000 -0.00000 2.06379 R7 2.07908 -0.00000 0.00001 -0.00000 0.00001 2.07909 R8 2.06379 0.00000 -0.00001 0.00000 -0.00000 2.06379 R9 2.07903 0.00000 0.00001 0.00000 0.00001 2.07904 R10 2.06379 0.00000 -0.00001 0.00000 -0.00000 2.06379 R11 2.06381 0.00000 -0.00001 0.00000 -0.00000 2.06381 R12 2.06380 0.00000 -0.00001 0.00000 -0.00000 2.06380 R13 2.07916 -0.00000 0.00001 -0.00000 0.00001 2.07917 A1 2.01914 0.00001 0.00010 0.00003 0.00013 2.01926 A2 2.01973 0.00000 0.00010 0.00000 0.00010 2.01983 A3 1.78263 -0.00001 -0.00015 -0.00002 -0.00017 1.78246 A4 2.01961 0.00000 0.00010 0.00002 0.00012 2.01973 A5 1.78222 -0.00001 -0.00015 -0.00003 -0.00018 1.78204 A6 1.78256 -0.00000 -0.00015 -0.00002 -0.00017 1.78239 A7 1.95255 0.00000 0.00002 -0.00001 0.00000 1.95255 A8 1.95239 0.00000 0.00002 -0.00000 0.00002 1.95241 A9 1.87241 -0.00000 -0.00005 0.00005 -0.00000 1.87241 A10 1.91458 -0.00000 0.00003 -0.00001 0.00002 1.91461 A11 1.88468 -0.00000 -0.00001 -0.00001 -0.00002 1.88466 A12 1.88425 -0.00000 -0.00001 -0.00001 -0.00002 1.88423 A13 1.95255 0.00000 0.00002 -0.00001 0.00000 1.95255 A14 1.87273 -0.00000 -0.00005 0.00006 0.00001 1.87274 A15 1.95231 0.00000 0.00002 -0.00001 0.00001 1.95232 A16 1.88433 -0.00000 -0.00001 -0.00002 -0.00003 1.88430 A17 1.91465 -0.00000 0.00003 -0.00000 0.00003 1.91467 A18 1.88429 -0.00000 -0.00001 -0.00001 -0.00002 1.88427 A19 1.95231 0.00000 0.00002 0.00000 0.00002 1.95233 A20 1.95242 0.00000 0.00002 -0.00001 0.00001 1.95243 A21 1.87280 -0.00000 -0.00005 0.00004 -0.00000 1.87280 A22 1.91452 -0.00000 0.00003 -0.00000 0.00003 1.91455 A23 1.88452 -0.00000 -0.00001 -0.00001 -0.00002 1.88451 A24 1.88430 -0.00000 -0.00001 -0.00003 -0.00004 1.88426 D1 -2.99868 0.00001 0.00019 0.00006 0.00025 -2.99843 D2 -0.84260 0.00001 0.00026 0.00004 0.00029 -0.84231 D3 1.22065 0.00001 0.00022 0.00005 0.00027 1.22092 D4 0.84087 -0.00001 -0.00025 -0.00002 -0.00027 0.84060 D5 2.99695 -0.00001 -0.00019 -0.00004 -0.00023 2.99672 D6 -1.22299 -0.00001 -0.00022 -0.00002 -0.00024 -1.22323 D7 -1.07922 -0.00000 -0.00003 0.00002 -0.00002 -1.07924 D8 1.07686 0.00000 0.00003 -0.00000 0.00003 1.07689 D9 3.14010 0.00000 0.00000 0.00001 0.00001 3.14012 D10 2.99812 -0.00001 -0.00019 -0.00014 -0.00034 2.99779 D11 -1.22143 -0.00001 -0.00022 -0.00014 -0.00036 -1.22179 D12 0.84202 -0.00001 -0.00026 -0.00012 -0.00038 0.84164 D13 -0.84138 0.00001 0.00025 -0.00008 0.00018 -0.84120 D14 1.22226 0.00001 0.00022 -0.00007 0.00015 1.22241 D15 -2.99748 0.00001 0.00019 -0.00006 0.00013 -2.99735 D16 1.07843 0.00000 0.00003 -0.00011 -0.00008 1.07835 D17 -3.14113 -0.00000 -0.00000 -0.00010 -0.00010 -3.14123 D18 -1.07767 -0.00000 -0.00003 -0.00009 -0.00012 -1.07780 D19 -2.99796 0.00001 0.00019 -0.00005 0.00014 -2.99782 D20 -0.84212 0.00001 0.00025 -0.00006 0.00019 -0.84193 D21 1.22145 0.00001 0.00022 -0.00007 0.00015 1.22160 D22 0.84178 -0.00001 -0.00026 -0.00013 -0.00038 0.84140 D23 2.99762 -0.00001 -0.00019 -0.00014 -0.00033 2.99729 D24 -1.22200 -0.00001 -0.00022 -0.00015 -0.00037 -1.22237 D25 -1.07783 -0.00000 -0.00003 -0.00009 -0.00012 -1.07795 D26 1.07801 0.00000 0.00003 -0.00010 -0.00007 1.07795 D27 3.14158 -0.00000 0.00000 -0.00011 -0.00011 3.14147 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.091178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5056 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5056 -DE/DX = 0.0 ! ! R4 R(1,14) 2.224 -DE/DX = -0.0241 ! ! R5 R(2,3) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0921 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.688 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.7219 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.1371 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.7149 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.1139 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.133 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8728 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8638 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.2813 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6976 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9841 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9595 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8728 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.2998 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8589 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9641 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7013 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9621 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8593 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8655 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.3035 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.694 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9752 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9624 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.8117 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.2774 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.9378 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.1783 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.7126 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.0721 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.8348 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6995 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9148 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.7799 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.9827 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.2444 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -48.2073 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.0301 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.7428 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.7893 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9733 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.7462 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.7706 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.25 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.9837 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.2303 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.7509 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.0155 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7551 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7656 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064486 -0.115901 0.039580 2 6 0 -0.007187 -0.012662 1.540490 3 1 0 1.020931 -0.003682 1.908750 4 1 0 -0.537603 0.868373 1.908114 5 1 0 -0.506432 -0.904049 1.948703 6 6 0 -1.427896 0.057477 -0.575112 7 1 0 -1.378639 0.115431 -1.664570 8 1 0 -2.021934 -0.829494 -0.309035 9 1 0 -1.942063 0.937342 -0.182464 10 6 0 0.798312 -1.185579 -0.575372 11 1 0 0.821622 -1.112820 -1.664818 12 1 0 1.817235 -1.161785 -0.183014 13 1 0 0.354913 -2.156758 -0.309359 14 17 0 0.987065 1.768400 -0.604746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505547 0.000000 3 H 2.164375 1.092118 0.000000 4 H 2.164267 1.092113 1.785919 0.000000 5 H 2.112166 1.100207 1.773442 1.773160 0.000000 6 C 1.505587 2.549334 3.488562 2.759816 2.853642 7 H 2.164403 3.488509 4.305895 3.746776 3.854326 8 H 2.112428 2.854324 3.854810 3.162553 2.720237 9 H 2.164236 2.759496 3.746736 2.519480 3.161270 10 C 1.505589 2.549791 2.759946 3.488709 2.855271 11 H 2.164257 3.488735 3.747039 4.305631 3.855496 12 H 2.164323 2.760338 2.520075 3.746947 3.163870 13 H 2.112522 2.854856 3.162171 3.855539 2.722139 14 Cl 2.252000 2.960195 3.075562 3.073943 3.986555 6 7 8 9 10 6 C 0.000000 7 H 1.092109 0.000000 8 H 1.100180 1.773185 0.000000 9 H 1.092109 1.785951 1.773163 0.000000 10 C 2.549743 2.760089 2.855087 3.488671 0.000000 11 H 2.759961 2.519870 3.162947 3.746797 1.092122 12 H 3.488726 3.746985 3.855582 4.305653 1.092115 13 H 2.855148 3.163011 2.722321 3.855600 1.100252 14 Cl 2.959758 3.074425 3.986298 3.073885 2.960149 11 12 13 14 11 H 0.000000 12 H 1.785885 0.000000 13 H 1.773384 1.773222 0.000000 14 Cl 3.074500 3.074576 3.986694 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4421219 2.5263599 2.5260399 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.7593756812 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.064486 -0.115901 0.039580 2 C 2 1.9255 1.100 -0.007187 -0.012662 1.540490 3 H 3 1.4430 1.100 1.020931 -0.003682 1.908750 4 H 4 1.4430 1.100 -0.537603 0.868373 1.908114 5 H 5 1.4430 1.100 -0.506432 -0.904049 1.948703 6 C 6 1.9255 1.100 -1.427896 0.057477 -0.575112 7 H 7 1.4430 1.100 -1.378639 0.115431 -1.664570 8 H 8 1.4430 1.100 -2.021934 -0.829494 -0.309035 9 H 9 1.4430 1.100 -1.942063 0.937342 -0.182464 10 C 10 1.9255 1.100 0.798312 -1.185579 -0.575372 11 H 11 1.4430 1.100 0.821622 -1.112820 -1.664818 12 H 12 1.4430 1.100 1.817235 -1.161785 -0.183014 13 H 13 1.4430 1.100 0.354913 -2.156758 -0.309359 14 Cl 14 1.9735 1.100 0.987065 1.768400 -0.604746 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.41D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006544 0.011730 -0.004013 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3817152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 810 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 751 78. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -618.051050468 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009994147 0.017906240 -0.006124436 2 6 0.000624653 0.001118957 -0.000609125 3 1 -0.000014026 -0.000038418 0.000027572 4 1 -0.000026847 -0.000027730 0.000025680 5 1 -0.000041033 -0.000061558 -0.000213341 6 6 0.000839288 0.001115941 -0.000300945 7 1 -0.000032519 -0.000042957 -0.000001025 8 1 0.000180424 -0.000077439 0.000115516 9 1 -0.000036926 -0.000032661 0.000010150 10 6 0.000503513 0.001285175 -0.000294300 11 1 -0.000019943 -0.000057464 0.000003220 12 1 -0.000009683 -0.000055022 0.000014872 13 1 -0.000166495 0.000108258 0.000121033 14 17 -0.011794552 -0.021141324 0.007225130 ------------------------------------------------------------------- Cartesian Forces: Max 0.021141324 RMS 0.005123508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025263996 RMS 0.003166605 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 14 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.03049 0.05343 Eigenvalues --- 0.05359 0.05380 0.05950 0.05966 0.05968 Eigenvalues --- 0.07722 0.07736 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16051 Eigenvalues --- 0.16525 0.20597 0.20635 0.29736 0.29765 Eigenvalues --- 0.30389 0.34017 0.34058 0.34219 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34397 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.95687445D-05 EMin= 3.63700809D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388791 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00002939 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001516 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84507 -0.00068 0.00000 -0.00287 -0.00287 2.84221 R2 2.84515 -0.00068 0.00000 -0.00287 -0.00287 2.84228 R3 2.84515 -0.00067 0.00000 -0.00287 -0.00287 2.84228 R4 4.25566 -0.02526 0.00000 0.00000 -0.00000 4.25566 R5 2.06380 -0.00000 0.00000 -0.00022 -0.00022 2.06358 R6 2.06379 -0.00000 0.00000 -0.00022 -0.00022 2.06357 R7 2.07909 -0.00001 0.00000 0.00051 0.00051 2.07960 R8 2.06379 -0.00000 0.00000 -0.00022 -0.00022 2.06356 R9 2.07904 -0.00001 0.00000 0.00049 0.00049 2.07953 R10 2.06379 -0.00001 0.00000 -0.00023 -0.00023 2.06356 R11 2.06381 -0.00000 0.00000 -0.00022 -0.00022 2.06359 R12 2.06380 -0.00000 0.00000 -0.00022 -0.00022 2.06357 R13 2.07917 -0.00000 0.00000 0.00050 0.00050 2.07968 A1 2.01926 0.00013 0.00000 0.00416 0.00410 2.02336 A2 2.01983 0.00013 0.00000 0.00418 0.00411 2.02395 A3 1.78246 -0.00019 0.00000 -0.00610 -0.00608 1.77638 A4 2.01973 0.00013 0.00000 0.00414 0.00408 2.02381 A5 1.78204 -0.00019 0.00000 -0.00613 -0.00611 1.77593 A6 1.78239 -0.00018 0.00000 -0.00604 -0.00602 1.77637 A7 1.95255 0.00009 0.00000 0.00065 0.00065 1.95321 A8 1.95241 0.00009 0.00000 0.00065 0.00065 1.95305 A9 1.87241 -0.00037 0.00000 -0.00190 -0.00190 1.87051 A10 1.91461 -0.00002 0.00000 0.00125 0.00125 1.91585 A11 1.88466 0.00010 0.00000 -0.00039 -0.00039 1.88426 A12 1.88423 0.00010 0.00000 -0.00041 -0.00041 1.88382 A13 1.95255 0.00010 0.00000 0.00068 0.00068 1.95324 A14 1.87274 -0.00038 0.00000 -0.00195 -0.00195 1.87079 A15 1.95232 0.00010 0.00000 0.00068 0.00068 1.95300 A16 1.88430 0.00010 0.00000 -0.00044 -0.00044 1.88387 A17 1.91467 -0.00002 0.00000 0.00127 0.00127 1.91595 A18 1.88427 0.00010 0.00000 -0.00042 -0.00042 1.88385 A19 1.95233 0.00009 0.00000 0.00066 0.00066 1.95299 A20 1.95243 0.00010 0.00000 0.00068 0.00068 1.95311 A21 1.87280 -0.00037 0.00000 -0.00196 -0.00196 1.87084 A22 1.91455 -0.00002 0.00000 0.00125 0.00125 1.91580 A23 1.88451 0.00010 0.00000 -0.00040 -0.00040 1.88411 A24 1.88426 0.00010 0.00000 -0.00040 -0.00040 1.88387 D1 -2.99843 0.00022 0.00000 0.00787 0.00787 -2.99056 D2 -0.84231 0.00034 0.00000 0.01048 0.01048 -0.83182 D3 1.22092 0.00028 0.00000 0.00916 0.00917 1.23009 D4 0.84060 -0.00033 0.00000 -0.01034 -0.01034 0.83026 D5 2.99672 -0.00021 0.00000 -0.00773 -0.00773 2.98899 D6 -1.22323 -0.00027 0.00000 -0.00904 -0.00905 -1.23228 D7 -1.07924 -0.00006 0.00000 -0.00129 -0.00129 -1.08053 D8 1.07689 0.00006 0.00000 0.00132 0.00132 1.07821 D9 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D10 2.99779 -0.00022 0.00000 -0.00789 -0.00789 2.98990 D11 -1.22179 -0.00028 0.00000 -0.00924 -0.00925 -1.23104 D12 0.84164 -0.00034 0.00000 -0.01058 -0.01058 0.83106 D13 -0.84120 0.00033 0.00000 0.01033 0.01034 -0.83086 D14 1.22241 0.00027 0.00000 0.00898 0.00898 1.23139 D15 -2.99735 0.00021 0.00000 0.00764 0.00765 -2.98970 D16 1.07835 0.00006 0.00000 0.00125 0.00125 1.07960 D17 -3.14123 0.00000 0.00000 -0.00010 -0.00010 -3.14133 D18 -1.07780 -0.00006 0.00000 -0.00144 -0.00144 -1.07924 D19 -2.99782 0.00021 0.00000 0.00763 0.00764 -2.99019 D20 -0.84193 0.00033 0.00000 0.01028 0.01029 -0.83164 D21 1.22160 0.00027 0.00000 0.00896 0.00897 1.23057 D22 0.84140 -0.00034 0.00000 -0.01059 -0.01059 0.83080 D23 2.99729 -0.00022 0.00000 -0.00794 -0.00794 2.98935 D24 -1.22237 -0.00028 0.00000 -0.00926 -0.00926 -1.23163 D25 -1.07795 -0.00006 0.00000 -0.00145 -0.00145 -1.07940 D26 1.07795 0.00006 0.00000 0.00120 0.00120 1.07914 D27 3.14147 -0.00000 0.00000 -0.00012 -0.00012 3.14135 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.013655 0.001800 NO RMS Displacement 0.003883 0.001200 NO Predicted change in Energy=-2.983461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068497 -0.123127 0.042054 2 6 0 -0.006844 -0.012046 1.540709 3 1 0 1.021984 -0.002346 1.906614 4 1 0 -0.537105 0.869931 1.905942 5 1 0 -0.505357 -0.902175 1.953271 6 6 0 -1.427904 0.058144 -0.575503 7 1 0 -1.376165 0.116773 -1.664690 8 1 0 -2.025600 -0.827391 -0.311775 9 1 0 -1.939847 0.938777 -0.182005 10 6 0 0.798865 -1.185310 -0.575740 11 1 0 0.821250 -1.110235 -1.664931 12 1 0 1.817351 -1.159080 -0.182734 13 1 0 0.358696 -2.158830 -0.311823 14 17 0 0.983012 1.761208 -0.602242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504030 0.000000 3 H 2.163405 1.092002 0.000000 4 H 2.163293 1.091996 1.786512 0.000000 5 H 2.109624 1.100478 1.773313 1.773022 0.000000 6 C 1.504069 2.550037 3.488053 2.758640 2.857971 7 H 2.163452 3.488011 4.303431 3.744421 3.858264 8 H 2.109842 2.858646 3.858719 3.164615 2.728949 9 H 2.163283 2.758316 3.744394 2.516336 3.163269 10 C 1.504068 2.550505 2.758853 3.488206 2.859555 11 H 2.163292 3.488250 3.744816 4.303176 3.859347 12 H 2.163366 2.759281 2.517145 3.744719 3.165990 13 H 2.109931 2.859051 3.164148 3.859318 2.730644 14 Cl 2.252000 2.952368 3.066920 3.065308 3.979886 6 7 8 9 10 6 C 0.000000 7 H 1.091990 0.000000 8 H 1.100438 1.773017 0.000000 9 H 1.091990 1.786556 1.773005 0.000000 10 C 2.550427 2.758984 2.859263 3.488168 0.000000 11 H 2.758742 2.516781 3.164741 3.744486 1.092005 12 H 3.488207 3.744669 3.859396 4.303202 1.091996 13 H 2.859447 3.165179 2.730859 3.859446 1.100518 14 Cl 2.951890 3.065726 3.979567 3.065304 2.952386 11 12 13 14 11 H 0.000000 12 H 1.786480 0.000000 13 H 1.773248 1.773087 0.000000 14 Cl 3.066050 3.065973 3.980051 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4399616 2.5370260 2.5367058 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.9979794263 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.068497 -0.123127 0.042054 2 C 2 1.9255 1.100 -0.006844 -0.012046 1.540709 3 H 3 1.4430 1.100 1.021984 -0.002346 1.906614 4 H 4 1.4430 1.100 -0.537105 0.869931 1.905942 5 H 5 1.4430 1.100 -0.505357 -0.902175 1.953271 6 C 6 1.9255 1.100 -1.427904 0.058144 -0.575503 7 H 7 1.4430 1.100 -1.376165 0.116773 -1.664690 8 H 8 1.4430 1.100 -2.025600 -0.827391 -0.311775 9 H 9 1.4430 1.100 -1.939847 0.938777 -0.182005 10 C 10 1.9255 1.100 0.798865 -1.185310 -0.575740 11 H 11 1.4430 1.100 0.821250 -1.110235 -1.664931 12 H 12 1.4430 1.100 1.817351 -1.159080 -0.182734 13 H 13 1.4430 1.100 0.358696 -2.158830 -0.311823 14 Cl 14 1.9735 1.100 0.983012 1.761208 -0.602242 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.41D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003039 -0.005425 0.001872 Rot= 1.000000 -0.000004 0.000002 -0.000003 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3837483. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 848 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1129 1087. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -618.051080889 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011239419 0.020143758 -0.006889413 2 6 0.000014502 0.000029253 -0.000001726 3 1 0.000000521 0.000000768 0.000001073 4 1 0.000000547 0.000005092 -0.000001329 5 1 -0.000001906 0.000006054 0.000000516 6 6 0.000009873 0.000028891 -0.000012826 7 1 0.000000866 -0.000002863 -0.000002568 8 1 -0.000001361 0.000002662 -0.000000312 9 1 0.000001136 0.000003309 -0.000003110 10 6 0.000015891 0.000016675 -0.000008900 11 1 -0.000001463 -0.000008553 0.000001512 12 1 -0.000001048 -0.000007164 0.000003689 13 1 -0.000003384 -0.000001738 0.000006670 14 17 -0.011273592 -0.020216145 0.006906724 ------------------------------------------------------------------- Cartesian Forces: Max 0.020216145 RMS 0.005262291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024155520 RMS 0.003019443 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 14 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-05 DEPred=-2.98D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 5.0454D-01 1.2489D-01 Trust test= 1.02D+00 RLast= 4.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02973 0.05333 Eigenvalues --- 0.05348 0.05370 0.05962 0.05978 0.05980 Eigenvalues --- 0.07768 0.07782 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16050 Eigenvalues --- 0.16536 0.20762 0.20802 0.29741 0.29765 Eigenvalues --- 0.30445 0.34017 0.34058 0.34222 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34398 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63725200D-03 Quartic linear search produced a step of 0.02400. Iteration 1 RMS(Cart)= 0.00014578 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 0.00000 -0.00007 0.00006 -0.00001 2.84220 R2 2.84228 0.00000 -0.00007 0.00006 -0.00001 2.84227 R3 2.84228 0.00000 -0.00007 0.00006 -0.00001 2.84226 R4 4.25566 -0.02416 -0.00000 0.00000 0.00000 4.25566 R5 2.06358 0.00000 -0.00001 0.00000 -0.00000 2.06358 R6 2.06357 0.00000 -0.00001 0.00000 -0.00000 2.06357 R7 2.07960 -0.00000 0.00001 -0.00000 0.00001 2.07961 R8 2.06356 0.00000 -0.00001 0.00000 -0.00000 2.06356 R9 2.07953 0.00000 0.00001 0.00000 0.00001 2.07954 R10 2.06356 0.00000 -0.00001 0.00000 -0.00000 2.06356 R11 2.06359 0.00000 -0.00001 0.00000 -0.00000 2.06359 R12 2.06357 0.00000 -0.00001 0.00000 -0.00000 2.06357 R13 2.07968 -0.00000 0.00001 -0.00000 0.00001 2.07969 A1 2.02336 0.00001 0.00010 0.00002 0.00012 2.02348 A2 2.02395 0.00000 0.00010 0.00000 0.00010 2.02405 A3 1.77638 -0.00001 -0.00015 -0.00002 -0.00017 1.77621 A4 2.02381 0.00000 0.00010 0.00002 0.00012 2.02392 A5 1.77593 -0.00001 -0.00015 -0.00003 -0.00017 1.77576 A6 1.77637 -0.00000 -0.00014 -0.00002 -0.00017 1.77621 A7 1.95321 0.00000 0.00002 -0.00001 0.00000 1.95321 A8 1.95305 0.00000 0.00002 -0.00000 0.00001 1.95307 A9 1.87051 -0.00000 -0.00005 0.00005 0.00000 1.87051 A10 1.91585 -0.00000 0.00003 -0.00001 0.00002 1.91588 A11 1.88426 -0.00000 -0.00001 -0.00001 -0.00002 1.88424 A12 1.88382 -0.00000 -0.00001 -0.00001 -0.00002 1.88379 A13 1.95324 0.00000 0.00002 -0.00001 0.00000 1.95324 A14 1.87079 -0.00000 -0.00005 0.00006 0.00001 1.87080 A15 1.95300 0.00000 0.00002 -0.00001 0.00001 1.95301 A16 1.88387 -0.00000 -0.00001 -0.00002 -0.00003 1.88384 A17 1.91595 -0.00000 0.00003 -0.00001 0.00003 1.91597 A18 1.88385 -0.00000 -0.00001 -0.00001 -0.00002 1.88383 A19 1.95299 0.00000 0.00002 -0.00000 0.00002 1.95301 A20 1.95311 0.00000 0.00002 -0.00001 0.00001 1.95312 A21 1.87084 -0.00000 -0.00005 0.00005 -0.00000 1.87083 A22 1.91580 -0.00000 0.00003 -0.00001 0.00002 1.91582 A23 1.88411 -0.00000 -0.00001 -0.00001 -0.00002 1.88409 A24 1.88387 -0.00000 -0.00001 -0.00002 -0.00003 1.88383 D1 -2.99056 0.00001 0.00019 0.00004 0.00023 -2.99033 D2 -0.83182 0.00001 0.00025 0.00002 0.00027 -0.83155 D3 1.23009 0.00001 0.00022 0.00004 0.00026 1.23034 D4 0.83026 -0.00001 -0.00025 -0.00003 -0.00028 0.82997 D5 2.98899 -0.00001 -0.00019 -0.00005 -0.00024 2.98875 D6 -1.23228 -0.00001 -0.00022 -0.00004 -0.00026 -1.23254 D7 -1.08053 -0.00000 -0.00003 0.00001 -0.00002 -1.08055 D8 1.07821 0.00000 0.00003 -0.00001 0.00002 1.07823 D9 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D10 2.98990 -0.00001 -0.00019 -0.00011 -0.00030 2.98960 D11 -1.23104 -0.00001 -0.00022 -0.00010 -0.00033 -1.23136 D12 0.83106 -0.00001 -0.00025 -0.00009 -0.00034 0.83072 D13 -0.83086 0.00001 0.00025 -0.00004 0.00021 -0.83066 D14 1.23139 0.00001 0.00022 -0.00004 0.00018 1.23157 D15 -2.98970 0.00001 0.00018 -0.00002 0.00016 -2.98954 D16 1.07960 0.00000 0.00003 -0.00007 -0.00004 1.07956 D17 -3.14133 -0.00000 -0.00000 -0.00007 -0.00007 -3.14140 D18 -1.07924 -0.00000 -0.00003 -0.00005 -0.00009 -1.07932 D19 -2.99019 0.00001 0.00018 -0.00006 0.00012 -2.99007 D20 -0.83164 0.00001 0.00025 -0.00008 0.00017 -0.83147 D21 1.23057 0.00001 0.00022 -0.00008 0.00013 1.23070 D22 0.83080 -0.00001 -0.00025 -0.00014 -0.00039 0.83041 D23 2.98935 -0.00001 -0.00019 -0.00015 -0.00035 2.98900 D24 -1.23163 -0.00001 -0.00022 -0.00016 -0.00038 -1.23201 D25 -1.07940 -0.00000 -0.00003 -0.00010 -0.00014 -1.07954 D26 1.07914 0.00000 0.00003 -0.00012 -0.00009 1.07905 D27 3.14135 -0.00000 -0.00000 -0.00012 -0.00013 3.14122 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.977815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5041 -DE/DX = 0.0 ! ! R4 R(1,14) 2.252 -DE/DX = -0.0242 ! ! R5 R(2,3) 1.092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.092 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1005 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R10 R(6,9) 1.092 -DE/DX = 0.0 ! ! R11 R(10,11) 1.092 -DE/DX = 0.0 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9299 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.9635 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.7791 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.9556 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.7534 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.7787 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9104 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9017 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.1723 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.7703 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9602 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9348 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9121 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.1886 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8984 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9376 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7757 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9366 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8983 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9049 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.191 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7672 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9513 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.3464 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.66 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.4789 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 47.5701 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.2565 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.6046 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9096 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.7767 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9156 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.3084 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -70.5332 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 47.6162 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.6049 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.5534 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.2972 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.8566 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9851 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.8357 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.3251 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.6496 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.5062 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 47.6015 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.277 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.5672 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.8451 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8304 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069550 -0.125002 0.042693 2 6 0 -0.007771 -0.013708 1.541322 3 1 0 1.021085 -0.003989 1.907146 4 1 0 -0.538006 0.868310 1.906490 5 1 0 -0.506258 -0.903779 1.954056 6 6 0 -1.428871 0.056505 -0.574967 7 1 0 -1.377030 0.115233 -1.664142 8 1 0 -2.026708 -0.828994 -0.311407 9 1 0 -1.940760 0.937140 -0.181405 10 6 0 0.797960 -1.187008 -0.575183 11 1 0 0.820251 -1.111929 -1.664374 12 1 0 1.816462 -1.160626 -0.182232 13 1 0 0.357989 -2.160618 -0.311248 14 17 0 0.995047 1.782757 -0.609603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504025 0.000000 3 H 2.163403 1.092001 0.000000 4 H 2.163297 1.091994 1.786524 0.000000 5 H 2.109625 1.100484 1.773302 1.773011 0.000000 6 C 1.504062 2.550124 3.488098 2.758676 2.858202 7 H 2.163448 3.488051 4.303402 3.744396 3.858496 8 H 2.109849 2.858917 3.858971 3.164829 2.729411 9 H 2.163282 2.758323 3.744368 2.516299 3.163380 10 C 1.504062 2.550574 2.758854 3.488242 2.859765 11 H 2.163297 3.488295 3.744813 4.303171 3.859533 12 H 2.163365 2.759327 2.517129 3.744711 3.166185 13 H 2.109929 2.859199 3.164178 3.859478 2.730965 14 Cl 2.280000 2.976476 3.086611 3.084994 4.005464 6 7 8 9 10 6 C 0.000000 7 H 1.091989 0.000000 8 H 1.100445 1.773002 0.000000 9 H 1.091989 1.786570 1.772996 0.000000 10 C 2.550510 2.759030 2.859458 3.488216 0.000000 11 H 2.758731 2.516738 3.164767 3.744471 1.092004 12 H 3.488242 3.744632 3.859614 4.303178 1.091995 13 H 2.859729 3.165456 2.731301 3.859690 1.100524 14 Cl 2.975991 3.085359 4.005143 3.085025 2.976496 11 12 13 14 11 H 0.000000 12 H 1.786492 0.000000 13 H 1.773241 1.773069 0.000000 14 Cl 3.085823 3.085591 4.005629 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4396950 2.4988108 2.4985089 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.1023757365 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.069550 -0.125002 0.042693 2 C 2 1.9255 1.100 -0.007771 -0.013708 1.541322 3 H 3 1.4430 1.100 1.021085 -0.003989 1.907146 4 H 4 1.4430 1.100 -0.538006 0.868310 1.906490 5 H 5 1.4430 1.100 -0.506258 -0.903779 1.954056 6 C 6 1.9255 1.100 -1.428871 0.056505 -0.574967 7 H 7 1.4430 1.100 -1.377030 0.115233 -1.664142 8 H 8 1.4430 1.100 -2.026708 -0.828994 -0.311407 9 H 9 1.4430 1.100 -1.940760 0.937140 -0.181405 10 C 10 1.9255 1.100 0.797960 -1.187008 -0.575183 11 H 11 1.4430 1.100 0.820251 -1.111929 -1.664374 12 H 12 1.4430 1.100 1.816462 -1.160626 -0.182232 13 H 13 1.4430 1.100 0.357989 -2.160618 -0.311248 14 Cl 14 1.9735 1.100 0.995047 1.782757 -0.609603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.45D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006547 0.011733 -0.004010 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3871488. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 815 113. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 714 224. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -618.049776648 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009982111 0.017887005 -0.006117754 2 6 0.000605896 0.001086840 -0.000606215 3 1 -0.000013043 -0.000041095 0.000028771 4 1 -0.000028632 -0.000025565 0.000025256 5 1 -0.000042419 -0.000061652 -0.000206705 6 6 0.000829932 0.001084760 -0.000287759 7 1 -0.000029067 -0.000039697 -0.000004063 8 1 0.000174265 -0.000074532 0.000110381 9 1 -0.000036077 -0.000029373 0.000010265 10 6 0.000479884 0.001257432 -0.000279556 11 1 -0.000020188 -0.000057037 0.000001333 12 1 -0.000008746 -0.000056224 0.000018598 13 1 -0.000162862 0.000103563 0.000116923 14 17 -0.011731055 -0.021034426 0.007190525 ------------------------------------------------------------------- Cartesian Forces: Max 0.021034426 RMS 0.005105321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025135001 RMS 0.003150057 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 15 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02973 0.05333 Eigenvalues --- 0.05348 0.05370 0.05962 0.05978 0.05980 Eigenvalues --- 0.07769 0.07783 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16050 Eigenvalues --- 0.16536 0.20766 0.20807 0.29741 0.29765 Eigenvalues --- 0.30445 0.34017 0.34058 0.34222 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34398 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71582111D-05 EMin= 3.63726333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383701 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00001471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001471 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 -0.00066 0.00000 -0.00280 -0.00280 2.83940 R2 2.84227 -0.00066 0.00000 -0.00281 -0.00281 2.83946 R3 2.84226 -0.00066 0.00000 -0.00281 -0.00281 2.83946 R4 4.30858 -0.02514 0.00000 0.00000 0.00000 4.30858 R5 2.06358 -0.00000 0.00000 -0.00021 -0.00021 2.06337 R6 2.06357 -0.00000 0.00000 -0.00021 -0.00021 2.06336 R7 2.07961 -0.00001 0.00000 0.00051 0.00051 2.08012 R8 2.06356 -0.00000 0.00000 -0.00021 -0.00021 2.06335 R9 2.07954 -0.00000 0.00000 0.00048 0.00048 2.08003 R10 2.06356 -0.00000 0.00000 -0.00022 -0.00022 2.06334 R11 2.06359 -0.00000 0.00000 -0.00021 -0.00021 2.06338 R12 2.06357 -0.00000 0.00000 -0.00021 -0.00021 2.06336 R13 2.07969 -0.00000 0.00000 0.00050 0.00050 2.08018 A1 2.02348 0.00012 0.00000 0.00401 0.00395 2.02743 A2 2.02405 0.00012 0.00000 0.00400 0.00394 2.02799 A3 1.77621 -0.00018 0.00000 -0.00603 -0.00601 1.77020 A4 2.02392 0.00012 0.00000 0.00398 0.00392 2.02784 A5 1.77576 -0.00018 0.00000 -0.00605 -0.00603 1.76973 A6 1.77621 -0.00017 0.00000 -0.00595 -0.00593 1.77028 A7 1.95321 0.00009 0.00000 0.00063 0.00063 1.95384 A8 1.95307 0.00009 0.00000 0.00063 0.00063 1.95370 A9 1.87051 -0.00036 0.00000 -0.00185 -0.00185 1.86866 A10 1.91588 -0.00002 0.00000 0.00124 0.00124 1.91712 A11 1.88424 0.00010 0.00000 -0.00041 -0.00041 1.88383 A12 1.88379 0.00010 0.00000 -0.00041 -0.00041 1.88338 A13 1.95324 0.00009 0.00000 0.00066 0.00066 1.95390 A14 1.87080 -0.00037 0.00000 -0.00189 -0.00189 1.86891 A15 1.95301 0.00009 0.00000 0.00067 0.00067 1.95368 A16 1.88384 0.00010 0.00000 -0.00045 -0.00045 1.88339 A17 1.91597 -0.00002 0.00000 0.00126 0.00126 1.91724 A18 1.88383 0.00009 0.00000 -0.00043 -0.00043 1.88340 A19 1.95301 0.00009 0.00000 0.00066 0.00066 1.95367 A20 1.95312 0.00009 0.00000 0.00066 0.00066 1.95378 A21 1.87083 -0.00036 0.00000 -0.00191 -0.00191 1.86893 A22 1.91582 -0.00002 0.00000 0.00125 0.00125 1.91707 A23 1.88409 0.00009 0.00000 -0.00041 -0.00041 1.88368 A24 1.88383 0.00009 0.00000 -0.00042 -0.00042 1.88341 D1 -2.99033 0.00021 0.00000 0.00783 0.00784 -2.98249 D2 -0.83155 0.00033 0.00000 0.01041 0.01042 -0.82113 D3 1.23034 0.00027 0.00000 0.00912 0.00913 1.23947 D4 0.82997 -0.00032 0.00000 -0.01027 -0.01028 0.81969 D5 2.98875 -0.00021 0.00000 -0.00769 -0.00770 2.98105 D6 -1.23254 -0.00027 0.00000 -0.00899 -0.00899 -1.24153 D7 -1.08055 -0.00006 0.00000 -0.00128 -0.00128 -1.08183 D8 1.07823 0.00006 0.00000 0.00130 0.00130 1.07953 D9 3.14012 -0.00000 0.00000 0.00001 0.00001 3.14013 D10 2.98960 -0.00021 0.00000 -0.00798 -0.00798 2.98161 D11 -1.23136 -0.00027 0.00000 -0.00932 -0.00933 -1.24069 D12 0.83072 -0.00033 0.00000 -0.01064 -0.01065 0.82007 D13 -0.83066 0.00032 0.00000 0.01013 0.01014 -0.82052 D14 1.23157 0.00027 0.00000 0.00879 0.00879 1.24036 D15 -2.98954 0.00021 0.00000 0.00747 0.00747 -2.98206 D16 1.07956 0.00006 0.00000 0.00112 0.00112 1.08067 D17 -3.14140 0.00000 0.00000 -0.00023 -0.00023 3.14155 D18 -1.07932 -0.00006 0.00000 -0.00155 -0.00155 -1.08087 D19 -2.99007 0.00021 0.00000 0.00753 0.00754 -2.98253 D20 -0.83147 0.00032 0.00000 0.01017 0.01018 -0.82130 D21 1.23070 0.00027 0.00000 0.00885 0.00885 1.23955 D22 0.83041 -0.00033 0.00000 -0.01059 -0.01059 0.81982 D23 2.98900 -0.00021 0.00000 -0.00795 -0.00796 2.98104 D24 -1.23201 -0.00027 0.00000 -0.00927 -0.00928 -1.24129 D25 -1.07954 -0.00006 0.00000 -0.00151 -0.00151 -1.08105 D26 1.07905 0.00006 0.00000 0.00112 0.00112 1.08018 D27 3.14122 -0.00000 0.00000 -0.00020 -0.00020 3.14102 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.013454 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-2.862656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073511 -0.132121 0.045128 2 6 0 -0.007433 -0.013104 1.541493 3 1 0 1.022128 -0.002694 1.904977 4 1 0 -0.537514 0.869843 1.904299 5 1 0 -0.505180 -0.901905 1.958552 6 6 0 -1.428845 0.057157 -0.575341 7 1 0 -1.374527 0.116661 -1.664240 8 1 0 -2.030267 -0.826958 -0.314235 9 1 0 -1.938596 0.938474 -0.180849 10 6 0 0.798461 -1.186732 -0.575513 11 1 0 0.819788 -1.109435 -1.664457 12 1 0 1.816538 -1.157917 -0.181944 13 1 0 0.361739 -2.162643 -0.313595 14 17 0 0.991059 1.775667 -0.607127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502545 0.000000 3 H 2.162455 1.091890 0.000000 4 H 2.162348 1.091883 1.787122 0.000000 5 H 2.107154 1.100753 1.773166 1.772874 0.000000 6 C 1.502577 2.550752 3.487524 2.757453 2.862442 7 H 2.162516 3.487479 4.300873 3.741971 3.862365 8 H 2.107329 2.863205 3.862826 3.166914 2.738078 9 H 2.162356 2.757055 3.741971 2.513083 3.165235 10 C 1.502576 2.551193 2.757680 3.487664 2.863930 11 H 2.162362 3.487744 3.742549 4.300679 3.863264 12 H 2.162430 2.758207 2.514133 3.742430 3.168223 13 H 2.107402 2.863243 3.166000 3.863119 2.739281 14 Cl 2.280000 2.968713 3.078019 3.076413 3.998854 6 7 8 9 10 6 C 0.000000 7 H 1.091875 0.000000 8 H 1.100702 1.772830 0.000000 9 H 1.091875 1.787177 1.772835 0.000000 10 C 2.551108 2.757905 2.863461 3.487656 0.000000 11 H 2.757438 2.513630 3.166340 3.742153 1.091892 12 H 3.487646 3.742278 3.863281 4.300685 1.091882 13 H 2.863950 3.167663 2.739662 3.863430 1.100786 14 Cl 2.968202 3.076652 3.998482 3.076603 2.968821 11 12 13 14 11 H 0.000000 12 H 1.787094 0.000000 13 H 1.773100 1.772920 0.000000 14 Cl 3.077514 3.077029 3.999061 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4377885 2.5091862 2.5088951 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.3373330903 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.073511 -0.132121 0.045128 2 C 2 1.9255 1.100 -0.007433 -0.013104 1.541493 3 H 3 1.4430 1.100 1.022128 -0.002694 1.904977 4 H 4 1.4430 1.100 -0.537514 0.869843 1.904299 5 H 5 1.4430 1.100 -0.505180 -0.901905 1.958552 6 C 6 1.9255 1.100 -1.428845 0.057157 -0.575341 7 H 7 1.4430 1.100 -1.374527 0.116661 -1.664240 8 H 8 1.4430 1.100 -2.030267 -0.826958 -0.314235 9 H 9 1.4430 1.100 -1.938596 0.938474 -0.180849 10 C 10 1.9255 1.100 0.798461 -1.186732 -0.575513 11 H 11 1.4430 1.100 0.819788 -1.109435 -1.664457 12 H 12 1.4430 1.100 1.816538 -1.157917 -0.181944 13 H 13 1.4430 1.100 0.361739 -2.162643 -0.313595 14 Cl 14 1.9735 1.100 0.991059 1.775667 -0.607127 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.45D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002997 -0.005346 0.001848 Rot= 1.000000 -0.000004 0.000003 -0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3864675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1135 1057. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 714 224. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -618.049805851 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011201361 0.020077428 -0.006864851 2 6 0.000012781 0.000027233 -0.000001934 3 1 -0.000001018 -0.000001400 0.000002294 4 1 -0.000000196 0.000004518 -0.000001171 5 1 -0.000004097 0.000005309 0.000000179 6 6 0.000010800 0.000029037 -0.000013175 7 1 0.000003080 -0.000000518 -0.000003533 8 1 -0.000001881 0.000004044 -0.000002763 9 1 0.000002576 0.000005296 -0.000004176 10 6 0.000014895 0.000015638 -0.000008143 11 1 -0.000000593 -0.000008249 0.000002014 12 1 -0.000001287 -0.000008218 0.000004758 13 1 -0.000003914 -0.000002274 0.000005419 14 17 -0.011232507 -0.020147845 0.006885084 ------------------------------------------------------------------- Cartesian Forces: Max 0.020147845 RMS 0.005244526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024072996 RMS 0.003009128 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 15 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-05 DEPred=-2.86D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D-01 1.2398D-01 Trust test= 1.02D+00 RLast= 4.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02896 0.05323 Eigenvalues --- 0.05338 0.05361 0.05974 0.05990 0.05991 Eigenvalues --- 0.07813 0.07827 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16050 Eigenvalues --- 0.16550 0.20930 0.20972 0.29744 0.29765 Eigenvalues --- 0.30505 0.34017 0.34058 0.34225 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34398 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63738509D-03 Quartic linear search produced a step of 0.02429. Iteration 1 RMS(Cart)= 0.00015471 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83940 0.00000 -0.00007 0.00006 -0.00001 2.83939 R2 2.83946 0.00000 -0.00007 0.00005 -0.00001 2.83945 R3 2.83946 0.00000 -0.00007 0.00006 -0.00001 2.83945 R4 4.30858 -0.02407 0.00000 0.00000 -0.00000 4.30858 R5 2.06337 0.00000 -0.00001 0.00000 -0.00000 2.06337 R6 2.06336 0.00000 -0.00001 0.00000 -0.00000 2.06336 R7 2.08012 -0.00000 0.00001 -0.00000 0.00001 2.08013 R8 2.06335 0.00000 -0.00001 0.00000 -0.00000 2.06334 R9 2.08003 0.00000 0.00001 0.00000 0.00001 2.08004 R10 2.06334 0.00000 -0.00001 0.00000 -0.00000 2.06334 R11 2.06338 0.00000 -0.00001 0.00000 -0.00000 2.06338 R12 2.06336 0.00000 -0.00001 0.00000 -0.00000 2.06336 R13 2.08018 -0.00000 0.00001 -0.00000 0.00001 2.08020 A1 2.02743 0.00001 0.00010 0.00003 0.00012 2.02755 A2 2.02799 0.00000 0.00010 0.00000 0.00010 2.02808 A3 1.77020 -0.00001 -0.00015 -0.00003 -0.00017 1.77003 A4 2.02784 0.00000 0.00010 0.00002 0.00011 2.02796 A5 1.76973 -0.00001 -0.00015 -0.00003 -0.00017 1.76956 A6 1.77028 -0.00000 -0.00014 -0.00002 -0.00017 1.77011 A7 1.95384 0.00000 0.00002 -0.00001 0.00000 1.95384 A8 1.95370 0.00000 0.00002 -0.00000 0.00001 1.95371 A9 1.86866 -0.00000 -0.00004 0.00005 0.00001 1.86867 A10 1.91712 -0.00000 0.00003 -0.00001 0.00002 1.91714 A11 1.88383 -0.00000 -0.00001 -0.00001 -0.00002 1.88380 A12 1.88338 -0.00000 -0.00001 -0.00001 -0.00002 1.88336 A13 1.95390 0.00000 0.00002 -0.00002 0.00000 1.95390 A14 1.86891 0.00000 -0.00005 0.00006 0.00002 1.86893 A15 1.95368 0.00000 0.00002 -0.00001 0.00001 1.95368 A16 1.88339 -0.00000 -0.00001 -0.00002 -0.00003 1.88336 A17 1.91724 -0.00000 0.00003 -0.00001 0.00002 1.91726 A18 1.88340 -0.00000 -0.00001 -0.00001 -0.00002 1.88338 A19 1.95367 0.00000 0.00002 -0.00000 0.00001 1.95368 A20 1.95378 0.00000 0.00002 -0.00001 0.00001 1.95378 A21 1.86893 -0.00000 -0.00005 0.00006 0.00001 1.86894 A22 1.91707 -0.00000 0.00003 -0.00001 0.00002 1.91709 A23 1.88368 -0.00000 -0.00001 -0.00001 -0.00002 1.88366 A24 1.88341 -0.00000 -0.00001 -0.00002 -0.00003 1.88338 D1 -2.98249 0.00001 0.00019 0.00002 0.00022 -2.98228 D2 -0.82113 0.00001 0.00025 0.00000 0.00025 -0.82088 D3 1.23947 0.00001 0.00022 0.00002 0.00024 1.23971 D4 0.81969 -0.00001 -0.00025 -0.00005 -0.00030 0.81939 D5 2.98105 -0.00001 -0.00019 -0.00008 -0.00026 2.98079 D6 -1.24153 -0.00001 -0.00022 -0.00006 -0.00028 -1.24181 D7 -1.08183 -0.00000 -0.00003 -0.00001 -0.00004 -1.08187 D8 1.07953 0.00000 0.00003 -0.00003 -0.00000 1.07953 D9 3.14013 0.00000 0.00000 -0.00002 -0.00002 3.14011 D10 2.98161 -0.00001 -0.00019 -0.00012 -0.00031 2.98130 D11 -1.24069 -0.00001 -0.00023 -0.00011 -0.00034 -1.24103 D12 0.82007 -0.00001 -0.00026 -0.00009 -0.00035 0.81972 D13 -0.82052 0.00001 0.00025 -0.00005 0.00020 -0.82032 D14 1.24036 0.00001 0.00021 -0.00004 0.00017 1.24053 D15 -2.98206 0.00001 0.00018 -0.00002 0.00016 -2.98190 D16 1.08067 0.00000 0.00003 -0.00008 -0.00006 1.08062 D17 3.14155 -0.00000 -0.00001 -0.00008 -0.00008 3.14147 D18 -1.08087 -0.00000 -0.00004 -0.00005 -0.00009 -1.08096 D19 -2.98253 0.00001 0.00018 -0.00009 0.00010 -2.98243 D20 -0.82130 0.00001 0.00025 -0.00011 0.00014 -0.82116 D21 1.23955 0.00001 0.00022 -0.00011 0.00011 1.23966 D22 0.81982 -0.00001 -0.00026 -0.00017 -0.00043 0.81939 D23 2.98104 -0.00001 -0.00019 -0.00019 -0.00038 2.98066 D24 -1.24129 -0.00001 -0.00023 -0.00019 -0.00042 -1.24171 D25 -1.08105 -0.00000 -0.00004 -0.00013 -0.00017 -1.08122 D26 1.08018 0.00000 0.00003 -0.00015 -0.00013 1.08005 D27 3.14102 -0.00000 -0.00000 -0.00015 -0.00016 3.14087 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.984363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5026 -DE/DX = 0.0 ! ! R4 R(1,14) 2.28 -DE/DX = -0.0241 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0919 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1631 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.195 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.4251 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.1869 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.3982 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.4296 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9468 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9386 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.0666 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8427 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9354 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9099 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9504 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.0807 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9374 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9102 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8495 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9108 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9369 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9431 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0816 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.8401 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.927 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9117 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.8842 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.0474 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.0164 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 46.9649 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.8017 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.1345 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9842 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.8526 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9164 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.8339 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.0865 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.9864 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.0121 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.0675 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.8596 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9181 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9976 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.9294 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.8862 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.0569 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.0209 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.972 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.8013 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.1209 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.9396 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8896 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074566 -0.133998 0.045770 2 6 0 -0.008364 -0.014768 1.542107 3 1 0 1.021225 -0.004358 1.905510 4 1 0 -0.538400 0.868233 1.904842 5 1 0 -0.506101 -0.903498 1.959344 6 6 0 -1.429810 0.055516 -0.574805 7 1 0 -1.375381 0.115131 -1.663691 8 1 0 -2.031378 -0.828565 -0.313883 9 1 0 -1.939509 0.936832 -0.180245 10 6 0 0.797555 -1.188428 -0.574955 11 1 0 0.818764 -1.111142 -1.663901 12 1 0 1.815655 -1.159439 -0.181464 13 1 0 0.361056 -2.164437 -0.313003 14 17 0 1.003095 1.797214 -0.614481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502539 0.000000 3 H 2.162451 1.091890 0.000000 4 H 2.162350 1.091882 1.787134 0.000000 5 H 2.107159 1.100759 1.773154 1.772863 0.000000 6 C 1.502570 2.550837 3.487567 2.757493 2.862666 7 H 2.162508 3.487514 4.300836 3.741941 3.862594 8 H 2.107341 2.863486 3.863082 3.167151 2.738548 9 H 2.162354 2.757057 3.741946 2.513046 3.165330 10 C 1.502570 2.551262 2.757672 3.487696 2.864154 11 H 2.162365 3.487788 3.742547 4.300668 3.863456 12 H 2.162429 2.758263 2.514118 3.742419 3.168456 13 H 2.107408 2.863387 3.166002 3.863282 2.739615 14 Cl 2.308000 2.992858 3.097797 3.096160 4.024437 6 7 8 9 10 6 C 0.000000 7 H 1.091874 0.000000 8 H 1.100710 1.772815 0.000000 9 H 1.091874 1.787189 1.772830 0.000000 10 C 2.551186 2.757945 2.863655 3.487699 0.000000 11 H 2.757409 2.513566 3.166339 3.742125 1.091891 12 H 3.487675 3.742223 3.863505 4.300652 1.091881 13 H 2.864251 3.167965 2.740127 3.863689 1.100792 14 Cl 2.992343 3.096352 4.024065 3.096407 2.992971 11 12 13 14 11 H 0.000000 12 H 1.787105 0.000000 13 H 1.773092 1.772902 0.000000 14 Cl 3.097385 3.096701 4.024648 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4375279 2.4715042 2.4712303 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.4538385690 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.074566 -0.133998 0.045770 2 C 2 1.9255 1.100 -0.008364 -0.014768 1.542107 3 H 3 1.4430 1.100 1.021225 -0.004358 1.905510 4 H 4 1.4430 1.100 -0.538400 0.868233 1.904842 5 H 5 1.4430 1.100 -0.506101 -0.903498 1.959344 6 C 6 1.9255 1.100 -1.429810 0.055516 -0.574805 7 H 7 1.4430 1.100 -1.375381 0.115131 -1.663691 8 H 8 1.4430 1.100 -2.031378 -0.828565 -0.313883 9 H 9 1.4430 1.100 -1.939509 0.936832 -0.180245 10 C 10 1.9255 1.100 0.797555 -1.188428 -0.574955 11 H 11 1.4430 1.100 0.818764 -1.111142 -1.663901 12 H 12 1.4430 1.100 1.815655 -1.159439 -0.181464 13 H 13 1.4430 1.100 0.361056 -2.164437 -0.313003 14 Cl 14 1.9735 1.100 1.003095 1.797214 -0.614481 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.49D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006546 0.011731 -0.004006 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 723 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1115 547. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -618.048510100 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009922931 0.017782202 -0.006080514 2 6 0.000587172 0.001054838 -0.000602744 3 1 -0.000012322 -0.000043895 0.000030282 4 1 -0.000030545 -0.000024096 0.000025251 5 1 -0.000044025 -0.000061322 -0.000200218 6 6 0.000818720 0.001051751 -0.000273766 7 1 -0.000026083 -0.000037106 -0.000007004 8 1 0.000168320 -0.000071118 0.000104619 9 1 -0.000035375 -0.000026385 0.000009984 10 6 0.000456547 0.001228945 -0.000264984 11 1 -0.000020080 -0.000057103 -0.000000302 12 1 -0.000007827 -0.000057768 0.000022824 13 1 -0.000159153 0.000099173 0.000112809 14 17 -0.011618281 -0.020838115 0.007123762 ------------------------------------------------------------------- Cartesian Forces: Max 0.020838115 RMS 0.005064394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024898983 RMS 0.003120159 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 16 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02896 0.05323 Eigenvalues --- 0.05338 0.05360 0.05974 0.05990 0.05991 Eigenvalues --- 0.07814 0.07828 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16050 Eigenvalues --- 0.16550 0.20935 0.20977 0.29744 0.29765 Eigenvalues --- 0.30505 0.34017 0.34058 0.34225 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34398 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46247611D-05 EMin= 3.63739739D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378135 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001423 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83939 -0.00065 0.00000 -0.00273 -0.00273 2.83666 R2 2.83945 -0.00065 0.00000 -0.00274 -0.00274 2.83671 R3 2.83945 -0.00064 0.00000 -0.00274 -0.00274 2.83671 R4 4.36149 -0.02490 0.00000 0.00000 -0.00000 4.36149 R5 2.06337 0.00000 0.00000 -0.00020 -0.00020 2.06317 R6 2.06336 0.00000 0.00000 -0.00020 -0.00020 2.06316 R7 2.08013 -0.00001 0.00000 0.00050 0.00050 2.08064 R8 2.06334 -0.00000 0.00000 -0.00020 -0.00020 2.06314 R9 2.08004 -0.00000 0.00000 0.00048 0.00048 2.08052 R10 2.06334 -0.00000 0.00000 -0.00021 -0.00021 2.06314 R11 2.06338 0.00000 0.00000 -0.00020 -0.00020 2.06318 R12 2.06336 0.00000 0.00000 -0.00020 -0.00020 2.06315 R13 2.08020 -0.00000 0.00000 0.00049 0.00049 2.08068 A1 2.02755 0.00011 0.00000 0.00386 0.00380 2.03135 A2 2.02808 0.00011 0.00000 0.00383 0.00376 2.03185 A3 1.77003 -0.00017 0.00000 -0.00594 -0.00592 1.76411 A4 2.02796 0.00011 0.00000 0.00382 0.00376 2.03171 A5 1.76956 -0.00017 0.00000 -0.00596 -0.00594 1.76362 A6 1.77011 -0.00016 0.00000 -0.00585 -0.00583 1.76428 A7 1.95384 0.00009 0.00000 0.00062 0.00062 1.95446 A8 1.95371 0.00009 0.00000 0.00062 0.00062 1.95433 A9 1.86867 -0.00035 0.00000 -0.00179 -0.00179 1.86688 A10 1.91714 -0.00001 0.00000 0.00124 0.00123 1.91837 A11 1.88380 0.00009 0.00000 -0.00043 -0.00043 1.88337 A12 1.88336 0.00009 0.00000 -0.00042 -0.00042 1.88294 A13 1.95390 0.00009 0.00000 0.00064 0.00064 1.95454 A14 1.86893 -0.00036 0.00000 -0.00183 -0.00183 1.86709 A15 1.95368 0.00009 0.00000 0.00066 0.00066 1.95434 A16 1.88336 0.00009 0.00000 -0.00046 -0.00046 1.88289 A17 1.91726 -0.00002 0.00000 0.00125 0.00125 1.91851 A18 1.88338 0.00009 0.00000 -0.00043 -0.00043 1.88295 A19 1.95368 0.00009 0.00000 0.00065 0.00065 1.95433 A20 1.95378 0.00009 0.00000 0.00064 0.00064 1.95442 A21 1.86894 -0.00035 0.00000 -0.00185 -0.00185 1.86708 A22 1.91709 -0.00001 0.00000 0.00125 0.00125 1.91834 A23 1.88366 0.00009 0.00000 -0.00042 -0.00042 1.88324 A24 1.88338 0.00009 0.00000 -0.00044 -0.00044 1.88294 D1 -2.98228 0.00020 0.00000 0.00773 0.00774 -2.97454 D2 -0.82088 0.00032 0.00000 0.01030 0.01030 -0.81057 D3 1.23971 0.00026 0.00000 0.00902 0.00903 1.24874 D4 0.81939 -0.00031 0.00000 -0.01023 -0.01024 0.80915 D5 2.98079 -0.00020 0.00000 -0.00767 -0.00768 2.97311 D6 -1.24181 -0.00026 0.00000 -0.00895 -0.00895 -1.25076 D7 -1.08187 -0.00006 0.00000 -0.00130 -0.00130 -1.08317 D8 1.07953 0.00005 0.00000 0.00126 0.00126 1.08079 D9 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D10 2.98130 -0.00020 0.00000 -0.00805 -0.00806 2.97324 D11 -1.24103 -0.00026 0.00000 -0.00939 -0.00940 -1.25043 D12 0.81972 -0.00032 0.00000 -0.01068 -0.01069 0.80903 D13 -0.82032 0.00031 0.00000 0.00992 0.00993 -0.81039 D14 1.24053 0.00026 0.00000 0.00858 0.00859 1.24912 D15 -2.98190 0.00020 0.00000 0.00729 0.00730 -2.97460 D16 1.08062 0.00006 0.00000 0.00098 0.00098 1.08159 D17 3.14147 0.00000 0.00000 -0.00036 -0.00036 3.14110 D18 -1.08096 -0.00006 0.00000 -0.00165 -0.00166 -1.08262 D19 -2.98243 0.00020 0.00000 0.00745 0.00745 -2.97498 D20 -0.82116 0.00032 0.00000 0.01007 0.01007 -0.81109 D21 1.23966 0.00026 0.00000 0.00874 0.00875 1.24840 D22 0.81939 -0.00032 0.00000 -0.01055 -0.01055 0.80884 D23 2.98066 -0.00020 0.00000 -0.00793 -0.00793 2.97273 D24 -1.24171 -0.00026 0.00000 -0.00925 -0.00926 -1.25097 D25 -1.08122 -0.00006 0.00000 -0.00154 -0.00154 -1.08276 D26 1.08005 0.00006 0.00000 0.00108 0.00108 1.08113 D27 3.14087 -0.00000 0.00000 -0.00024 -0.00024 3.14062 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.013229 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-2.735686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078471 -0.140998 0.048165 2 6 0 -0.008028 -0.014173 1.542234 3 1 0 1.022258 -0.003140 1.903319 4 1 0 -0.537887 0.869754 1.902646 5 1 0 -0.505046 -0.901610 1.963761 6 6 0 -1.429754 0.056148 -0.575159 7 1 0 -1.372856 0.116634 -1.663762 8 1 0 -2.034830 -0.826604 -0.316794 9 1 0 -1.937408 0.938060 -0.179595 10 6 0 0.798009 -1.188141 -0.575248 11 1 0 0.818234 -1.108727 -1.663954 12 1 0 1.815689 -1.156737 -0.181154 13 1 0 0.364765 -2.166410 -0.315252 14 17 0 0.999167 1.790236 -0.612061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501096 0.000000 3 H 2.161529 1.091785 0.000000 4 H 2.161431 1.091776 1.787735 0.000000 5 H 2.104758 1.101025 1.773009 1.772722 0.000000 6 C 1.501121 2.551392 3.486937 2.756247 2.866793 7 H 2.161597 3.486871 4.298254 3.739469 3.866372 8 H 2.104897 2.867744 3.866883 3.169287 2.747143 9 H 2.161455 2.755712 3.739521 2.509792 3.167021 10 C 1.501122 2.551788 2.756412 3.487048 2.868208 11 H 2.161465 3.487176 3.740239 4.298149 3.867076 12 H 2.161517 2.757075 2.511045 3.740081 3.170419 13 H 2.104953 2.867290 3.167664 3.866801 2.747761 14 Cl 2.308000 2.985182 3.089314 3.087648 4.017903 6 7 8 9 10 6 C 0.000000 7 H 1.091765 0.000000 8 H 1.100964 1.772634 0.000000 9 H 1.091766 1.787795 1.772668 0.000000 10 C 2.551702 2.756802 2.867488 3.487088 0.000000 11 H 2.756058 2.510455 3.167713 3.739816 1.091786 12 H 3.487009 3.739843 3.867025 4.298130 1.091773 13 H 2.868383 3.170190 2.748298 3.867318 1.101049 14 Cl 2.984640 3.087638 4.017483 3.088155 2.985389 11 12 13 14 11 H 0.000000 12 H 1.787713 0.000000 13 H 1.772942 1.772739 0.000000 14 Cl 3.089207 3.088209 4.018160 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4358627 2.4815775 2.4813260 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.6847249049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.078471 -0.140998 0.048165 2 C 2 1.9255 1.100 -0.008028 -0.014173 1.542234 3 H 3 1.4430 1.100 1.022258 -0.003140 1.903319 4 H 4 1.4430 1.100 -0.537887 0.869754 1.902646 5 H 5 1.4430 1.100 -0.505046 -0.901610 1.963761 6 C 6 1.9255 1.100 -1.429754 0.056148 -0.575159 7 H 7 1.4430 1.100 -1.372856 0.116634 -1.663762 8 H 8 1.4430 1.100 -2.034830 -0.826604 -0.316794 9 H 9 1.4430 1.100 -1.937408 0.938060 -0.179595 10 C 10 1.9255 1.100 0.798009 -1.188141 -0.575248 11 H 11 1.4430 1.100 0.818234 -1.108727 -1.663954 12 H 12 1.4430 1.100 1.815689 -1.156737 -0.181154 13 H 13 1.4430 1.100 0.364765 -2.166410 -0.315252 14 Cl 14 1.9735 1.100 0.999167 1.790236 -0.612061 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.50D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002954 -0.005258 0.001814 Rot= 1.000000 -0.000002 0.000002 -0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3857868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 727 468. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 704 234. Error on total polarization charges = 0.00910 SCF Done: E(RB3LYP) = -618.048537989 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011115794 0.019924166 -0.006810810 2 6 0.000010946 0.000024934 -0.000002280 3 1 -0.000002552 -0.000003179 0.000003555 4 1 -0.000001097 0.000004216 -0.000001252 5 1 -0.000006516 0.000004704 -0.000000523 6 6 0.000011146 0.000029223 -0.000013588 7 1 0.000005358 0.000001721 -0.000004694 8 1 -0.000001880 0.000005266 -0.000004669 9 1 0.000003870 0.000006999 -0.000005460 10 6 0.000013220 0.000013614 -0.000006864 11 1 0.000000411 -0.000007944 0.000002546 12 1 -0.000001982 -0.000009939 0.000006473 13 1 -0.000004939 -0.000002688 0.000004723 14 17 -0.011141781 -0.019991093 0.006832841 ------------------------------------------------------------------- Cartesian Forces: Max 0.019991093 RMS 0.005203923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023884527 RMS 0.002985569 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 16 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-05 DEPred=-2.74D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2287D-01 Trust test= 1.02D+00 RLast= 4.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02824 0.05313 Eigenvalues --- 0.05328 0.05351 0.05985 0.06001 0.06002 Eigenvalues --- 0.07856 0.07871 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16049 Eigenvalues --- 0.16564 0.21098 0.21141 0.29746 0.29765 Eigenvalues --- 0.30563 0.34017 0.34058 0.34228 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34399 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63746206D-03 Quartic linear search produced a step of 0.02348. Iteration 1 RMS(Cart)= 0.00014546 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 0.00000 -0.00006 0.00005 -0.00001 2.83665 R2 2.83671 0.00000 -0.00006 0.00005 -0.00001 2.83670 R3 2.83671 0.00000 -0.00006 0.00006 -0.00001 2.83670 R4 4.36149 -0.02388 -0.00000 0.00000 0.00000 4.36149 R5 2.06317 0.00000 -0.00000 0.00000 -0.00000 2.06317 R6 2.06316 0.00000 -0.00000 0.00000 -0.00000 2.06315 R7 2.08064 -0.00000 0.00001 -0.00000 0.00001 2.08065 R8 2.06314 0.00000 -0.00000 0.00000 -0.00000 2.06314 R9 2.08052 0.00000 0.00001 0.00000 0.00002 2.08054 R10 2.06314 0.00000 -0.00000 0.00000 -0.00000 2.06314 R11 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06317 R12 2.06315 0.00000 -0.00000 0.00000 -0.00000 2.06315 R13 2.08068 -0.00000 0.00001 -0.00000 0.00001 2.08069 A1 2.03135 0.00000 0.00009 0.00002 0.00011 2.03146 A2 2.03185 0.00000 0.00009 0.00001 0.00009 2.03194 A3 1.76411 -0.00001 -0.00014 -0.00003 -0.00016 1.76395 A4 2.03171 0.00000 0.00009 0.00001 0.00010 2.03181 A5 1.76362 -0.00000 -0.00014 -0.00002 -0.00016 1.76346 A6 1.76428 -0.00000 -0.00014 -0.00002 -0.00016 1.76412 A7 1.95446 0.00000 0.00001 -0.00001 0.00000 1.95446 A8 1.95433 0.00000 0.00001 -0.00001 0.00001 1.95434 A9 1.86688 -0.00000 -0.00004 0.00005 0.00001 1.86689 A10 1.91837 -0.00000 0.00003 -0.00001 0.00002 1.91840 A11 1.88337 -0.00000 -0.00001 -0.00001 -0.00002 1.88335 A12 1.88294 -0.00000 -0.00001 -0.00001 -0.00002 1.88292 A13 1.95454 0.00000 0.00002 -0.00002 -0.00000 1.95454 A14 1.86709 -0.00000 -0.00004 0.00005 0.00001 1.86711 A15 1.95434 0.00000 0.00002 -0.00001 0.00001 1.95435 A16 1.88289 -0.00000 -0.00001 -0.00002 -0.00003 1.88287 A17 1.91851 -0.00000 0.00003 -0.00001 0.00002 1.91853 A18 1.88295 -0.00000 -0.00001 -0.00001 -0.00002 1.88293 A19 1.95433 0.00000 0.00002 -0.00001 0.00001 1.95434 A20 1.95442 0.00000 0.00002 -0.00001 0.00001 1.95443 A21 1.86708 0.00000 -0.00004 0.00006 0.00001 1.86710 A22 1.91834 -0.00000 0.00003 -0.00001 0.00002 1.91836 A23 1.88324 -0.00000 -0.00001 -0.00001 -0.00002 1.88322 A24 1.88294 -0.00000 -0.00001 -0.00002 -0.00003 1.88290 D1 -2.97454 0.00001 0.00018 0.00003 0.00021 -2.97432 D2 -0.81057 0.00001 0.00024 0.00001 0.00025 -0.81032 D3 1.24874 0.00001 0.00021 0.00002 0.00023 1.24897 D4 0.80915 -0.00001 -0.00024 -0.00004 -0.00028 0.80886 D5 2.97311 -0.00001 -0.00018 -0.00007 -0.00025 2.97286 D6 -1.25076 -0.00001 -0.00021 -0.00005 -0.00026 -1.25103 D7 -1.08317 -0.00000 -0.00003 -0.00000 -0.00003 -1.08321 D8 1.08079 0.00000 0.00003 -0.00002 0.00000 1.08079 D9 3.14010 0.00000 -0.00000 -0.00001 -0.00001 3.14009 D10 2.97324 -0.00001 -0.00019 -0.00014 -0.00033 2.97292 D11 -1.25043 -0.00001 -0.00022 -0.00013 -0.00035 -1.25078 D12 0.80903 -0.00001 -0.00025 -0.00011 -0.00036 0.80867 D13 -0.81039 0.00001 0.00023 -0.00007 0.00017 -0.81022 D14 1.24912 0.00001 0.00020 -0.00006 0.00014 1.24926 D15 -2.97460 0.00001 0.00017 -0.00004 0.00013 -2.97447 D16 1.08159 0.00000 0.00002 -0.00010 -0.00008 1.08151 D17 3.14110 -0.00000 -0.00001 -0.00010 -0.00011 3.14100 D18 -1.08262 -0.00000 -0.00004 -0.00007 -0.00011 -1.08273 D19 -2.97498 0.00001 0.00017 -0.00006 0.00012 -2.97486 D20 -0.81109 0.00001 0.00024 -0.00008 0.00016 -0.81093 D21 1.24840 0.00001 0.00021 -0.00008 0.00013 1.24853 D22 0.80884 -0.00001 -0.00025 -0.00013 -0.00038 0.80846 D23 2.97273 -0.00001 -0.00019 -0.00016 -0.00034 2.97239 D24 -1.25097 -0.00001 -0.00022 -0.00016 -0.00037 -1.25134 D25 -1.08276 -0.00000 -0.00004 -0.00010 -0.00014 -1.08289 D26 1.08113 0.00000 0.00003 -0.00012 -0.00010 1.08104 D27 3.14062 -0.00000 -0.00001 -0.00012 -0.00013 3.14050 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.765548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5011 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5011 -DE/DX = 0.0 ! ! R4 R(1,14) 2.308 -DE/DX = -0.0239 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,5) 1.101 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.101 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0918 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,13) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.3877 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4163 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.0761 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.4085 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.048 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.0856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9822 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9748 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9643 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9147 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9093 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8845 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9871 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.9766 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9756 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8819 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9223 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8849 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.975 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9801 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9761 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9128 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9016 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.4283 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -46.4425 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.5474 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 46.3607 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.3466 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.6635 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.0612 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9246 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9145 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.3543 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.6444 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.3541 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.4318 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.5694 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.4321 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9707 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.972 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.0295 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.4538 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -46.4719 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.5281 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.343 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.3249 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.6751 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0374 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9445 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079520 -0.142864 0.048805 2 6 0 -0.008955 -0.015832 1.542843 3 1 0 1.021358 -0.004791 1.903850 4 1 0 -0.538778 0.868145 1.903184 5 1 0 -0.505960 -0.903201 1.964544 6 6 0 -1.430718 0.054503 -0.574618 7 1 0 -1.373712 0.115115 -1.663207 8 1 0 -2.035919 -0.828229 -0.316444 9 1 0 -1.938335 0.936401 -0.178976 10 6 0 0.797096 -1.189839 -0.574687 11 1 0 0.817224 -1.110421 -1.663394 12 1 0 1.814793 -1.158284 -0.180652 13 1 0 0.364055 -2.168200 -0.314677 14 17 0 1.011211 1.811790 -0.619423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501089 0.000000 3 H 2.161525 1.091784 0.000000 4 H 2.161430 1.091775 1.787748 0.000000 5 H 2.104761 1.101031 1.772998 1.772712 0.000000 6 C 1.501115 2.551470 3.486975 2.756279 2.867005 7 H 2.161589 3.486899 4.298212 3.739426 3.866592 8 H 2.104906 2.868017 3.867131 3.169522 2.747600 9 H 2.161455 2.755705 3.739490 2.509742 3.167098 10 C 1.501118 2.551852 2.756407 3.487076 2.868416 11 H 2.161467 3.487213 3.740230 4.298132 3.867259 12 H 2.161516 2.757117 2.511023 3.740065 3.170620 13 H 2.104962 2.867440 3.167688 3.866964 2.748090 14 Cl 2.336000 3.009375 3.109176 3.107487 4.043497 6 7 8 9 10 6 C 0.000000 7 H 1.091764 0.000000 8 H 1.100972 1.772622 0.000000 9 H 1.091765 1.787807 1.772665 0.000000 10 C 2.551773 2.756844 2.867652 3.487129 0.000000 11 H 2.756034 2.510406 3.167701 3.739797 1.091785 12 H 3.487034 3.739796 3.867217 4.298102 1.091772 13 H 2.868657 3.170472 2.748709 3.867553 1.101055 14 Cl 3.008834 3.107418 4.043081 3.108073 3.009589 11 12 13 14 11 H 0.000000 12 H 1.787724 0.000000 13 H 1.772934 1.772720 0.000000 14 Cl 3.109152 3.107991 4.043761 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4356240 2.4444102 2.4441737 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.8128547422 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.079520 -0.142864 0.048805 2 C 2 1.9255 1.100 -0.008955 -0.015832 1.542843 3 H 3 1.4430 1.100 1.021358 -0.004791 1.903850 4 H 4 1.4430 1.100 -0.538778 0.868145 1.903184 5 H 5 1.4430 1.100 -0.505960 -0.903201 1.964544 6 C 6 1.9255 1.100 -1.430718 0.054503 -0.574618 7 H 7 1.4430 1.100 -1.373712 0.115115 -1.663207 8 H 8 1.4430 1.100 -2.035919 -0.828229 -0.316444 9 H 9 1.4430 1.100 -1.938335 0.936401 -0.178976 10 C 10 1.9255 1.100 0.797096 -1.189839 -0.574687 11 H 11 1.4430 1.100 0.817224 -1.110421 -1.663394 12 H 12 1.4430 1.100 1.814793 -1.158284 -0.180652 13 H 13 1.4430 1.100 0.364055 -2.168200 -0.314677 14 Cl 14 1.9735 1.100 1.011211 1.811790 -0.619423 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006551 0.011738 -0.004009 Rot= 1.000000 -0.000000 0.000001 0.000002 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 848 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 795 87. Error on total polarization charges = 0.00912 SCF Done: E(RB3LYP) = -618.047255778 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009824076 0.017605471 -0.006018598 2 6 0.000568761 0.001023629 -0.000599131 3 1 -0.000011768 -0.000046458 0.000031749 4 1 -0.000032696 -0.000023577 0.000025931 5 1 -0.000045681 -0.000060572 -0.000193588 6 6 0.000806707 0.001017827 -0.000259274 7 1 -0.000023947 -0.000036191 -0.000009570 8 1 0.000162329 -0.000067547 0.000098720 9 1 -0.000034905 -0.000024083 0.000009668 10 6 0.000435273 0.001201935 -0.000251162 11 1 -0.000019880 -0.000057893 -0.000001578 12 1 -0.000006148 -0.000057741 0.000026463 13 1 -0.000155534 0.000094786 0.000108836 14 17 -0.011466587 -0.020569587 0.007031534 ------------------------------------------------------------------- Cartesian Forces: Max 0.020569587 RMS 0.005004877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024577079 RMS 0.003079560 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 17 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02824 0.05313 Eigenvalues --- 0.05328 0.05351 0.05985 0.06001 0.06002 Eigenvalues --- 0.07858 0.07872 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16049 Eigenvalues --- 0.16564 0.21103 0.21146 0.29746 0.29765 Eigenvalues --- 0.30563 0.34017 0.34058 0.34228 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34399 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.20768107D-05 EMin= 3.63747452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371916 RMS(Int)= 0.00001937 Iteration 2 RMS(Cart)= 0.00002635 RMS(Int)= 0.00001371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001371 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83665 -0.00063 0.00000 -0.00266 -0.00266 2.83399 R2 2.83670 -0.00063 0.00000 -0.00267 -0.00267 2.83403 R3 2.83670 -0.00063 0.00000 -0.00266 -0.00266 2.83404 R4 4.41440 -0.02458 0.00000 0.00000 0.00000 4.41440 R5 2.06317 0.00000 0.00000 -0.00019 -0.00019 2.06299 R6 2.06315 0.00000 0.00000 -0.00019 -0.00019 2.06296 R7 2.08065 -0.00000 0.00000 0.00050 0.00050 2.08114 R8 2.06314 0.00000 0.00000 -0.00019 -0.00019 2.06294 R9 2.08054 -0.00001 0.00000 0.00047 0.00047 2.08101 R10 2.06314 -0.00000 0.00000 -0.00019 -0.00019 2.06294 R11 2.06317 0.00000 0.00000 -0.00019 -0.00019 2.06299 R12 2.06315 0.00000 0.00000 -0.00019 -0.00019 2.06296 R13 2.08069 -0.00000 0.00000 0.00048 0.00048 2.08117 A1 2.03146 0.00011 0.00000 0.00371 0.00365 2.03511 A2 2.03194 0.00010 0.00000 0.00365 0.00359 2.03553 A3 1.76395 -0.00016 0.00000 -0.00583 -0.00581 1.75813 A4 2.03181 0.00010 0.00000 0.00365 0.00359 2.03541 A5 1.76346 -0.00017 0.00000 -0.00586 -0.00584 1.75761 A6 1.76412 -0.00016 0.00000 -0.00576 -0.00574 1.75838 A7 1.95446 0.00009 0.00000 0.00060 0.00060 1.95507 A8 1.95434 0.00009 0.00000 0.00062 0.00062 1.95496 A9 1.86689 -0.00034 0.00000 -0.00175 -0.00175 1.86514 A10 1.91840 -0.00001 0.00000 0.00123 0.00123 1.91963 A11 1.88335 0.00009 0.00000 -0.00045 -0.00045 1.88290 A12 1.88292 0.00009 0.00000 -0.00044 -0.00044 1.88248 A13 1.95454 0.00009 0.00000 0.00062 0.00062 1.95516 A14 1.86711 -0.00034 0.00000 -0.00177 -0.00177 1.86534 A15 1.95435 0.00009 0.00000 0.00065 0.00065 1.95500 A16 1.88287 0.00009 0.00000 -0.00048 -0.00048 1.88238 A17 1.91853 -0.00002 0.00000 0.00123 0.00123 1.91976 A18 1.88293 0.00009 0.00000 -0.00044 -0.00044 1.88250 A19 1.95434 0.00009 0.00000 0.00065 0.00065 1.95500 A20 1.95443 0.00008 0.00000 0.00062 0.00062 1.95505 A21 1.86710 -0.00034 0.00000 -0.00180 -0.00180 1.86530 A22 1.91836 -0.00001 0.00000 0.00124 0.00124 1.91960 A23 1.88322 0.00009 0.00000 -0.00044 -0.00044 1.88278 A24 1.88290 0.00009 0.00000 -0.00046 -0.00046 1.88245 D1 -2.97432 0.00019 0.00000 0.00759 0.00760 -2.96673 D2 -0.81032 0.00031 0.00000 0.01015 0.01015 -0.80017 D3 1.24897 0.00025 0.00000 0.00888 0.00889 1.25786 D4 0.80886 -0.00030 0.00000 -0.01021 -0.01022 0.79865 D5 2.97286 -0.00019 0.00000 -0.00766 -0.00766 2.96520 D6 -1.25103 -0.00025 0.00000 -0.00892 -0.00893 -1.25995 D7 -1.08321 -0.00006 0.00000 -0.00136 -0.00136 -1.08456 D8 1.08079 0.00005 0.00000 0.00120 0.00120 1.08199 D9 3.14009 -0.00000 0.00000 -0.00007 -0.00007 3.14002 D10 2.97292 -0.00019 0.00000 -0.00805 -0.00806 2.96486 D11 -1.25078 -0.00025 0.00000 -0.00939 -0.00939 -1.26018 D12 0.80867 -0.00031 0.00000 -0.01065 -0.01065 0.79802 D13 -0.81022 0.00030 0.00000 0.00975 0.00975 -0.80047 D14 1.24926 0.00025 0.00000 0.00841 0.00842 1.25768 D15 -2.97447 0.00019 0.00000 0.00715 0.00716 -2.96731 D16 1.08151 0.00006 0.00000 0.00088 0.00088 1.08239 D17 3.14100 0.00000 0.00000 -0.00046 -0.00046 3.14054 D18 -1.08273 -0.00006 0.00000 -0.00172 -0.00172 -1.08445 D19 -2.97486 0.00019 0.00000 0.00732 0.00733 -2.96754 D20 -0.81093 0.00031 0.00000 0.00993 0.00993 -0.80100 D21 1.24853 0.00025 0.00000 0.00860 0.00861 1.25714 D22 0.80846 -0.00031 0.00000 -0.01051 -0.01051 0.79794 D23 2.97239 -0.00019 0.00000 -0.00790 -0.00791 2.96448 D24 -1.25134 -0.00025 0.00000 -0.00922 -0.00923 -1.26057 D25 -1.08289 -0.00006 0.00000 -0.00158 -0.00158 -1.08447 D26 1.08104 0.00006 0.00000 0.00103 0.00103 1.08207 D27 3.14050 -0.00000 0.00000 -0.00029 -0.00029 3.14020 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.012983 0.001800 NO RMS Displacement 0.003716 0.001200 NO Predicted change in Energy=-2.607983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083363 -0.149735 0.051158 2 6 0 -0.008625 -0.015253 1.542928 3 1 0 1.022373 -0.003688 1.901656 4 1 0 -0.538234 0.869649 1.900997 5 1 0 -0.504959 -0.901301 1.968862 6 6 0 -1.430633 0.055115 -0.574949 7 1 0 -1.371175 0.116646 -1.663252 8 1 0 -2.039276 -0.826324 -0.319393 9 1 0 -1.936283 0.937548 -0.178266 10 6 0 0.797512 -1.189530 -0.574946 11 1 0 0.816625 -1.108089 -1.663422 12 1 0 1.814800 -1.155567 -0.180336 13 1 0 0.367737 -2.170113 -0.316822 14 17 0 1.007342 1.804935 -0.617067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499683 0.000000 3 H 2.160630 1.091685 0.000000 4 H 2.160545 1.091673 1.788354 0.000000 5 H 2.102423 1.101294 1.772842 1.772562 0.000000 6 C 1.499703 2.551952 3.486297 2.755023 2.870989 7 H 2.160699 3.486191 4.295593 3.736934 3.870245 8 H 2.102540 2.872215 3.870850 3.171685 2.756059 9 H 2.160585 2.754306 3.737063 2.506489 3.168629 10 C 1.499708 2.552288 2.755057 3.486364 2.872363 11 H 2.160603 3.486546 3.737888 4.295599 3.870766 12 H 2.160628 2.755872 2.507878 3.737675 3.172536 13 H 2.102577 2.871191 3.169161 3.870356 2.756054 14 Cl 2.336000 3.001808 3.100856 3.099066 4.037053 6 7 8 9 10 6 C 0.000000 7 H 1.091661 0.000000 8 H 1.101222 1.772430 0.000000 9 H 1.091662 1.788410 1.772503 0.000000 10 C 2.552209 2.755668 2.871340 3.486467 0.000000 11 H 2.754630 2.507278 3.168907 3.737488 1.091685 12 H 3.486303 3.737379 3.870612 4.295551 1.091671 13 H 2.872700 3.172689 2.756716 3.871080 1.101307 14 Cl 3.001227 3.098736 4.036584 3.099973 3.002103 11 12 13 14 11 H 0.000000 12 H 1.788337 0.000000 13 H 1.772774 1.772547 0.000000 14 Cl 3.101119 3.099564 4.037356 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4341950 2.4541745 2.4539694 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.0393808410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.083363 -0.149735 0.051158 2 C 2 1.9255 1.100 -0.008625 -0.015253 1.542928 3 H 3 1.4430 1.100 1.022373 -0.003688 1.901656 4 H 4 1.4430 1.100 -0.538234 0.869649 1.900997 5 H 5 1.4430 1.100 -0.504959 -0.901301 1.968862 6 C 6 1.9255 1.100 -1.430633 0.055115 -0.574949 7 H 7 1.4430 1.100 -1.371175 0.116646 -1.663252 8 H 8 1.4430 1.100 -2.039276 -0.826324 -0.319393 9 H 9 1.4430 1.100 -1.936283 0.937548 -0.178266 10 C 10 1.9255 1.100 0.797512 -1.189530 -0.574946 11 H 11 1.4430 1.100 0.816625 -1.108089 -1.663422 12 H 12 1.4430 1.100 1.814800 -1.155567 -0.180336 13 H 13 1.4430 1.100 0.367737 -2.170113 -0.316822 14 Cl 14 1.9735 1.100 1.007342 1.804935 -0.617067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.54D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002907 -0.005161 0.001774 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3885132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 758 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 889 620. Error on total polarization charges = 0.00912 SCF Done: E(RB3LYP) = -618.047282340 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010990394 0.019699497 -0.006733261 2 6 0.000009265 0.000022738 -0.000002587 3 1 -0.000003988 -0.000004365 0.000004720 4 1 -0.000002059 0.000004217 -0.000001507 5 1 -0.000008675 0.000004300 -0.000001192 6 6 0.000011129 0.000028000 -0.000013454 7 1 0.000007221 0.000003375 -0.000005805 8 1 -0.000001864 0.000005975 -0.000005963 9 1 0.000004837 0.000008073 -0.000006730 10 6 0.000012486 0.000012273 -0.000005464 11 1 0.000001433 -0.000007722 0.000003146 12 1 -0.000002493 -0.000011134 0.000008041 13 1 -0.000005728 -0.000003123 0.000004552 14 17 -0.011011958 -0.019762103 0.006755505 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762103 RMS 0.005144668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023610179 RMS 0.002951275 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 17 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-05 DEPred=-2.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.0454D-01 1.2155D-01 Trust test= 1.02D+00 RLast= 4.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02758 0.05303 Eigenvalues --- 0.05318 0.05342 0.05996 0.06012 0.06013 Eigenvalues --- 0.07899 0.07913 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16049 Eigenvalues --- 0.16576 0.21264 0.21308 0.29747 0.29765 Eigenvalues --- 0.30617 0.34017 0.34058 0.34231 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34399 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63748766D-03 Quartic linear search produced a step of 0.02225. Iteration 1 RMS(Cart)= 0.00013365 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83399 0.00000 -0.00006 0.00005 -0.00001 2.83398 R2 2.83403 0.00000 -0.00006 0.00005 -0.00001 2.83402 R3 2.83404 0.00000 -0.00006 0.00005 -0.00001 2.83403 R4 4.41440 -0.02361 0.00000 0.00000 0.00000 4.41440 R5 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06298 R6 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R7 2.08114 -0.00000 0.00001 -0.00000 0.00001 2.08115 R8 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R9 2.08101 0.00000 0.00001 0.00001 0.00002 2.08103 R10 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R11 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06298 R12 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R13 2.08117 -0.00000 0.00001 -0.00000 0.00001 2.08118 A1 2.03511 0.00000 0.00008 0.00002 0.00010 2.03521 A2 2.03553 0.00000 0.00008 0.00001 0.00008 2.03561 A3 1.75813 -0.00000 -0.00013 -0.00002 -0.00015 1.75798 A4 2.03541 0.00000 0.00008 0.00001 0.00009 2.03550 A5 1.75761 -0.00000 -0.00013 -0.00002 -0.00015 1.75746 A6 1.75838 -0.00000 -0.00013 -0.00002 -0.00015 1.75823 A7 1.95507 0.00000 0.00001 -0.00001 0.00001 1.95507 A8 1.95496 0.00000 0.00001 -0.00001 0.00001 1.95496 A9 1.86514 -0.00000 -0.00004 0.00004 0.00000 1.86514 A10 1.91963 -0.00000 0.00003 -0.00001 0.00002 1.91965 A11 1.88290 -0.00000 -0.00001 -0.00001 -0.00002 1.88288 A12 1.88248 -0.00000 -0.00001 -0.00001 -0.00002 1.88246 A13 1.95516 0.00000 0.00001 -0.00002 -0.00000 1.95516 A14 1.86534 -0.00000 -0.00004 0.00005 0.00001 1.86535 A15 1.95500 0.00000 0.00001 -0.00001 0.00001 1.95501 A16 1.88238 -0.00000 -0.00001 -0.00001 -0.00002 1.88236 A17 1.91976 -0.00000 0.00003 -0.00001 0.00002 1.91978 A18 1.88250 -0.00000 -0.00001 -0.00000 -0.00001 1.88248 A19 1.95500 0.00000 0.00001 -0.00001 0.00001 1.95500 A20 1.95505 0.00000 0.00001 -0.00001 0.00001 1.95505 A21 1.86530 0.00000 -0.00004 0.00005 0.00001 1.86531 A22 1.91960 -0.00000 0.00003 -0.00001 0.00002 1.91962 A23 1.88278 -0.00000 -0.00001 -0.00001 -0.00002 1.88276 A24 1.88245 -0.00000 -0.00001 -0.00002 -0.00003 1.88241 D1 -2.96673 0.00001 0.00017 0.00001 0.00018 -2.96655 D2 -0.80017 0.00001 0.00023 -0.00001 0.00022 -0.79995 D3 1.25786 0.00001 0.00020 0.00000 0.00020 1.25806 D4 0.79865 -0.00001 -0.00023 -0.00006 -0.00028 0.79836 D5 2.96520 -0.00001 -0.00017 -0.00008 -0.00025 2.96495 D6 -1.25995 -0.00001 -0.00020 -0.00007 -0.00026 -1.26022 D7 -1.08456 -0.00000 -0.00003 -0.00002 -0.00005 -1.08461 D8 1.08199 0.00000 0.00003 -0.00004 -0.00001 1.08198 D9 3.14002 0.00000 -0.00000 -0.00003 -0.00003 3.13999 D10 2.96486 -0.00001 -0.00018 -0.00014 -0.00032 2.96453 D11 -1.26018 -0.00001 -0.00021 -0.00014 -0.00035 -1.26052 D12 0.79802 -0.00001 -0.00024 -0.00012 -0.00035 0.79767 D13 -0.80047 0.00001 0.00022 -0.00008 0.00014 -0.80033 D14 1.25768 0.00001 0.00019 -0.00007 0.00011 1.25779 D15 -2.96731 0.00001 0.00016 -0.00005 0.00011 -2.96720 D16 1.08239 0.00000 0.00002 -0.00011 -0.00009 1.08230 D17 3.14054 -0.00000 -0.00001 -0.00011 -0.00012 3.14043 D18 -1.08445 -0.00000 -0.00004 -0.00008 -0.00012 -1.08457 D19 -2.96754 0.00001 0.00016 -0.00003 0.00014 -2.96740 D20 -0.80100 0.00001 0.00022 -0.00005 0.00018 -0.80083 D21 1.25714 0.00001 0.00019 -0.00005 0.00015 1.25728 D22 0.79794 -0.00001 -0.00023 -0.00010 -0.00033 0.79761 D23 2.96448 -0.00001 -0.00018 -0.00012 -0.00029 2.96419 D24 -1.26057 -0.00001 -0.00021 -0.00012 -0.00032 -1.26089 D25 -1.08447 -0.00000 -0.00004 -0.00006 -0.00010 -1.08457 D26 1.08207 0.00000 0.00002 -0.00008 -0.00006 1.08201 D27 3.14020 -0.00000 -0.00001 -0.00008 -0.00009 3.14011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.503188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4997 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4997 -DE/DX = 0.0 ! ! R4 R(1,14) 2.336 -DE/DX = -0.0236 ! ! R5 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1013 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1012 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.603 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.6272 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.7335 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.6202 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.7039 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.7475 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.017 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0108 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8646 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9865 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8823 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8584 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0226 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8761 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0133 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8526 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9942 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8591 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.013 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0159 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8739 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9851 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8754 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8562 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.9809 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.8465 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.07 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.7591 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.8935 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.19 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.1409 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9935 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.91 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.8739 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.2028 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.7231 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.8636 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.0597 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.0143 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0164 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9397 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.1343 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.0273 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.894 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.0285 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.7189 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.8522 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.2253 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.1355 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9978 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084404 -0.151587 0.051793 2 6 0 -0.009551 -0.016908 1.543531 3 1 0 1.021471 -0.005353 1.902190 4 1 0 -0.539113 0.868050 1.901528 5 1 0 -0.505887 -0.902883 1.969627 6 6 0 -1.431596 0.053464 -0.574401 7 1 0 -1.372037 0.115127 -1.662690 8 1 0 -2.040345 -0.827968 -0.319032 9 1 0 -1.937219 0.935873 -0.177633 10 6 0 0.796599 -1.191226 -0.574384 11 1 0 0.815639 -1.109767 -1.662859 12 1 0 1.813896 -1.157139 -0.179811 13 1 0 0.367000 -2.171893 -0.316266 14 17 0 1.019387 1.826504 -0.624446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499675 0.000000 3 H 2.160628 1.091685 0.000000 4 H 2.160542 1.091672 1.788367 0.000000 5 H 2.102423 1.101299 1.772832 1.772554 0.000000 6 C 1.499697 2.552020 3.486331 2.755051 2.871170 7 H 2.160692 3.486210 4.295552 3.736885 3.870438 8 H 2.102548 2.872470 3.871077 3.171917 2.756471 9 H 2.160585 2.754288 3.737033 2.506434 3.168669 10 C 1.499704 2.552345 2.755047 3.486386 2.872561 11 H 2.160605 3.486576 3.737869 4.295575 3.870941 12 H 2.160628 2.755901 2.507843 3.737648 3.172715 13 H 2.102586 2.871341 3.169192 3.870518 2.756379 14 Cl 2.364000 3.026054 3.120832 3.118991 4.062663 6 7 8 9 10 6 C 0.000000 7 H 1.091661 0.000000 8 H 1.101231 1.772422 0.000000 9 H 1.091662 1.788421 1.772502 0.000000 10 C 2.552274 2.755712 2.871483 3.486505 0.000000 11 H 2.754616 2.507248 3.168900 3.737480 1.091684 12 H 3.486327 3.737347 3.870776 4.295528 1.091670 13 H 2.872941 3.172943 2.757073 3.871286 1.101312 14 Cl 3.025474 3.118601 4.062198 3.119997 3.026356 11 12 13 14 11 H 0.000000 12 H 1.788349 0.000000 13 H 1.772766 1.772528 0.000000 14 Cl 3.121137 3.119466 4.062974 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4339818 2.4175143 2.4173200 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.1787997857 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.084404 -0.151587 0.051793 2 C 2 1.9255 1.100 -0.009551 -0.016908 1.543531 3 H 3 1.4430 1.100 1.021471 -0.005353 1.902190 4 H 4 1.4430 1.100 -0.539113 0.868050 1.901528 5 H 5 1.4430 1.100 -0.505887 -0.902883 1.969627 6 C 6 1.9255 1.100 -1.431596 0.053464 -0.574401 7 H 7 1.4430 1.100 -1.372037 0.115127 -1.662690 8 H 8 1.4430 1.100 -2.040345 -0.827968 -0.319032 9 H 9 1.4430 1.100 -1.937219 0.935873 -0.177633 10 C 10 1.9255 1.100 0.796599 -1.191226 -0.574384 11 H 11 1.4430 1.100 0.815639 -1.109767 -1.662859 12 H 12 1.4430 1.100 1.813896 -1.157139 -0.179811 13 H 13 1.4430 1.100 0.367000 -2.171893 -0.316266 14 Cl 14 1.9735 1.100 1.019387 1.826504 -0.624446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006556 0.011749 -0.004017 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3905643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 725 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 767 363. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -618.046017686 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009693645 0.017371075 -0.005937891 2 6 0.000550531 0.000992451 -0.000594913 3 1 -0.000011170 -0.000048258 0.000033010 4 1 -0.000035291 -0.000024380 0.000027394 5 1 -0.000046909 -0.000059308 -0.000186917 6 6 0.000794385 0.000985855 -0.000246281 7 1 -0.000022874 -0.000037390 -0.000011536 8 1 0.000156618 -0.000064467 0.000093193 9 1 -0.000034452 -0.000021789 0.000009375 10 6 0.000415179 0.001175663 -0.000238064 11 1 -0.000019514 -0.000058752 -0.000002764 12 1 -0.000003970 -0.000055957 0.000029380 13 1 -0.000151344 0.000090639 0.000105196 14 17 -0.011284832 -0.020245383 0.006920820 ------------------------------------------------------------------- Cartesian Forces: Max 0.020245383 RMS 0.004930843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024189265 RMS 0.003030755 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 18 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02758 0.05303 Eigenvalues --- 0.05318 0.05342 0.05996 0.06012 0.06013 Eigenvalues --- 0.07900 0.07914 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16049 Eigenvalues --- 0.16576 0.21269 0.21313 0.29747 0.29765 Eigenvalues --- 0.30617 0.34017 0.34058 0.34231 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34399 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95856043D-05 EMin= 3.63749978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365038 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00002525 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83398 -0.00062 0.00000 -0.00259 -0.00259 2.83139 R2 2.83402 -0.00062 0.00000 -0.00260 -0.00260 2.83142 R3 2.83403 -0.00061 0.00000 -0.00259 -0.00259 2.83144 R4 4.46731 -0.02419 0.00000 0.00000 0.00000 4.46731 R5 2.06298 0.00000 0.00000 -0.00018 -0.00018 2.06281 R6 2.06296 0.00000 0.00000 -0.00018 -0.00018 2.06278 R7 2.08115 -0.00000 0.00000 0.00049 0.00049 2.08164 R8 2.06294 0.00000 0.00000 -0.00019 -0.00019 2.06275 R9 2.08103 -0.00001 0.00000 0.00047 0.00047 2.08149 R10 2.06294 0.00000 0.00000 -0.00018 -0.00018 2.06276 R11 2.06298 0.00000 0.00000 -0.00018 -0.00018 2.06280 R12 2.06296 0.00001 0.00000 -0.00018 -0.00018 2.06278 R13 2.08118 -0.00000 0.00000 0.00047 0.00047 2.08165 A1 2.03521 0.00010 0.00000 0.00355 0.00349 2.03870 A2 2.03561 0.00009 0.00000 0.00347 0.00341 2.03902 A3 1.75798 -0.00016 0.00000 -0.00571 -0.00570 1.75228 A4 2.03550 0.00010 0.00000 0.00349 0.00344 2.03894 A5 1.75746 -0.00016 0.00000 -0.00576 -0.00575 1.75172 A6 1.75823 -0.00015 0.00000 -0.00566 -0.00565 1.75258 A7 1.95507 0.00008 0.00000 0.00060 0.00059 1.95567 A8 1.95496 0.00009 0.00000 0.00062 0.00062 1.95559 A9 1.86514 -0.00033 0.00000 -0.00171 -0.00171 1.86343 A10 1.91965 -0.00001 0.00000 0.00123 0.00123 1.92087 A11 1.88288 0.00008 0.00000 -0.00047 -0.00047 1.88241 A12 1.88246 0.00008 0.00000 -0.00046 -0.00046 1.88201 A13 1.95516 0.00008 0.00000 0.00060 0.00060 1.95577 A14 1.86535 -0.00033 0.00000 -0.00171 -0.00171 1.86364 A15 1.95501 0.00009 0.00000 0.00064 0.00064 1.95564 A16 1.88236 0.00008 0.00000 -0.00050 -0.00050 1.88186 A17 1.91978 -0.00001 0.00000 0.00122 0.00122 1.92100 A18 1.88248 0.00008 0.00000 -0.00044 -0.00044 1.88205 A19 1.95500 0.00009 0.00000 0.00065 0.00065 1.95566 A20 1.95505 0.00008 0.00000 0.00060 0.00059 1.95565 A21 1.86531 -0.00033 0.00000 -0.00174 -0.00174 1.86357 A22 1.91962 -0.00001 0.00000 0.00123 0.00123 1.92086 A23 1.88276 0.00008 0.00000 -0.00046 -0.00046 1.88231 A24 1.88241 0.00008 0.00000 -0.00047 -0.00047 1.88194 D1 -2.96655 0.00018 0.00000 0.00746 0.00746 -2.95908 D2 -0.79995 0.00030 0.00000 0.01001 0.01002 -0.78994 D3 1.25806 0.00024 0.00000 0.00875 0.00875 1.26681 D4 0.79836 -0.00030 0.00000 -0.01015 -0.01016 0.78820 D5 2.96495 -0.00018 0.00000 -0.00760 -0.00760 2.95735 D6 -1.26022 -0.00024 0.00000 -0.00886 -0.00887 -1.26909 D7 -1.08461 -0.00006 0.00000 -0.00139 -0.00139 -1.08600 D8 1.08198 0.00005 0.00000 0.00116 0.00116 1.08314 D9 3.13999 -0.00000 0.00000 -0.00010 -0.00010 3.13989 D10 2.96453 -0.00018 0.00000 -0.00792 -0.00792 2.95661 D11 -1.26052 -0.00024 0.00000 -0.00925 -0.00925 -1.26978 D12 0.79767 -0.00030 0.00000 -0.01048 -0.01048 0.78718 D13 -0.80033 0.00029 0.00000 0.00968 0.00969 -0.79064 D14 1.25779 0.00024 0.00000 0.00835 0.00836 1.26615 D15 -2.96720 0.00018 0.00000 0.00712 0.00713 -2.96007 D16 1.08230 0.00006 0.00000 0.00090 0.00090 1.08320 D17 3.14043 0.00000 0.00000 -0.00043 -0.00043 3.14000 D18 -1.08457 -0.00006 0.00000 -0.00166 -0.00166 -1.08623 D19 -2.96740 0.00018 0.00000 0.00714 0.00715 -2.96025 D20 -0.80083 0.00030 0.00000 0.00973 0.00973 -0.79109 D21 1.25728 0.00024 0.00000 0.00841 0.00842 1.26570 D22 0.79761 -0.00030 0.00000 -0.01049 -0.01050 0.78712 D23 2.96419 -0.00019 0.00000 -0.00791 -0.00791 2.95628 D24 -1.26089 -0.00024 0.00000 -0.00922 -0.00923 -1.27012 D25 -1.08457 -0.00006 0.00000 -0.00165 -0.00165 -1.08622 D26 1.08201 0.00006 0.00000 0.00093 0.00093 1.08294 D27 3.14011 -0.00000 0.00000 -0.00038 -0.00038 3.13973 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.012725 0.001800 NO RMS Displacement 0.003647 0.001200 NO Predicted change in Energy=-2.483129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088180 -0.158321 0.054101 2 6 0 -0.009234 -0.016365 1.543576 3 1 0 1.022456 -0.004367 1.900006 4 1 0 -0.538573 0.869492 1.899373 5 1 0 -0.504935 -0.901013 1.973823 6 6 0 -1.431481 0.054066 -0.574713 7 1 0 -1.369509 0.116581 -1.662720 8 1 0 -2.043637 -0.826057 -0.321921 9 1 0 -1.935164 0.937013 -0.176945 10 6 0 0.796984 -1.190887 -0.574618 11 1 0 0.814959 -1.107524 -1.662870 12 1 0 1.813890 -1.154371 -0.179517 13 1 0 0.370681 -2.173738 -0.318289 14 17 0 1.015584 1.819784 -0.622140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498305 0.000000 3 H 2.159764 1.091591 0.000000 4 H 2.159695 1.091575 1.788978 0.000000 5 H 2.100144 1.101559 1.772666 1.772389 0.000000 6 C 1.498323 2.552429 3.485607 2.753781 2.875013 7 H 2.159826 3.485450 4.292918 3.734413 3.873942 8 H 2.100256 2.876538 3.874669 3.173996 2.764717 9 H 2.159743 2.752877 3.734627 2.503222 3.170125 10 C 1.498331 2.552691 2.753621 3.485615 2.876381 11 H 2.159777 3.485860 3.735518 4.293043 3.874313 12 H 2.159760 2.754612 2.504654 3.735223 3.174588 13 H 2.100270 2.874914 3.170459 3.873761 2.764111 14 Cl 2.364000 3.018612 3.112683 3.110705 4.056320 6 7 8 9 10 6 C 0.000000 7 H 1.091562 0.000000 8 H 1.101479 1.772218 0.000000 9 H 1.091565 1.789023 1.772343 0.000000 10 C 2.552638 2.754475 2.875080 3.485791 0.000000 11 H 2.753156 2.504063 3.170007 3.735142 1.091589 12 H 3.485531 3.734868 3.874091 4.292936 1.091574 13 H 2.876917 3.175109 2.764994 3.874748 1.101561 14 Cl 3.017969 3.110044 4.055790 3.111976 3.018971 11 12 13 14 11 H 0.000000 12 H 1.788965 0.000000 13 H 1.772596 1.772348 0.000000 14 Cl 3.113278 3.111078 4.056654 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4327815 2.4269671 2.4268110 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 226.4007657570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.088180 -0.158321 0.054101 2 C 2 1.9255 1.100 -0.009234 -0.016365 1.543576 3 H 3 1.4430 1.100 1.022456 -0.004367 1.900006 4 H 4 1.4430 1.100 -0.538573 0.869492 1.899373 5 H 5 1.4430 1.100 -0.504935 -0.901013 1.973823 6 C 6 1.9255 1.100 -1.431481 0.054066 -0.574713 7 H 7 1.4430 1.100 -1.369509 0.116581 -1.662720 8 H 8 1.4430 1.100 -2.043637 -0.826057 -0.321921 9 H 9 1.4430 1.100 -1.935164 0.937013 -0.176945 10 C 10 1.9255 1.100 0.796984 -1.190887 -0.574618 11 H 11 1.4430 1.100 0.814959 -1.107524 -1.662870 12 H 12 1.4430 1.100 1.813890 -1.154371 -0.179517 13 H 13 1.4430 1.100 0.370681 -2.173738 -0.318289 14 Cl 14 1.9735 1.100 1.015584 1.819784 -0.622140 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.58D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002857 -0.005057 0.001736 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3912492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 821 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 891 601. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -618.046042936 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010833957 0.019419227 -0.006637822 2 6 0.000007331 0.000020238 -0.000002720 3 1 -0.000005263 -0.000004825 0.000005557 4 1 -0.000003180 0.000004394 -0.000001709 5 1 -0.000010120 0.000003905 -0.000001657 6 6 0.000011105 0.000026530 -0.000013123 7 1 0.000008492 0.000004133 -0.000006750 8 1 -0.000002120 0.000006109 -0.000006668 9 1 0.000004940 0.000007403 -0.000007570 10 6 0.000011982 0.000011397 -0.000004013 11 1 0.000002547 -0.000007462 0.000003656 12 1 -0.000002560 -0.000011467 0.000009472 13 1 -0.000005711 -0.000003229 0.000004656 14 17 -0.010851401 -0.019476352 0.006658693 ------------------------------------------------------------------- Cartesian Forces: Max 0.019476352 RMS 0.005070841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023268414 RMS 0.002908554 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 18 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-05 DEPred=-2.48D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 5.0454D-01 1.2006D-01 Trust test= 1.02D+00 RLast= 4.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02699 0.05293 Eigenvalues --- 0.05308 0.05332 0.06007 0.06022 0.06024 Eigenvalues --- 0.07939 0.07953 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16048 Eigenvalues --- 0.16586 0.21428 0.21473 0.29747 0.29765 Eigenvalues --- 0.30665 0.34017 0.34058 0.34234 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34400 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63746432D-03 Quartic linear search produced a step of 0.02048. Iteration 1 RMS(Cart)= 0.00012359 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83139 0.00000 -0.00005 0.00004 -0.00001 2.83137 R2 2.83142 0.00000 -0.00005 0.00004 -0.00001 2.83141 R3 2.83144 0.00000 -0.00005 0.00005 -0.00001 2.83143 R4 4.46731 -0.02327 0.00000 0.00000 -0.00000 4.46731 R5 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06281 R6 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R7 2.08164 -0.00000 0.00001 -0.00000 0.00001 2.08165 R8 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R9 2.08149 0.00000 0.00001 0.00001 0.00002 2.08151 R10 2.06276 0.00000 -0.00000 0.00000 -0.00000 2.06276 R11 2.06280 0.00000 -0.00000 0.00000 -0.00000 2.06280 R12 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06277 R13 2.08165 -0.00000 0.00001 -0.00000 0.00001 2.08166 A1 2.03870 0.00000 0.00007 0.00001 0.00008 2.03878 A2 2.03902 0.00000 0.00007 0.00000 0.00007 2.03909 A3 1.75228 -0.00000 -0.00012 -0.00002 -0.00014 1.75215 A4 2.03894 0.00000 0.00007 0.00002 0.00009 2.03902 A5 1.75172 -0.00000 -0.00012 -0.00002 -0.00013 1.75158 A6 1.75258 -0.00000 -0.00012 -0.00002 -0.00014 1.75244 A7 1.95567 0.00000 0.00001 -0.00000 0.00001 1.95568 A8 1.95559 0.00000 0.00001 -0.00001 0.00000 1.95559 A9 1.86343 -0.00000 -0.00003 0.00003 -0.00000 1.86343 A10 1.92087 -0.00000 0.00003 -0.00000 0.00002 1.92090 A11 1.88241 -0.00000 -0.00001 -0.00001 -0.00002 1.88240 A12 1.88201 -0.00000 -0.00001 -0.00001 -0.00002 1.88199 A13 1.95577 0.00000 0.00001 -0.00001 0.00000 1.95577 A14 1.86364 -0.00000 -0.00003 0.00004 0.00001 1.86365 A15 1.95564 0.00000 0.00001 -0.00001 0.00001 1.95565 A16 1.88186 -0.00000 -0.00001 -0.00001 -0.00002 1.88184 A17 1.92100 -0.00000 0.00002 -0.00001 0.00002 1.92101 A18 1.88205 -0.00000 -0.00001 -0.00001 -0.00002 1.88203 A19 1.95566 0.00000 0.00001 -0.00000 0.00001 1.95567 A20 1.95565 0.00000 0.00001 -0.00000 0.00001 1.95565 A21 1.86357 0.00000 -0.00004 0.00005 0.00001 1.86358 A22 1.92086 -0.00000 0.00003 -0.00000 0.00002 1.92088 A23 1.88231 -0.00000 -0.00001 -0.00001 -0.00002 1.88229 A24 1.88194 -0.00000 -0.00001 -0.00003 -0.00004 1.88191 D1 -2.95908 0.00000 0.00015 -0.00001 0.00014 -2.95894 D2 -0.78994 0.00001 0.00021 -0.00003 0.00018 -0.78976 D3 1.26681 0.00001 0.00018 -0.00002 0.00016 1.26697 D4 0.78820 -0.00001 -0.00021 -0.00007 -0.00028 0.78792 D5 2.95735 -0.00001 -0.00016 -0.00009 -0.00025 2.95710 D6 -1.26909 -0.00001 -0.00018 -0.00008 -0.00026 -1.26935 D7 -1.08600 -0.00000 -0.00003 -0.00004 -0.00007 -1.08607 D8 1.08314 0.00000 0.00002 -0.00005 -0.00003 1.08311 D9 3.13989 0.00000 -0.00000 -0.00005 -0.00005 3.13985 D10 2.95661 -0.00001 -0.00016 -0.00016 -0.00032 2.95629 D11 -1.26978 -0.00001 -0.00019 -0.00015 -0.00034 -1.27011 D12 0.78718 -0.00001 -0.00021 -0.00014 -0.00035 0.78683 D13 -0.79064 0.00001 0.00020 -0.00010 0.00009 -0.79055 D14 1.26615 0.00000 0.00017 -0.00009 0.00008 1.26623 D15 -2.96007 0.00000 0.00015 -0.00008 0.00006 -2.96001 D16 1.08320 0.00000 0.00002 -0.00013 -0.00012 1.08308 D17 3.14000 -0.00000 -0.00001 -0.00012 -0.00013 3.13987 D18 -1.08623 -0.00000 -0.00003 -0.00011 -0.00014 -1.08637 D19 -2.96025 0.00001 0.00015 -0.00001 0.00014 -2.96011 D20 -0.79109 0.00001 0.00020 -0.00002 0.00018 -0.79091 D21 1.26570 0.00001 0.00017 -0.00002 0.00015 1.26585 D22 0.78712 -0.00001 -0.00021 -0.00007 -0.00028 0.78684 D23 2.95628 -0.00000 -0.00016 -0.00008 -0.00024 2.95604 D24 -1.27012 -0.00001 -0.00019 -0.00008 -0.00027 -1.27039 D25 -1.08622 -0.00000 -0.00003 -0.00004 -0.00007 -1.08629 D26 1.08294 0.00000 0.00002 -0.00005 -0.00003 1.08291 D27 3.13973 -0.00000 -0.00001 -0.00006 -0.00007 3.13966 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.220538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4983 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4983 -DE/DX = 0.0 ! ! R4 R(1,14) 2.364 -DE/DX = -0.0233 ! ! R5 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1016 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1015 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8088 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.8274 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.3984 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.8224 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.3659 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.4154 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0515 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0469 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7669 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.058 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8544 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.831 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0571 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7788 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0501 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8225 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0651 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8334 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0508 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0504 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7748 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0569 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8482 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8273 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.5429 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.26 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.583 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.1608 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.4437 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.7133 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2234 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.0595 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9026 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.4014 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.7528 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.1023 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.3006 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.5453 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.5996 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0628 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9086 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.2363 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.6099 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.3262 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.5191 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.0986 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.3822 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.7724 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.2357 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0479 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089210 -0.160155 0.054727 2 6 0 -0.010158 -0.018017 1.544172 3 1 0 1.021552 -0.006048 1.900542 4 1 0 -0.539440 0.867903 1.899899 5 1 0 -0.505880 -0.902588 1.974564 6 6 0 -1.432443 0.052409 -0.574159 7 1 0 -1.370385 0.115071 -1.662153 8 1 0 -2.044684 -0.827719 -0.321551 9 1 0 -1.936117 0.935316 -0.176291 10 6 0 0.796072 -1.192580 -0.574053 11 1 0 0.813995 -1.109196 -1.662304 12 1 0 1.812980 -1.155963 -0.178970 13 1 0 0.369920 -2.175506 -0.317740 14 17 0 1.027639 1.841368 -0.629536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498298 0.000000 3 H 2.159762 1.091590 0.000000 4 H 2.159692 1.091575 1.788991 0.000000 5 H 2.100141 1.101564 1.772657 1.772382 0.000000 6 C 1.498318 2.552485 3.485636 2.753806 2.875156 7 H 2.159823 3.485462 4.292881 3.734359 3.874107 8 H 2.100263 2.876775 3.874874 3.174229 2.765079 9 H 2.159743 2.752844 3.734596 2.503160 3.170117 10 C 1.498328 2.552739 2.753601 3.485630 2.876564 11 H 2.159781 3.485884 3.735490 4.293017 3.874476 12 H 2.159762 2.754627 2.504602 3.735185 3.174747 13 H 2.100279 2.875054 3.170481 3.873912 2.764417 14 Cl 2.392000 3.042917 3.132775 3.130721 4.081949 6 7 8 9 10 6 C 0.000000 7 H 1.091562 0.000000 8 H 1.101488 1.772215 0.000000 9 H 1.091564 1.789033 1.772337 0.000000 10 C 2.552700 2.754532 2.875200 3.485830 0.000000 11 H 2.753156 2.504066 3.169999 3.735155 1.091588 12 H 3.485556 3.734858 3.874228 4.292921 1.091573 13 H 2.877128 3.175350 2.765295 3.874923 1.101566 14 Cl 3.042276 3.130002 4.081427 3.132125 3.043278 11 12 13 14 11 H 0.000000 12 H 1.788976 0.000000 13 H 1.772589 1.772329 0.000000 14 Cl 3.133382 3.131096 4.082290 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4325952 2.3908056 2.3906551 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.5511228042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.089210 -0.160155 0.054727 2 C 2 1.9255 1.100 -0.010158 -0.018017 1.544172 3 H 3 1.4430 1.100 1.021552 -0.006048 1.900542 4 H 4 1.4430 1.100 -0.539440 0.867903 1.899899 5 H 5 1.4430 1.100 -0.505880 -0.902588 1.974564 6 C 6 1.9255 1.100 -1.432443 0.052409 -0.574159 7 H 7 1.4430 1.100 -1.370385 0.115071 -1.662153 8 H 8 1.4430 1.100 -2.044684 -0.827719 -0.321551 9 H 9 1.4430 1.100 -1.936117 0.935316 -0.176291 10 C 10 1.9255 1.100 0.796072 -1.192580 -0.574053 11 H 11 1.4430 1.100 0.813995 -1.109196 -1.662304 12 H 12 1.4430 1.100 1.812980 -1.155963 -0.178970 13 H 13 1.4430 1.100 0.369920 -2.175506 -0.317740 14 Cl 14 1.9735 1.100 1.027639 1.841368 -0.629536 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.62D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006565 0.011762 -0.004026 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3912492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 882 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 893 621. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -618.044798866 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009538482 0.017092779 -0.005843429 2 6 0.000532150 0.000960907 -0.000589776 3 1 -0.000010592 -0.000049562 0.000034140 4 1 -0.000038026 -0.000025151 0.000028777 5 1 -0.000047408 -0.000057774 -0.000180222 6 6 0.000781834 0.000954316 -0.000234192 7 1 -0.000021117 -0.000038293 -0.000013681 8 1 0.000151118 -0.000062272 0.000088126 9 1 -0.000033685 -0.000018781 0.000009266 10 6 0.000395844 0.001149863 -0.000225968 11 1 -0.000018848 -0.000058878 -0.000003918 12 1 -0.000001272 -0.000052760 0.000031303 13 1 -0.000146291 0.000086838 0.000101771 14 17 -0.011082190 -0.019881231 0.006797803 ------------------------------------------------------------------- Cartesian Forces: Max 0.019881231 RMS 0.004846134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023754752 RMS 0.002976149 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 19 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02699 0.05293 Eigenvalues --- 0.05308 0.05332 0.06007 0.06022 0.06024 Eigenvalues --- 0.07940 0.07954 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16048 Eigenvalues --- 0.16586 0.21432 0.21477 0.29747 0.29765 Eigenvalues --- 0.30665 0.34017 0.34058 0.34234 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34400 0.34477 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72685849D-05 EMin= 3.63747580D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358817 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83137 -0.00060 0.00000 -0.00252 -0.00252 2.82885 R2 2.83141 -0.00060 0.00000 -0.00253 -0.00253 2.82888 R3 2.83143 -0.00060 0.00000 -0.00253 -0.00253 2.82890 R4 4.52022 -0.02375 0.00000 0.00000 0.00000 4.52022 R5 2.06281 0.00001 0.00000 -0.00017 -0.00017 2.06264 R6 2.06278 0.00000 0.00000 -0.00018 -0.00018 2.06260 R7 2.08165 -0.00000 0.00000 0.00048 0.00048 2.08214 R8 2.06275 0.00000 0.00000 -0.00018 -0.00018 2.06258 R9 2.08151 -0.00001 0.00000 0.00046 0.00046 2.08197 R10 2.06276 0.00000 0.00000 -0.00017 -0.00017 2.06258 R11 2.06280 0.00000 0.00000 -0.00017 -0.00017 2.06263 R12 2.06277 0.00001 0.00000 -0.00017 -0.00017 2.06261 R13 2.08166 -0.00000 0.00000 0.00046 0.00046 2.08212 A1 2.03878 0.00009 0.00000 0.00339 0.00334 2.04212 A2 2.03909 0.00008 0.00000 0.00329 0.00324 2.04233 A3 1.75215 -0.00015 0.00000 -0.00560 -0.00558 1.74656 A4 2.03902 0.00009 0.00000 0.00335 0.00329 2.04231 A5 1.75158 -0.00016 0.00000 -0.00567 -0.00565 1.74593 A6 1.75244 -0.00015 0.00000 -0.00557 -0.00555 1.74689 A7 1.95568 0.00008 0.00000 0.00059 0.00058 1.95626 A8 1.95559 0.00009 0.00000 0.00062 0.00062 1.95621 A9 1.86343 -0.00032 0.00000 -0.00166 -0.00166 1.86178 A10 1.92090 -0.00001 0.00000 0.00122 0.00122 1.92212 A11 1.88240 0.00008 0.00000 -0.00048 -0.00048 1.88191 A12 1.88199 0.00008 0.00000 -0.00048 -0.00048 1.88151 A13 1.95577 0.00008 0.00000 0.00058 0.00058 1.95635 A14 1.86365 -0.00032 0.00000 -0.00165 -0.00165 1.86200 A15 1.95565 0.00008 0.00000 0.00061 0.00061 1.95627 A16 1.88184 0.00008 0.00000 -0.00051 -0.00051 1.88133 A17 1.92101 -0.00001 0.00000 0.00120 0.00120 1.92222 A18 1.88203 0.00008 0.00000 -0.00043 -0.00043 1.88160 A19 1.95567 0.00009 0.00000 0.00065 0.00065 1.95632 A20 1.95565 0.00007 0.00000 0.00057 0.00057 1.95622 A21 1.86358 -0.00032 0.00000 -0.00169 -0.00169 1.86189 A22 1.92088 -0.00001 0.00000 0.00122 0.00122 1.92210 A23 1.88229 0.00008 0.00000 -0.00047 -0.00047 1.88182 A24 1.88191 0.00008 0.00000 -0.00048 -0.00048 1.88143 D1 -2.95894 0.00018 0.00000 0.00732 0.00732 -2.95162 D2 -0.78976 0.00029 0.00000 0.00986 0.00986 -0.77989 D3 1.26697 0.00023 0.00000 0.00860 0.00860 1.27558 D4 0.78792 -0.00029 0.00000 -0.01010 -0.01011 0.77781 D5 2.95710 -0.00018 0.00000 -0.00756 -0.00757 2.94954 D6 -1.26935 -0.00023 0.00000 -0.00882 -0.00883 -1.27817 D7 -1.08607 -0.00006 0.00000 -0.00143 -0.00144 -1.08750 D8 1.08311 0.00005 0.00000 0.00111 0.00111 1.08422 D9 3.13985 -0.00000 0.00000 -0.00015 -0.00015 3.13969 D10 2.95629 -0.00018 0.00000 -0.00777 -0.00778 2.94851 D11 -1.27011 -0.00023 0.00000 -0.00908 -0.00909 -1.27920 D12 0.78683 -0.00029 0.00000 -0.01028 -0.01029 0.77654 D13 -0.79055 0.00028 0.00000 0.00963 0.00963 -0.78092 D14 1.26623 0.00023 0.00000 0.00832 0.00832 1.27455 D15 -2.96001 0.00018 0.00000 0.00712 0.00712 -2.95289 D16 1.08308 0.00005 0.00000 0.00094 0.00094 1.08402 D17 3.13987 0.00000 0.00000 -0.00037 -0.00037 3.13949 D18 -1.08637 -0.00005 0.00000 -0.00157 -0.00157 -1.08795 D19 -2.96011 0.00018 0.00000 0.00691 0.00691 -2.95320 D20 -0.79091 0.00029 0.00000 0.00946 0.00947 -0.78144 D21 1.26585 0.00023 0.00000 0.00816 0.00816 1.27401 D22 0.78684 -0.00029 0.00000 -0.01053 -0.01054 0.77630 D23 2.95604 -0.00018 0.00000 -0.00797 -0.00798 2.94806 D24 -1.27039 -0.00024 0.00000 -0.00928 -0.00929 -1.27968 D25 -1.08629 -0.00005 0.00000 -0.00178 -0.00178 -1.08807 D26 1.08291 0.00005 0.00000 0.00078 0.00078 1.08368 D27 3.13966 -0.00000 0.00000 -0.00053 -0.00053 3.13913 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.012480 0.001800 NO RMS Displacement 0.003586 0.001200 NO Predicted change in Energy=-2.366997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092922 -0.166760 0.056989 2 6 0 -0.009863 -0.017522 1.544177 3 1 0 1.022498 -0.005201 1.898374 4 1 0 -0.538899 0.869286 1.897768 5 1 0 -0.504998 -0.900747 1.978640 6 6 0 -1.432298 0.053003 -0.574455 7 1 0 -1.367858 0.116450 -1.662172 8 1 0 -2.047927 -0.825789 -0.324372 9 1 0 -1.934042 0.936465 -0.175630 10 6 0 0.796431 -1.192212 -0.574264 11 1 0 0.813200 -1.107073 -1.662307 12 1 0 1.812979 -1.153101 -0.178742 13 1 0 0.373643 -2.177291 -0.319598 14 17 0 1.023897 1.834785 -0.627261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496964 0.000000 3 H 2.158926 1.091502 0.000000 4 H 2.158878 1.091482 1.789606 0.000000 5 H 2.097925 1.101819 1.772482 1.772205 0.000000 6 C 1.496979 2.552821 3.484866 2.752520 2.878857 7 H 2.158977 3.484648 4.290231 3.731904 3.877464 8 H 2.098047 2.880707 3.878334 3.176216 2.773105 9 H 2.158921 2.751416 3.732205 2.499984 3.171498 10 C 1.496992 2.552999 2.752098 3.484800 2.880276 11 H 2.158987 3.485125 3.733146 4.290490 3.877720 12 H 2.158911 2.753315 2.501389 3.732730 3.176633 13 H 2.098032 2.878427 3.171496 3.876994 2.771908 14 Cl 2.392000 3.035596 3.124801 3.122546 4.075706 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.101733 1.772009 0.000000 9 H 1.091472 1.789635 1.772183 0.000000 10 C 2.552998 2.753232 2.878730 3.485063 0.000000 11 H 2.751629 2.500804 3.170999 3.732773 1.091498 12 H 3.484695 3.732298 3.877491 4.290276 1.091484 13 H 2.881075 3.177511 2.773190 3.878352 1.101810 14 Cl 3.034869 3.121571 4.075107 3.124156 3.035995 11 12 13 14 11 H 0.000000 12 H 1.789593 0.000000 13 H 1.772412 1.772144 0.000000 14 Cl 3.125739 3.122705 4.076057 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4316146 2.3999608 2.3998480 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.7686495776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.092922 -0.166760 0.056989 2 C 2 1.9255 1.100 -0.009863 -0.017522 1.544177 3 H 3 1.4430 1.100 1.022498 -0.005201 1.898374 4 H 4 1.4430 1.100 -0.538899 0.869286 1.897768 5 H 5 1.4430 1.100 -0.504998 -0.900747 1.978640 6 C 6 1.9255 1.100 -1.432298 0.053003 -0.574455 7 H 7 1.4430 1.100 -1.367858 0.116450 -1.662172 8 H 8 1.4430 1.100 -2.047927 -0.825789 -0.324372 9 H 9 1.4430 1.100 -1.934042 0.936465 -0.175630 10 C 10 1.9255 1.100 0.796431 -1.192212 -0.574264 11 H 11 1.4430 1.100 0.813200 -1.107073 -1.662307 12 H 12 1.4430 1.100 1.812979 -1.153101 -0.178742 13 H 13 1.4430 1.100 0.373643 -2.177291 -0.319598 14 Cl 14 1.9735 1.100 1.023897 1.834785 -0.627261 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.62D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002809 -0.004957 0.001703 Rot= 1.000000 -0.000003 0.000001 -0.000003 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3905643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 793 108. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1119 548. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -618.044822886 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010654353 0.019096368 -0.006527667 2 6 0.000005417 0.000017809 -0.000001802 3 1 -0.000006422 -0.000004850 0.000006458 4 1 -0.000004565 0.000003051 -0.000001262 5 1 -0.000010956 0.000003568 -0.000002072 6 6 0.000010326 0.000025034 -0.000013750 7 1 0.000008420 0.000003266 -0.000006798 8 1 -0.000001538 0.000006239 -0.000007823 9 1 0.000004749 0.000006860 -0.000008476 10 6 0.000011490 0.000010389 -0.000003116 11 1 0.000003947 -0.000006881 0.000003988 12 1 -0.000002290 -0.000010687 0.000010686 13 1 -0.000004908 -0.000002725 0.000004358 14 17 -0.010668023 -0.019147441 0.006547276 ------------------------------------------------------------------- Cartesian Forces: Max 0.019147441 RMS 0.004985927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022875703 RMS 0.002859464 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 19 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.0454D-01 1.1859D-01 Trust test= 1.01D+00 RLast= 3.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02647 0.05282 Eigenvalues --- 0.05298 0.05323 0.06017 0.06033 0.06034 Eigenvalues --- 0.07978 0.07992 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16047 Eigenvalues --- 0.16595 0.21589 0.21635 0.29748 0.29765 Eigenvalues --- 0.30715 0.34017 0.34058 0.34237 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34401 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63760451D-03 Quartic linear search produced a step of 0.01833. Iteration 1 RMS(Cart)= 0.00009515 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82885 0.00000 -0.00005 0.00004 -0.00001 2.82884 R2 2.82888 0.00000 -0.00005 0.00004 -0.00000 2.82888 R3 2.82890 0.00000 -0.00005 0.00004 -0.00000 2.82890 R4 4.52022 -0.02288 0.00000 0.00000 0.00000 4.52022 R5 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R6 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R7 2.08214 -0.00000 0.00001 -0.00000 0.00001 2.08214 R8 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R9 2.08197 0.00000 0.00001 0.00001 0.00001 2.08199 R10 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R11 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R12 2.06261 0.00000 -0.00000 0.00000 -0.00000 2.06260 R13 2.08212 -0.00000 0.00001 -0.00000 0.00001 2.08213 A1 2.04212 0.00000 0.00006 0.00001 0.00007 2.04219 A2 2.04233 -0.00000 0.00006 -0.00000 0.00006 2.04239 A3 1.74656 -0.00000 -0.00010 -0.00001 -0.00012 1.74645 A4 2.04231 0.00000 0.00006 0.00002 0.00008 2.04239 A5 1.74593 -0.00000 -0.00010 -0.00001 -0.00012 1.74581 A6 1.74689 -0.00000 -0.00010 -0.00002 -0.00012 1.74677 A7 1.95626 0.00000 0.00001 0.00000 0.00001 1.95627 A8 1.95621 0.00000 0.00001 -0.00000 0.00001 1.95622 A9 1.86178 -0.00000 -0.00003 0.00002 -0.00001 1.86177 A10 1.92212 -0.00000 0.00002 -0.00000 0.00002 1.92214 A11 1.88191 -0.00000 -0.00001 -0.00001 -0.00002 1.88189 A12 1.88151 -0.00000 -0.00001 -0.00001 -0.00002 1.88149 A13 1.95635 0.00000 0.00001 -0.00000 0.00001 1.95636 A14 1.86200 -0.00000 -0.00003 0.00003 0.00000 1.86200 A15 1.95627 0.00000 0.00001 -0.00000 0.00001 1.95628 A16 1.88133 -0.00000 -0.00001 -0.00001 -0.00002 1.88131 A17 1.92222 -0.00000 0.00002 -0.00001 0.00002 1.92223 A18 1.88160 -0.00000 -0.00001 -0.00001 -0.00002 1.88158 A19 1.95632 0.00000 0.00001 0.00000 0.00001 1.95633 A20 1.95622 0.00000 0.00001 -0.00001 0.00000 1.95623 A21 1.86189 0.00000 -0.00003 0.00004 0.00001 1.86190 A22 1.92210 -0.00000 0.00002 -0.00000 0.00002 1.92212 A23 1.88182 -0.00000 -0.00001 -0.00001 -0.00002 1.88181 A24 1.88143 -0.00000 -0.00001 -0.00002 -0.00003 1.88139 D1 -2.95162 0.00000 0.00013 0.00000 0.00014 -2.95148 D2 -0.77989 0.00001 0.00018 0.00000 0.00018 -0.77971 D3 1.27558 0.00000 0.00016 0.00000 0.00016 1.27574 D4 0.77781 -0.00001 -0.00019 -0.00005 -0.00024 0.77758 D5 2.94954 -0.00000 -0.00014 -0.00005 -0.00019 2.94935 D6 -1.27817 -0.00001 -0.00016 -0.00005 -0.00021 -1.27839 D7 -1.08750 -0.00000 -0.00003 -0.00001 -0.00004 -1.08755 D8 1.08422 0.00000 0.00002 -0.00002 0.00000 1.08422 D9 3.13969 0.00000 -0.00000 -0.00002 -0.00002 3.13967 D10 2.94851 -0.00000 -0.00014 -0.00007 -0.00022 2.94830 D11 -1.27920 -0.00000 -0.00017 -0.00007 -0.00023 -1.27944 D12 0.77654 -0.00001 -0.00019 -0.00006 -0.00025 0.77629 D13 -0.78092 0.00001 0.00018 -0.00002 0.00015 -0.78076 D14 1.27455 0.00000 0.00015 -0.00002 0.00013 1.27469 D15 -2.95289 0.00000 0.00013 -0.00002 0.00011 -2.95277 D16 1.08402 0.00000 0.00002 -0.00005 -0.00004 1.08399 D17 3.13949 -0.00000 -0.00001 -0.00005 -0.00005 3.13944 D18 -1.08795 -0.00000 -0.00003 -0.00004 -0.00007 -1.08802 D19 -2.95320 0.00000 0.00013 0.00002 0.00015 -2.95305 D20 -0.78144 0.00001 0.00017 0.00001 0.00019 -0.78125 D21 1.27401 0.00000 0.00015 0.00000 0.00015 1.27416 D22 0.77630 -0.00001 -0.00019 -0.00003 -0.00023 0.77608 D23 2.94806 -0.00000 -0.00015 -0.00004 -0.00018 2.94787 D24 -1.27968 -0.00001 -0.00017 -0.00005 -0.00022 -1.27990 D25 -1.08807 -0.00000 -0.00003 -0.00001 -0.00004 -1.08812 D26 1.08368 0.00000 0.00001 -0.00002 -0.00000 1.08368 D27 3.13913 -0.00000 -0.00001 -0.00003 -0.00004 3.13910 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-9.243903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,6) 1.497 -DE/DX = 0.0 ! ! R3 R(1,10) 1.497 -DE/DX = 0.0 ! ! R4 R(1,14) 2.392 -DE/DX = -0.0229 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1017 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0915 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0048 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.017 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.0707 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.016 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.0344 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.0895 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0854 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0827 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6719 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1291 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8257 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8026 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0905 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6849 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0858 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7923 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.135 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8075 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0887 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0834 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6787 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1282 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8205 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.1154 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.6847 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.0852 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 44.5654 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.9961 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.234 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3094 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.1213 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8912 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.9373 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.293 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.4925 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.7432 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.0266 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.1879 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.11 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8797 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.3348 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.2057 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.7733 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.9952 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 44.4789 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.9113 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.3202 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.3419 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0905 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093939 -0.168572 0.057606 2 6 0 -0.010788 -0.019182 1.544770 3 1 0 1.021591 -0.006872 1.898917 4 1 0 -0.539794 0.867663 1.898312 5 1 0 -0.505924 -0.902354 1.979349 6 6 0 -1.433260 0.051349 -0.573899 7 1 0 -1.368763 0.114862 -1.661608 8 1 0 -2.048977 -0.827421 -0.323923 9 1 0 -1.934972 0.934805 -0.175026 10 6 0 0.795521 -1.193896 -0.573702 11 1 0 0.812266 -1.108729 -1.661742 12 1 0 1.812062 -1.154711 -0.178172 13 1 0 0.372853 -2.179040 -0.319070 14 17 0 1.035963 1.856393 -0.634664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496959 0.000000 3 H 2.158930 1.091502 0.000000 4 H 2.158881 1.091482 1.789618 0.000000 5 H 2.097919 1.101823 1.772472 1.772195 0.000000 6 C 1.496978 2.552873 3.484896 2.752540 2.878989 7 H 2.158983 3.484670 4.290215 3.731880 3.877601 8 H 2.098051 2.880882 3.878492 3.176361 2.773390 9 H 2.158926 2.751413 3.732192 2.499953 3.171540 10 C 1.496990 2.553039 2.752086 3.484816 2.880421 11 H 2.158995 3.485147 3.733122 4.290475 3.877855 12 H 2.158912 2.753314 2.501335 3.732694 3.176734 13 H 2.098038 2.878553 3.171536 3.877126 2.772167 14 Cl 2.420000 3.059967 3.144995 3.142700 4.101361 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.101741 1.772002 0.000000 9 H 1.091471 1.789644 1.772176 0.000000 10 C 2.553057 2.753273 2.878865 3.485098 0.000000 11 H 2.751648 2.500812 3.171058 3.732784 1.091497 12 H 3.484723 3.732297 3.877627 4.290263 1.091483 13 H 2.881253 3.177675 2.773475 3.878510 1.101814 14 Cl 3.059238 3.141696 4.100765 3.144368 3.060359 11 12 13 14 11 H 0.000000 12 H 1.789605 0.000000 13 H 1.772405 1.772125 0.000000 14 Cl 3.145930 3.142842 4.101711 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4314439 2.3642885 2.3641782 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.9295101033 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.093939 -0.168572 0.057606 2 C 2 1.9255 1.100 -0.010788 -0.019182 1.544770 3 H 3 1.4430 1.100 1.021591 -0.006872 1.898917 4 H 4 1.4430 1.100 -0.539794 0.867663 1.898312 5 H 5 1.4430 1.100 -0.505924 -0.902354 1.979349 6 C 6 1.9255 1.100 -1.433260 0.051349 -0.573899 7 H 7 1.4430 1.100 -1.368763 0.114862 -1.661608 8 H 8 1.4430 1.100 -2.048977 -0.827421 -0.323923 9 H 9 1.4430 1.100 -1.934972 0.934805 -0.175026 10 C 10 1.9255 1.100 0.795521 -1.193896 -0.573702 11 H 11 1.4430 1.100 0.812266 -1.108729 -1.661742 12 H 12 1.4430 1.100 1.812062 -1.154711 -0.178172 13 H 13 1.4430 1.100 0.372853 -2.179040 -0.319070 14 Cl 14 1.9735 1.100 1.035963 1.856393 -0.634664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.65D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006575 0.011781 -0.004034 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3926208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 701 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 891 601. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -618.043601591 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009364835 0.016782173 -0.005738244 2 6 0.000512788 0.000928047 -0.000584305 3 1 -0.000010063 -0.000050910 0.000034990 4 1 -0.000040870 -0.000024685 0.000029365 5 1 -0.000047137 -0.000056506 -0.000173518 6 6 0.000769018 0.000922657 -0.000221964 7 1 -0.000017736 -0.000037645 -0.000016768 8 1 0.000145477 -0.000060664 0.000083541 9 1 -0.000032969 -0.000016130 0.000009851 10 6 0.000377107 0.001124373 -0.000214411 11 1 -0.000017860 -0.000057416 -0.000005175 12 1 0.000002060 -0.000048792 0.000032245 13 1 -0.000140316 0.000083285 0.000098143 14 17 -0.010864333 -0.019487786 0.006666248 ------------------------------------------------------------------- Cartesian Forces: Max 0.019487786 RMS 0.004753561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023286182 RMS 0.002917318 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 20 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02647 0.05282 Eigenvalues --- 0.05298 0.05323 0.06017 0.06033 0.06034 Eigenvalues --- 0.07979 0.07992 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16047 Eigenvalues --- 0.16595 0.21592 0.21638 0.29748 0.29765 Eigenvalues --- 0.30715 0.34017 0.34058 0.34237 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34401 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.51054007D-05 EMin= 3.63761434D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353244 RMS(Int)= 0.00001724 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82884 -0.00059 0.00000 -0.00246 -0.00246 2.82639 R2 2.82888 -0.00059 0.00000 -0.00247 -0.00247 2.82641 R3 2.82890 -0.00059 0.00000 -0.00246 -0.00246 2.82644 R4 4.57314 -0.02329 0.00000 0.00000 0.00000 4.57314 R5 2.06264 0.00001 0.00000 -0.00016 -0.00016 2.06248 R6 2.06260 0.00001 0.00000 -0.00016 -0.00016 2.06244 R7 2.08214 -0.00000 0.00000 0.00047 0.00047 2.08261 R8 2.06258 0.00001 0.00000 -0.00016 -0.00016 2.06241 R9 2.08199 -0.00001 0.00000 0.00046 0.00046 2.08245 R10 2.06258 0.00001 0.00000 -0.00016 -0.00016 2.06242 R11 2.06263 0.00001 0.00000 -0.00016 -0.00016 2.06247 R12 2.06260 0.00001 0.00000 -0.00016 -0.00016 2.06245 R13 2.08213 -0.00000 0.00000 0.00045 0.00045 2.08258 A1 2.04219 0.00009 0.00000 0.00324 0.00318 2.04538 A2 2.04239 0.00007 0.00000 0.00313 0.00307 2.04546 A3 1.74645 -0.00014 0.00000 -0.00549 -0.00547 1.74097 A4 2.04239 0.00009 0.00000 0.00321 0.00315 2.04555 A5 1.74581 -0.00015 0.00000 -0.00558 -0.00556 1.74025 A6 1.74677 -0.00014 0.00000 -0.00547 -0.00545 1.74131 A7 1.95627 0.00008 0.00000 0.00057 0.00057 1.95684 A8 1.95622 0.00008 0.00000 0.00061 0.00061 1.95683 A9 1.86177 -0.00031 0.00000 -0.00160 -0.00160 1.86017 A10 1.92214 -0.00001 0.00000 0.00121 0.00121 1.92335 A11 1.88189 0.00008 0.00000 -0.00049 -0.00050 1.88140 A12 1.88149 0.00007 0.00000 -0.00049 -0.00049 1.88100 A13 1.95636 0.00008 0.00000 0.00056 0.00056 1.95692 A14 1.86200 -0.00031 0.00000 -0.00158 -0.00158 1.86042 A15 1.95628 0.00008 0.00000 0.00059 0.00059 1.95686 A16 1.88131 0.00008 0.00000 -0.00051 -0.00051 1.88080 A17 1.92223 -0.00001 0.00000 0.00119 0.00119 1.92342 A18 1.88158 0.00008 0.00000 -0.00043 -0.00043 1.88114 A19 1.95633 0.00008 0.00000 0.00065 0.00065 1.95698 A20 1.95623 0.00007 0.00000 0.00054 0.00054 1.95677 A21 1.86190 -0.00031 0.00000 -0.00163 -0.00163 1.86027 A22 1.92212 -0.00001 0.00000 0.00121 0.00121 1.92333 A23 1.88181 0.00007 0.00000 -0.00047 -0.00047 1.88133 A24 1.88139 0.00008 0.00000 -0.00049 -0.00049 1.88090 D1 -2.95148 0.00017 0.00000 0.00716 0.00717 -2.94431 D2 -0.77971 0.00028 0.00000 0.00968 0.00968 -0.77003 D3 1.27574 0.00023 0.00000 0.00843 0.00844 1.28418 D4 0.77758 -0.00028 0.00000 -0.01006 -0.01006 0.76751 D5 2.94935 -0.00017 0.00000 -0.00754 -0.00755 2.94180 D6 -1.27839 -0.00023 0.00000 -0.00879 -0.00879 -1.28718 D7 -1.08755 -0.00006 0.00000 -0.00149 -0.00149 -1.08904 D8 1.08422 0.00005 0.00000 0.00102 0.00102 1.08525 D9 3.13967 -0.00000 0.00000 -0.00022 -0.00022 3.13945 D10 2.94830 -0.00017 0.00000 -0.00761 -0.00761 2.94068 D11 -1.27944 -0.00022 0.00000 -0.00889 -0.00890 -1.28834 D12 0.77629 -0.00028 0.00000 -0.01007 -0.01007 0.76621 D13 -0.78076 0.00028 0.00000 0.00959 0.00959 -0.77117 D14 1.27469 0.00022 0.00000 0.00830 0.00831 1.28299 D15 -2.95277 0.00017 0.00000 0.00713 0.00713 -2.94564 D16 1.08399 0.00005 0.00000 0.00100 0.00100 1.08498 D17 3.13944 0.00000 0.00000 -0.00029 -0.00029 3.13915 D18 -1.08802 -0.00005 0.00000 -0.00146 -0.00146 -1.08948 D19 -2.95305 0.00017 0.00000 0.00665 0.00665 -2.94640 D20 -0.78125 0.00028 0.00000 0.00917 0.00917 -0.77208 D21 1.27416 0.00022 0.00000 0.00787 0.00788 1.28204 D22 0.77608 -0.00028 0.00000 -0.01058 -0.01059 0.76549 D23 2.94787 -0.00018 0.00000 -0.00807 -0.00807 2.93980 D24 -1.27990 -0.00023 0.00000 -0.00936 -0.00937 -1.28927 D25 -1.08812 -0.00005 0.00000 -0.00193 -0.00193 -1.09005 D26 1.08368 0.00005 0.00000 0.00059 0.00059 1.08427 D27 3.13910 -0.00000 0.00000 -0.00071 -0.00071 3.13839 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.012246 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-2.258585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097588 -0.175052 0.059820 2 6 0 -0.010521 -0.018740 1.544739 3 1 0 1.022491 -0.006178 1.896768 4 1 0 -0.539241 0.868997 1.896193 5 1 0 -0.505131 -0.900541 1.983316 6 6 0 -1.433087 0.051935 -0.574180 7 1 0 -1.366238 0.116154 -1.661619 8 1 0 -2.052183 -0.825461 -0.326660 9 1 0 -1.932864 0.935974 -0.174403 10 6 0 0.795859 -1.193503 -0.573896 11 1 0 0.811346 -1.106732 -1.661742 12 1 0 1.812077 -1.151738 -0.178031 13 1 0 0.376642 -2.180772 -0.320755 14 17 0 1.032277 1.849949 -0.632403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495659 0.000000 3 H 2.158118 1.091419 0.000000 4 H 2.158093 1.091395 1.790234 0.000000 5 H 2.095773 1.102072 1.772287 1.772010 0.000000 6 C 1.495672 2.553136 3.484081 2.751235 2.882551 7 H 2.158153 3.483804 4.287552 3.729440 3.880815 8 H 2.095911 2.884670 3.881814 3.178248 2.781187 9 H 2.158119 2.749969 3.729815 2.496806 3.172847 10 C 1.495689 2.553219 2.750506 3.483926 2.884049 11 H 2.158232 3.484352 3.730790 4.287948 3.880990 12 H 2.158080 2.751996 2.498108 3.730211 3.178675 13 H 2.095863 2.881726 3.172284 3.880051 2.779436 14 Cl 2.420000 3.052764 3.137197 3.134603 4.095217 6 7 8 9 10 6 C 0.000000 7 H 1.091383 0.000000 8 H 1.101985 1.771800 0.000000 9 H 1.091386 1.790246 1.772025 0.000000 10 C 2.553295 2.751909 2.882347 3.484278 0.000000 11 H 2.750051 2.497463 3.171965 3.730351 1.091411 12 H 3.483798 3.729647 3.880857 4.287556 1.091399 13 H 2.885190 3.179845 2.781384 3.881925 1.102054 14 Cl 3.051928 3.133402 4.094533 3.136428 3.053182 11 12 13 14 11 H 0.000000 12 H 1.790220 0.000000 13 H 1.772223 1.771934 0.000000 14 Cl 3.138521 3.134433 4.095570 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4306713 2.3731631 2.3730714 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 225.1426421713 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.097588 -0.175052 0.059820 2 C 2 1.9255 1.100 -0.010521 -0.018740 1.544739 3 H 3 1.4430 1.100 1.022491 -0.006178 1.896768 4 H 4 1.4430 1.100 -0.539241 0.868997 1.896193 5 H 5 1.4430 1.100 -0.505131 -0.900541 1.983316 6 C 6 1.9255 1.100 -1.433087 0.051935 -0.574180 7 H 7 1.4430 1.100 -1.366238 0.116154 -1.661619 8 H 8 1.4430 1.100 -2.052183 -0.825461 -0.326660 9 H 9 1.4430 1.100 -1.932864 0.935974 -0.174403 10 C 10 1.9255 1.100 0.795859 -1.193503 -0.573896 11 H 11 1.4430 1.100 0.811346 -1.106732 -1.661742 12 H 12 1.4430 1.100 1.812077 -1.151738 -0.178031 13 H 13 1.4430 1.100 0.376642 -2.180772 -0.320755 14 Cl 14 1.9735 1.100 1.032277 1.849949 -0.632403 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.66D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002765 -0.004861 0.001676 Rot= 1.000000 -0.000008 0.000003 -0.000006 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3933075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1136 1024. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1137 967. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -618.043624497 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010456286 0.018740392 -0.006405886 2 6 0.000003445 0.000015580 -0.000000775 3 1 -0.000007605 -0.000004934 0.000007377 4 1 -0.000006150 0.000001665 -0.000000756 5 1 -0.000011417 0.000002620 -0.000002559 6 6 0.000009625 0.000023256 -0.000014379 7 1 0.000008870 0.000003392 -0.000006995 8 1 -0.000000288 0.000006724 -0.000009419 9 1 0.000004276 0.000005927 -0.000009009 10 6 0.000011322 0.000010171 -0.000002887 11 1 0.000005566 -0.000005526 0.000004101 12 1 -0.000001724 -0.000009218 0.000011473 13 1 -0.000003575 -0.000001987 0.000003577 14 17 -0.010468633 -0.018788063 0.006426136 ------------------------------------------------------------------- Cartesian Forces: Max 0.018788063 RMS 0.004892786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022447240 RMS 0.002805906 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 20 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D-01 1.1711D-01 Trust test= 1.01D+00 RLast= 3.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02598 0.05272 Eigenvalues --- 0.05288 0.05313 0.06027 0.06042 0.06044 Eigenvalues --- 0.08015 0.08028 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16047 Eigenvalues --- 0.16602 0.21746 0.21794 0.29749 0.29765 Eigenvalues --- 0.30768 0.34017 0.34059 0.34240 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34401 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63778048D-03 Quartic linear search produced a step of 0.01761. Iteration 1 RMS(Cart)= 0.00008715 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82639 0.00000 -0.00004 0.00004 -0.00000 2.82638 R2 2.82641 0.00000 -0.00004 0.00004 0.00000 2.82641 R3 2.82644 0.00000 -0.00004 0.00004 -0.00000 2.82644 R4 4.57314 -0.02245 0.00000 0.00000 0.00000 4.57314 R5 2.06248 0.00000 -0.00000 0.00000 -0.00000 2.06248 R6 2.06244 0.00000 -0.00000 0.00000 -0.00000 2.06244 R7 2.08261 -0.00000 0.00001 -0.00000 0.00001 2.08262 R8 2.06241 0.00000 -0.00000 0.00000 -0.00000 2.06241 R9 2.08245 0.00000 0.00001 0.00000 0.00001 2.08246 R10 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06242 R11 2.06247 0.00000 -0.00000 0.00000 -0.00000 2.06247 R12 2.06245 0.00000 -0.00000 0.00000 -0.00000 2.06244 R13 2.08258 -0.00000 0.00001 -0.00000 0.00001 2.08259 A1 2.04538 0.00000 0.00006 0.00001 0.00007 2.04544 A2 2.04546 -0.00000 0.00005 -0.00000 0.00005 2.04551 A3 1.74097 -0.00000 -0.00010 -0.00001 -0.00011 1.74087 A4 2.04555 0.00000 0.00006 0.00002 0.00007 2.04562 A5 1.74025 -0.00000 -0.00010 -0.00002 -0.00011 1.74014 A6 1.74131 -0.00000 -0.00010 -0.00002 -0.00012 1.74120 A7 1.95684 0.00000 0.00001 0.00000 0.00001 1.95685 A8 1.95683 0.00000 0.00001 0.00000 0.00001 1.95684 A9 1.86017 -0.00000 -0.00003 0.00002 -0.00001 1.86016 A10 1.92335 -0.00000 0.00002 -0.00000 0.00002 1.92336 A11 1.88140 -0.00000 -0.00001 -0.00001 -0.00002 1.88138 A12 1.88100 -0.00000 -0.00001 -0.00001 -0.00002 1.88098 A13 1.95692 0.00000 0.00001 0.00000 0.00001 1.95693 A14 1.86042 -0.00000 -0.00003 0.00003 -0.00000 1.86042 A15 1.95686 0.00000 0.00001 -0.00000 0.00001 1.95687 A16 1.88080 -0.00000 -0.00001 -0.00001 -0.00002 1.88078 A17 1.92342 -0.00000 0.00002 -0.00001 0.00002 1.92344 A18 1.88114 -0.00000 -0.00001 -0.00001 -0.00002 1.88112 A19 1.95698 0.00000 0.00001 0.00001 0.00002 1.95699 A20 1.95677 0.00000 0.00001 -0.00001 0.00000 1.95677 A21 1.86027 0.00000 -0.00003 0.00003 0.00000 1.86028 A22 1.92333 -0.00000 0.00002 -0.00000 0.00002 1.92335 A23 1.88133 -0.00000 -0.00001 -0.00001 -0.00001 1.88132 A24 1.88090 -0.00000 -0.00001 -0.00002 -0.00003 1.88087 D1 -2.94431 0.00000 0.00013 0.00003 0.00016 -2.94416 D2 -0.77003 0.00001 0.00017 0.00003 0.00020 -0.76983 D3 1.28418 0.00000 0.00015 0.00003 0.00018 1.28435 D4 0.76751 -0.00001 -0.00018 -0.00002 -0.00020 0.76731 D5 2.94180 -0.00000 -0.00013 -0.00003 -0.00016 2.94164 D6 -1.28718 -0.00001 -0.00015 -0.00003 -0.00018 -1.28736 D7 -1.08904 -0.00000 -0.00003 0.00001 -0.00002 -1.08906 D8 1.08525 0.00000 0.00002 0.00000 0.00002 1.08527 D9 3.13945 0.00000 -0.00000 0.00001 0.00000 3.13945 D10 2.94068 -0.00000 -0.00013 -0.00004 -0.00018 2.94050 D11 -1.28834 -0.00000 -0.00016 -0.00004 -0.00020 -1.28853 D12 0.76621 -0.00000 -0.00018 -0.00004 -0.00022 0.76600 D13 -0.77117 0.00000 0.00017 0.00000 0.00017 -0.77100 D14 1.28299 0.00000 0.00015 0.00001 0.00015 1.28315 D15 -2.94564 0.00000 0.00013 0.00001 0.00013 -2.94551 D16 1.08498 0.00000 0.00002 -0.00002 -0.00001 1.08498 D17 3.13915 -0.00000 -0.00001 -0.00002 -0.00002 3.13912 D18 -1.08948 -0.00000 -0.00003 -0.00002 -0.00005 -1.08953 D19 -2.94640 0.00000 0.00012 0.00002 0.00014 -2.94626 D20 -0.77208 0.00001 0.00016 0.00002 0.00018 -0.77190 D21 1.28204 0.00000 0.00014 0.00001 0.00015 1.28218 D22 0.76549 -0.00001 -0.00019 -0.00003 -0.00021 0.76527 D23 2.93980 -0.00000 -0.00014 -0.00003 -0.00017 2.93963 D24 -1.28927 -0.00001 -0.00016 -0.00004 -0.00021 -1.28947 D25 -1.09005 -0.00000 -0.00003 -0.00000 -0.00004 -1.09008 D26 1.08427 0.00000 0.00001 -0.00001 0.00000 1.08428 D27 3.13839 -0.00000 -0.00001 -0.00002 -0.00003 3.13836 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-8.224839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4957 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4957 -DE/DX = 0.0 ! ! R4 R(1,14) 2.42 -DE/DX = -0.0224 ! ! R5 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1021 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.102 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1914 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.1964 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.7504 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.2012 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.7091 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.77 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1188 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1182 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.5798 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1996 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7963 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7734 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.123 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.5943 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.12 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7619 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.204 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7816 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1265 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1148 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.5858 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1985 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7924 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.6968 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.1194 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.5779 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.9753 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.5526 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.7501 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3973 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.18 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8773 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.4887 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.8163 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.9009 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.1849 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.5101 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.7727 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.165 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.86 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.4228 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.8161 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.2369 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.4553 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.8592 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.4383 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.8695 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.455 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1242 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098600 -0.176857 0.060433 2 6 0 -0.011446 -0.020405 1.545330 3 1 0 1.021582 -0.007832 1.897313 4 1 0 -0.540156 0.867353 1.896745 5 1 0 -0.506036 -0.902167 1.984016 6 6 0 -1.434045 0.050283 -0.573625 7 1 0 -1.367150 0.114542 -1.661058 8 1 0 -2.053234 -0.827077 -0.326185 9 1 0 -1.933783 0.934329 -0.173818 10 6 0 0.794947 -1.195186 -0.573334 11 1 0 0.810419 -1.108388 -1.661178 12 1 0 1.811156 -1.153354 -0.177456 13 1 0 0.375841 -2.182515 -0.320229 14 17 0 1.044346 1.871567 -0.639806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495658 0.000000 3 H 2.158125 1.091419 0.000000 4 H 2.158098 1.091394 1.790244 0.000000 5 H 2.095769 1.102075 1.772278 1.771999 0.000000 6 C 1.495673 2.553186 3.484109 2.751249 2.882688 7 H 2.158163 3.483830 4.287542 3.729425 3.880951 8 H 2.095914 2.884821 3.881958 3.178351 2.781455 9 H 2.158125 2.749976 3.729803 2.496780 3.172921 10 C 1.495688 2.553257 2.750503 3.483943 2.884174 11 H 2.158243 3.484374 3.730773 4.287939 3.881111 12 H 2.158079 2.751989 2.498062 3.730179 3.178748 13 H 2.095868 2.881844 3.172336 3.880170 2.779666 14 Cl 2.448000 3.077186 3.157472 3.154867 4.120889 6 7 8 9 10 6 C 0.000000 7 H 1.091382 0.000000 8 H 1.101990 1.771791 0.000000 9 H 1.091385 1.790254 1.772015 0.000000 10 C 2.553351 2.751944 2.882486 3.484310 0.000000 11 H 2.750074 2.497471 3.172042 3.730359 1.091411 12 H 3.483823 3.729647 3.880991 4.287540 1.091398 13 H 2.885357 3.179986 2.781664 3.882077 1.102057 14 Cl 3.076342 3.153634 4.120199 3.156709 3.077596 11 12 13 14 11 H 0.000000 12 H 1.790231 0.000000 13 H 1.772216 1.771916 0.000000 14 Cl 3.158806 3.154665 4.121239 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4305071 2.3379937 2.3378991 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.3141166050 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.098600 -0.176857 0.060433 2 C 2 1.9255 1.100 -0.011446 -0.020405 1.545330 3 H 3 1.4430 1.100 1.021582 -0.007832 1.897313 4 H 4 1.4430 1.100 -0.540156 0.867353 1.896745 5 H 5 1.4430 1.100 -0.506036 -0.902167 1.984016 6 C 6 1.9255 1.100 -1.434045 0.050283 -0.573625 7 H 7 1.4430 1.100 -1.367150 0.114542 -1.661058 8 H 8 1.4430 1.100 -2.053234 -0.827077 -0.326185 9 H 9 1.4430 1.100 -1.933783 0.934329 -0.173818 10 C 10 1.9255 1.100 0.794947 -1.195186 -0.573334 11 H 11 1.4430 1.100 0.810419 -1.108388 -1.661178 12 H 12 1.4430 1.100 1.811156 -1.153354 -0.177456 13 H 13 1.4430 1.100 0.375841 -2.182515 -0.320229 14 Cl 14 1.9735 1.100 1.044346 1.871567 -0.639806 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006578 0.011788 -0.004036 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3953712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 784 314. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 253 84. Error on total polarization charges = 0.00916 SCF Done: E(RB3LYP) = -618.042427675 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009178222 0.016448031 -0.005624500 2 6 0.000492353 0.000893675 -0.000577294 3 1 -0.000009620 -0.000052823 0.000035918 4 1 -0.000043792 -0.000024177 0.000029420 5 1 -0.000046467 -0.000055633 -0.000167211 6 6 0.000754948 0.000890746 -0.000210179 7 1 -0.000013657 -0.000036150 -0.000020287 8 1 0.000140241 -0.000059275 0.000078583 9 1 -0.000032601 -0.000013675 0.000011100 10 6 0.000358083 0.001097634 -0.000203146 11 1 -0.000016378 -0.000054013 -0.000006733 12 1 0.000005679 -0.000044405 0.000032744 13 1 -0.000133729 0.000080319 0.000094162 14 17 -0.010633282 -0.019070254 0.006527423 ------------------------------------------------------------------- Cartesian Forces: Max 0.019070254 RMS 0.004654824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022789216 RMS 0.002854951 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 21 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02598 0.05271 Eigenvalues --- 0.05288 0.05313 0.06027 0.06042 0.06044 Eigenvalues --- 0.08016 0.08029 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16047 Eigenvalues --- 0.16602 0.21749 0.21797 0.29749 0.29765 Eigenvalues --- 0.30768 0.34017 0.34059 0.34240 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34401 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29760049D-05 EMin= 3.63778920D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00347937 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82638 -0.00057 0.00000 -0.00239 -0.00239 2.82399 R2 2.82641 -0.00058 0.00000 -0.00240 -0.00240 2.82401 R3 2.82644 -0.00057 0.00000 -0.00239 -0.00239 2.82405 R4 4.62605 -0.02279 0.00000 0.00000 0.00000 4.62605 R5 2.06248 0.00001 0.00000 -0.00015 -0.00015 2.06234 R6 2.06244 0.00001 0.00000 -0.00015 -0.00015 2.06228 R7 2.08262 -0.00001 0.00000 0.00046 0.00046 2.08308 R8 2.06241 0.00001 0.00000 -0.00015 -0.00015 2.06226 R9 2.08246 -0.00001 0.00000 0.00045 0.00045 2.08291 R10 2.06242 0.00001 0.00000 -0.00015 -0.00015 2.06227 R11 2.06247 0.00001 0.00000 -0.00015 -0.00015 2.06231 R12 2.06244 0.00001 0.00000 -0.00015 -0.00015 2.06230 R13 2.08259 -0.00000 0.00000 0.00044 0.00044 2.08303 A1 2.04544 0.00008 0.00000 0.00309 0.00303 2.04848 A2 2.04551 0.00007 0.00000 0.00297 0.00292 2.04843 A3 1.74087 -0.00014 0.00000 -0.00538 -0.00536 1.73550 A4 2.04562 0.00008 0.00000 0.00307 0.00301 2.04863 A5 1.74014 -0.00015 0.00000 -0.00548 -0.00547 1.73467 A6 1.74120 -0.00013 0.00000 -0.00536 -0.00535 1.73585 A7 1.95685 0.00007 0.00000 0.00055 0.00055 1.95741 A8 1.95684 0.00008 0.00000 0.00059 0.00059 1.95743 A9 1.86016 -0.00030 0.00000 -0.00153 -0.00153 1.85863 A10 1.92336 -0.00001 0.00000 0.00120 0.00120 1.92456 A11 1.88138 0.00007 0.00000 -0.00051 -0.00051 1.88087 A12 1.88098 0.00007 0.00000 -0.00050 -0.00050 1.88048 A13 1.95693 0.00007 0.00000 0.00053 0.00053 1.95746 A14 1.86042 -0.00029 0.00000 -0.00152 -0.00152 1.85890 A15 1.95687 0.00007 0.00000 0.00056 0.00056 1.95743 A16 1.88078 0.00008 0.00000 -0.00051 -0.00051 1.88027 A17 1.92344 -0.00001 0.00000 0.00117 0.00117 1.92461 A18 1.88112 0.00008 0.00000 -0.00043 -0.00043 1.88069 A19 1.95699 0.00008 0.00000 0.00063 0.00063 1.95763 A20 1.95677 0.00007 0.00000 0.00052 0.00052 1.95729 A21 1.86028 -0.00030 0.00000 -0.00157 -0.00157 1.85871 A22 1.92335 -0.00001 0.00000 0.00119 0.00119 1.92453 A23 1.88132 0.00007 0.00000 -0.00047 -0.00047 1.88085 A24 1.88087 0.00008 0.00000 -0.00050 -0.00050 1.88037 D1 -2.94416 0.00017 0.00000 0.00700 0.00701 -2.93715 D2 -0.76983 0.00027 0.00000 0.00948 0.00948 -0.76035 D3 1.28435 0.00022 0.00000 0.00826 0.00826 1.29261 D4 0.76731 -0.00027 0.00000 -0.01001 -0.01001 0.75730 D5 2.94164 -0.00017 0.00000 -0.00753 -0.00754 2.93410 D6 -1.28736 -0.00022 0.00000 -0.00875 -0.00876 -1.29612 D7 -1.08906 -0.00006 0.00000 -0.00155 -0.00155 -1.09061 D8 1.08527 0.00005 0.00000 0.00092 0.00092 1.08619 D9 3.13945 -0.00000 0.00000 -0.00030 -0.00030 3.13916 D10 2.94050 -0.00017 0.00000 -0.00746 -0.00746 2.93304 D11 -1.28853 -0.00022 0.00000 -0.00871 -0.00872 -1.29725 D12 0.76600 -0.00027 0.00000 -0.00987 -0.00987 0.75613 D13 -0.77100 0.00027 0.00000 0.00952 0.00952 -0.76148 D14 1.28315 0.00022 0.00000 0.00826 0.00827 1.29142 D15 -2.94551 0.00017 0.00000 0.00711 0.00712 -2.93839 D16 1.08498 0.00005 0.00000 0.00104 0.00104 1.08601 D17 3.13912 0.00000 0.00000 -0.00022 -0.00022 3.13890 D18 -1.08953 -0.00005 0.00000 -0.00137 -0.00137 -1.09090 D19 -2.94626 0.00016 0.00000 0.00640 0.00640 -2.93986 D20 -0.77190 0.00027 0.00000 0.00887 0.00887 -0.76303 D21 1.28218 0.00021 0.00000 0.00758 0.00759 1.28977 D22 0.76527 -0.00027 0.00000 -0.01062 -0.01062 0.75465 D23 2.93963 -0.00017 0.00000 -0.00815 -0.00815 2.93148 D24 -1.28947 -0.00022 0.00000 -0.00943 -0.00944 -1.29891 D25 -1.09008 -0.00005 0.00000 -0.00207 -0.00207 -1.09215 D26 1.08428 0.00005 0.00000 0.00040 0.00040 1.08468 D27 3.13836 -0.00000 0.00000 -0.00088 -0.00088 3.13748 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.012012 0.001800 NO RMS Displacement 0.003477 0.001200 NO Predicted change in Energy=-2.151873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102183 -0.183214 0.062599 2 6 0 -0.011206 -0.020016 1.545267 3 1 0 1.022438 -0.007291 1.895187 4 1 0 -0.539584 0.868649 1.894631 5 1 0 -0.505335 -0.900372 1.987885 6 6 0 -1.433846 0.050858 -0.573893 7 1 0 -1.364628 0.115763 -1.661062 8 1 0 -2.056395 -0.825097 -0.328852 9 1 0 -1.931651 0.935506 -0.173221 10 6 0 0.795262 -1.194772 -0.573513 11 1 0 0.809379 -1.106513 -1.661177 12 1 0 1.811183 -1.150277 -0.177402 13 1 0 0.379691 -2.184196 -0.321745 14 17 0 1.040716 1.865264 -0.637558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494394 0.000000 3 H 2.157336 1.091341 0.000000 4 H 2.157331 1.091313 1.790861 0.000000 5 H 2.093698 1.102317 1.772083 1.771809 0.000000 6 C 1.494402 2.553383 3.483256 2.749927 2.886118 7 H 2.157351 3.482920 4.284873 3.726995 3.884035 8 H 2.093846 2.888473 3.885147 3.180153 2.789036 9 H 2.157336 2.748514 3.727441 2.493659 3.174146 10 C 1.494422 2.553364 2.748854 3.482995 2.887730 11 H 2.157506 3.483549 3.728459 4.285410 3.884149 12 H 2.157263 2.750669 2.494827 3.727665 3.180751 13 H 2.093765 2.884824 3.172826 3.882944 2.786730 14 Cl 2.448000 3.070105 3.149857 3.146835 4.114848 6 7 8 9 10 6 C 0.000000 7 H 1.091302 0.000000 8 H 1.102230 1.771594 0.000000 9 H 1.091306 1.790856 1.771865 0.000000 10 C 2.553530 2.750525 2.885908 3.483442 0.000000 11 H 2.748409 2.494046 3.172845 3.727882 1.091330 12 H 3.482836 3.726913 3.884178 4.284777 1.091321 13 H 2.889284 3.182174 2.789573 3.885473 1.102292 14 Cl 3.069134 3.145473 4.114055 3.148814 3.070533 11 12 13 14 11 H 0.000000 12 H 1.790842 0.000000 13 H 1.772036 1.771721 0.000000 14 Cl 3.151630 3.146244 4.115194 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4299283 2.3465969 2.3464864 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 224.5227251349 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.102183 -0.183214 0.062599 2 C 2 1.9255 1.100 -0.011206 -0.020016 1.545267 3 H 3 1.4430 1.100 1.022438 -0.007291 1.895187 4 H 4 1.4430 1.100 -0.539584 0.868649 1.894631 5 H 5 1.4430 1.100 -0.505335 -0.900372 1.987885 6 C 6 1.9255 1.100 -1.433846 0.050858 -0.573893 7 H 7 1.4430 1.100 -1.364628 0.115763 -1.661062 8 H 8 1.4430 1.100 -2.056395 -0.825097 -0.328852 9 H 9 1.4430 1.100 -1.931651 0.935506 -0.173221 10 C 10 1.9255 1.100 0.795262 -1.194772 -0.573513 11 H 11 1.4430 1.100 0.809379 -1.106513 -1.661177 12 H 12 1.4430 1.100 1.811183 -1.150277 -0.177402 13 H 13 1.4430 1.100 0.379691 -2.184196 -0.321745 14 Cl 14 1.9735 1.100 1.040716 1.865264 -0.637558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002721 -0.004765 0.001649 Rot= 1.000000 -0.000013 0.000005 -0.000008 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3946827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 886 422. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 879 637. Error on total polarization charges = 0.00916 SCF Done: E(RB3LYP) = -618.042449489 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010244930 0.018361411 -0.006275200 2 6 0.000001295 0.000013022 0.000000211 3 1 -0.000009048 -0.000005661 0.000008412 4 1 -0.000008047 -0.000000363 0.000000064 5 1 -0.000012219 0.000000649 -0.000003367 6 6 0.000009133 0.000021923 -0.000014784 7 1 0.000009863 0.000004213 -0.000007203 8 1 0.000000433 0.000005992 -0.000011284 9 1 0.000003800 0.000005040 -0.000009265 10 6 0.000011405 0.000010109 -0.000003227 11 1 0.000007491 -0.000003338 0.000004082 12 1 -0.000000664 -0.000007012 0.000011853 13 1 -0.000002075 -0.000001386 0.000002191 14 17 -0.010256296 -0.018404598 0.006297518 ------------------------------------------------------------------- Cartesian Forces: Max 0.018404598 RMS 0.004793498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021990438 RMS 0.002748806 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 21 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-05 DEPred=-2.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1555D-01 Trust test= 1.01D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02551 0.05261 Eigenvalues --- 0.05279 0.05304 0.06037 0.06052 0.06054 Eigenvalues --- 0.08051 0.08064 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16046 Eigenvalues --- 0.16609 0.21901 0.21949 0.29750 0.29765 Eigenvalues --- 0.30824 0.34017 0.34059 0.34242 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34402 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63784672D-03 Quartic linear search produced a step of 0.01684. Iteration 1 RMS(Cart)= 0.00008357 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82399 0.00000 -0.00004 0.00004 -0.00000 2.82399 R2 2.82401 0.00000 -0.00004 0.00004 0.00000 2.82401 R3 2.82405 0.00000 -0.00004 0.00004 0.00000 2.82405 R4 4.62605 -0.02199 0.00000 0.00000 0.00000 4.62605 R5 2.06234 0.00000 -0.00000 0.00000 -0.00000 2.06234 R6 2.06228 0.00000 -0.00000 0.00000 -0.00000 2.06228 R7 2.08308 -0.00000 0.00001 -0.00000 0.00000 2.08308 R8 2.06226 0.00000 -0.00000 0.00000 -0.00000 2.06226 R9 2.08291 0.00000 0.00001 0.00000 0.00001 2.08292 R10 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R11 2.06231 0.00000 -0.00000 0.00000 -0.00000 2.06231 R12 2.06230 0.00000 -0.00000 0.00000 -0.00000 2.06230 R13 2.08303 -0.00000 0.00001 -0.00000 0.00001 2.08304 A1 2.04848 0.00000 0.00005 0.00001 0.00006 2.04853 A2 2.04843 -0.00000 0.00005 -0.00000 0.00005 2.04848 A3 1.73550 -0.00000 -0.00009 -0.00001 -0.00010 1.73540 A4 2.04863 0.00000 0.00005 0.00002 0.00007 2.04870 A5 1.73467 -0.00000 -0.00009 -0.00002 -0.00011 1.73456 A6 1.73585 -0.00000 -0.00009 -0.00002 -0.00011 1.73574 A7 1.95741 0.00000 0.00001 0.00000 0.00001 1.95742 A8 1.95743 0.00000 0.00001 0.00000 0.00001 1.95744 A9 1.85863 -0.00000 -0.00003 0.00002 -0.00001 1.85863 A10 1.92456 -0.00000 0.00002 -0.00000 0.00002 1.92457 A11 1.88087 -0.00000 -0.00001 -0.00001 -0.00002 1.88085 A12 1.88048 -0.00000 -0.00001 -0.00001 -0.00002 1.88047 A13 1.95746 0.00000 0.00001 0.00000 0.00001 1.95747 A14 1.85890 -0.00000 -0.00003 0.00003 -0.00000 1.85890 A15 1.95743 0.00000 0.00001 -0.00000 0.00001 1.95744 A16 1.88027 -0.00000 -0.00001 -0.00001 -0.00002 1.88026 A17 1.92461 -0.00000 0.00002 -0.00001 0.00001 1.92463 A18 1.88069 -0.00000 -0.00001 -0.00001 -0.00002 1.88067 A19 1.95763 0.00000 0.00001 0.00001 0.00002 1.95765 A20 1.95729 -0.00000 0.00001 -0.00001 -0.00000 1.95729 A21 1.85871 0.00000 -0.00003 0.00003 0.00000 1.85872 A22 1.92453 -0.00000 0.00002 -0.00000 0.00002 1.92455 A23 1.88085 -0.00000 -0.00001 -0.00001 -0.00001 1.88083 A24 1.88037 -0.00000 -0.00001 -0.00002 -0.00003 1.88034 D1 -2.93715 0.00000 0.00012 0.00003 0.00015 -2.93700 D2 -0.76035 0.00001 0.00016 0.00003 0.00019 -0.76016 D3 1.29261 0.00000 0.00014 0.00003 0.00017 1.29278 D4 0.75730 -0.00001 -0.00017 -0.00002 -0.00019 0.75712 D5 2.93410 -0.00000 -0.00013 -0.00002 -0.00015 2.93396 D6 -1.29612 -0.00000 -0.00015 -0.00002 -0.00017 -1.29628 D7 -1.09061 -0.00000 -0.00003 0.00001 -0.00002 -1.09062 D8 1.08619 0.00000 0.00002 0.00001 0.00002 1.08621 D9 3.13916 -0.00000 -0.00001 0.00001 0.00000 3.13916 D10 2.93304 -0.00000 -0.00013 -0.00003 -0.00015 2.93289 D11 -1.29725 -0.00000 -0.00015 -0.00002 -0.00017 -1.29742 D12 0.75613 -0.00000 -0.00017 -0.00002 -0.00019 0.75594 D13 -0.76148 0.00000 0.00016 0.00002 0.00018 -0.76130 D14 1.29142 0.00000 0.00014 0.00002 0.00016 1.29158 D15 -2.93839 0.00000 0.00012 0.00002 0.00014 -2.93825 D16 1.08601 0.00000 0.00002 -0.00001 0.00001 1.08602 D17 3.13890 -0.00000 -0.00000 -0.00001 -0.00001 3.13890 D18 -1.09090 -0.00000 -0.00002 -0.00000 -0.00003 -1.09093 D19 -2.93986 0.00000 0.00011 0.00000 0.00011 -2.93975 D20 -0.76303 0.00000 0.00015 -0.00000 0.00015 -0.76288 D21 1.28977 0.00000 0.00013 -0.00001 0.00011 1.28989 D22 0.75465 -0.00000 -0.00018 -0.00005 -0.00022 0.75442 D23 2.93148 -0.00000 -0.00014 -0.00005 -0.00019 2.93129 D24 -1.29891 -0.00001 -0.00016 -0.00006 -0.00022 -1.29913 D25 -1.09215 -0.00000 -0.00003 -0.00002 -0.00005 -1.09220 D26 1.08468 0.00000 0.00001 -0.00002 -0.00002 1.08466 D27 3.13748 -0.00000 -0.00001 -0.00003 -0.00005 3.13743 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-7.285921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4944 -DE/DX = 0.0 ! ! R4 R(1,14) 2.448 -DE/DX = -0.022 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.369 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.3664 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.4369 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.3781 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.3893 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.4569 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1512 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1525 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.4917 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.2691 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7661 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7438 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1542 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.5072 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1527 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7318 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2721 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7555 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1637 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1444 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.4964 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2677 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7645 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7373 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.2864 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.5649 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.0613 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.3903 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.1117 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.2621 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.4872 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.2342 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8604 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.051 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.327 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.3229 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.6294 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.9926 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.3574 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.2239 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8459 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5041 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.4413 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.7182 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.8985 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.2382 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.9613 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.422 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.5755 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1475 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103190 -0.185012 0.063210 2 6 0 -0.012134 -0.021687 1.545859 3 1 0 1.021524 -0.008951 1.895738 4 1 0 -0.540505 0.866995 1.895188 5 1 0 -0.506243 -0.902009 1.988574 6 6 0 -1.434801 0.049209 -0.573339 7 1 0 -1.365539 0.114139 -1.660503 8 1 0 -2.057445 -0.826704 -0.328365 9 1 0 -1.932560 0.933872 -0.172647 10 6 0 0.794349 -1.196455 -0.572952 11 1 0 0.808438 -1.108185 -1.660615 12 1 0 1.810267 -1.151879 -0.176842 13 1 0 0.378896 -2.185936 -0.321199 14 17 0 1.052784 1.886894 -0.644961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494393 0.000000 3 H 2.157344 1.091341 0.000000 4 H 2.157338 1.091313 1.790870 0.000000 5 H 2.093696 1.102319 1.772073 1.771799 0.000000 6 C 1.494404 2.553430 3.483282 2.749939 2.886249 7 H 2.157360 3.482945 4.284865 3.726984 3.884161 8 H 2.093851 2.888609 3.885279 3.180237 2.789283 9 H 2.157343 2.748525 3.727431 2.493639 3.174227 10 C 1.494422 2.553401 2.748855 3.483013 2.887846 11 H 2.157518 3.483574 3.728453 4.285408 3.884259 12 H 2.157261 2.750669 2.494792 3.727639 3.180830 13 H 2.093771 2.884924 3.172861 3.883048 2.786932 14 Cl 2.476000 3.094579 3.170230 3.167195 4.140538 6 7 8 9 10 6 C 0.000000 7 H 1.091301 0.000000 8 H 1.102234 1.771584 0.000000 9 H 1.091305 1.790863 1.771855 0.000000 10 C 2.553584 2.750553 2.886047 3.483471 0.000000 11 H 2.748427 2.494043 3.172917 3.727883 1.091329 12 H 3.482857 3.726902 3.884314 4.284756 1.091320 13 H 2.889454 3.182315 2.789860 3.885627 1.102295 14 Cl 3.093589 3.165797 4.139730 3.169166 3.094998 11 12 13 14 11 H 0.000000 12 H 1.790852 0.000000 13 H 1.772029 1.771705 0.000000 14 Cl 3.172027 3.166553 4.140881 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4297720 2.3119250 2.3118092 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.7046157055 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.103190 -0.185012 0.063210 2 C 2 1.9255 1.100 -0.012134 -0.021687 1.545859 3 H 3 1.4430 1.100 1.021524 -0.008951 1.895738 4 H 4 1.4430 1.100 -0.540505 0.866995 1.895188 5 H 5 1.4430 1.100 -0.506243 -0.902009 1.988574 6 C 6 1.9255 1.100 -1.434801 0.049209 -0.573339 7 H 7 1.4430 1.100 -1.365539 0.114139 -1.660503 8 H 8 1.4430 1.100 -2.057445 -0.826704 -0.328365 9 H 9 1.4430 1.100 -1.932560 0.933872 -0.172647 10 C 10 1.9255 1.100 0.794349 -1.196455 -0.572952 11 H 11 1.4430 1.100 0.808438 -1.108185 -1.660615 12 H 12 1.4430 1.100 1.810267 -1.151879 -0.176842 13 H 13 1.4430 1.100 0.378896 -2.185936 -0.321199 14 Cl 14 1.9735 1.100 1.052784 1.886894 -0.644961 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.72D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006579 0.011795 -0.004037 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 3981312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 120 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 120 106. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -618.041278518 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008981456 0.016095783 -0.005503604 2 6 0.000471873 0.000859323 -0.000569048 3 1 -0.000009294 -0.000055414 0.000036898 4 1 -0.000046872 -0.000023786 0.000029007 5 1 -0.000045877 -0.000055485 -0.000161381 6 6 0.000739850 0.000858357 -0.000198576 7 1 -0.000009604 -0.000034260 -0.000024004 8 1 0.000135388 -0.000057973 0.000073211 9 1 -0.000032828 -0.000011909 0.000013029 10 6 0.000338976 0.001069971 -0.000192645 11 1 -0.000014409 -0.000048519 -0.000008682 12 1 0.000008353 -0.000041521 0.000033307 13 1 -0.000126711 0.000077845 0.000089731 14 17 -0.010390300 -0.018632414 0.006382757 ------------------------------------------------------------------- Cartesian Forces: Max 0.018632414 RMS 0.004551049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022268016 RMS 0.002789559 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 22 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02551 0.05261 Eigenvalues --- 0.05279 0.05304 0.06037 0.06052 0.06054 Eigenvalues --- 0.08052 0.08064 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16046 Eigenvalues --- 0.16609 0.21904 0.21952 0.29750 0.29765 Eigenvalues --- 0.30824 0.34017 0.34059 0.34242 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34402 0.34478 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07835769D-05 EMin= 3.63785445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00341591 RMS(Int)= 0.00001585 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001118 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82399 -0.00056 0.00000 -0.00232 -0.00232 2.82167 R2 2.82401 -0.00056 0.00000 -0.00233 -0.00233 2.82168 R3 2.82405 -0.00056 0.00000 -0.00232 -0.00232 2.82172 R4 4.67896 -0.02227 0.00000 0.00000 0.00000 4.67896 R5 2.06234 0.00001 0.00000 -0.00014 -0.00014 2.06220 R6 2.06228 0.00001 0.00000 -0.00014 -0.00014 2.06214 R7 2.08308 -0.00001 0.00000 0.00044 0.00044 2.08352 R8 2.06226 0.00001 0.00000 -0.00014 -0.00014 2.06212 R9 2.08292 -0.00001 0.00000 0.00044 0.00044 2.08336 R10 2.06227 0.00001 0.00000 -0.00014 -0.00014 2.06213 R11 2.06231 0.00001 0.00000 -0.00014 -0.00014 2.06217 R12 2.06230 0.00001 0.00000 -0.00014 -0.00014 2.06216 R13 2.08304 -0.00000 0.00000 0.00043 0.00043 2.08347 A1 2.04853 0.00008 0.00000 0.00293 0.00288 2.05142 A2 2.04848 0.00007 0.00000 0.00282 0.00277 2.05124 A3 1.73540 -0.00013 0.00000 -0.00527 -0.00525 1.73015 A4 2.04870 0.00008 0.00000 0.00292 0.00287 2.05157 A5 1.73456 -0.00014 0.00000 -0.00537 -0.00536 1.72920 A6 1.73574 -0.00013 0.00000 -0.00524 -0.00523 1.73051 A7 1.95742 0.00007 0.00000 0.00054 0.00054 1.95796 A8 1.95744 0.00007 0.00000 0.00056 0.00056 1.95800 A9 1.85863 -0.00028 0.00000 -0.00147 -0.00147 1.85716 A10 1.92457 -0.00001 0.00000 0.00118 0.00118 1.92576 A11 1.88085 0.00007 0.00000 -0.00052 -0.00052 1.88034 A12 1.88047 0.00007 0.00000 -0.00049 -0.00049 1.87997 A13 1.95747 0.00007 0.00000 0.00051 0.00051 1.95798 A14 1.85890 -0.00028 0.00000 -0.00146 -0.00146 1.85744 A15 1.95744 0.00007 0.00000 0.00054 0.00054 1.95798 A16 1.88026 0.00007 0.00000 -0.00050 -0.00050 1.87975 A17 1.92463 -0.00000 0.00000 0.00116 0.00116 1.92579 A18 1.88067 0.00007 0.00000 -0.00044 -0.00044 1.88023 A19 1.95765 0.00008 0.00000 0.00062 0.00062 1.95826 A20 1.95729 0.00006 0.00000 0.00050 0.00050 1.95778 A21 1.85872 -0.00029 0.00000 -0.00151 -0.00151 1.85721 A22 1.92455 -0.00001 0.00000 0.00117 0.00117 1.92572 A23 1.88083 0.00007 0.00000 -0.00046 -0.00046 1.88037 A24 1.88034 0.00007 0.00000 -0.00051 -0.00051 1.87983 D1 -2.93700 0.00016 0.00000 0.00681 0.00682 -2.93018 D2 -0.76016 0.00026 0.00000 0.00924 0.00924 -0.75092 D3 1.29278 0.00021 0.00000 0.00805 0.00805 1.30083 D4 0.75712 -0.00026 0.00000 -0.00994 -0.00994 0.74718 D5 2.93396 -0.00016 0.00000 -0.00751 -0.00751 2.92644 D6 -1.29628 -0.00021 0.00000 -0.00870 -0.00871 -1.30499 D7 -1.09062 -0.00006 0.00000 -0.00162 -0.00162 -1.09224 D8 1.08621 0.00005 0.00000 0.00081 0.00081 1.08702 D9 3.13916 -0.00000 0.00000 -0.00038 -0.00038 3.13878 D10 2.93289 -0.00016 0.00000 -0.00732 -0.00732 2.92557 D11 -1.29742 -0.00021 0.00000 -0.00855 -0.00855 -1.30597 D12 0.75594 -0.00026 0.00000 -0.00968 -0.00968 0.74625 D13 -0.76130 0.00026 0.00000 0.00940 0.00941 -0.75189 D14 1.29158 0.00021 0.00000 0.00817 0.00818 1.29975 D15 -2.93825 0.00016 0.00000 0.00704 0.00704 -2.93120 D16 1.08602 0.00005 0.00000 0.00105 0.00105 1.08707 D17 3.13890 0.00000 0.00000 -0.00018 -0.00018 3.13872 D18 -1.09093 -0.00005 0.00000 -0.00131 -0.00131 -1.09224 D19 -2.93975 0.00016 0.00000 0.00623 0.00623 -2.93351 D20 -0.76288 0.00026 0.00000 0.00865 0.00865 -0.75423 D21 1.28989 0.00021 0.00000 0.00738 0.00738 1.29726 D22 0.75442 -0.00027 0.00000 -0.01053 -0.01053 0.74389 D23 2.93129 -0.00017 0.00000 -0.00811 -0.00811 2.92318 D24 -1.29913 -0.00022 0.00000 -0.00938 -0.00939 -1.30852 D25 -1.09220 -0.00005 0.00000 -0.00211 -0.00211 -1.09431 D26 1.08466 0.00005 0.00000 0.00031 0.00031 1.08498 D27 3.13743 -0.00000 0.00000 -0.00096 -0.00096 3.13647 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.011757 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-2.042010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106697 -0.191233 0.065327 2 6 0 -0.011913 -0.021332 1.545764 3 1 0 1.022345 -0.008546 1.893640 4 1 0 -0.539897 0.868281 1.893067 5 1 0 -0.505633 -0.900211 1.992348 6 6 0 -1.434580 0.049760 -0.573586 7 1 0 -1.363035 0.115292 -1.660494 8 1 0 -2.060533 -0.824742 -0.330960 9 1 0 -1.930437 0.935019 -0.172052 10 6 0 0.794638 -1.196023 -0.573119 11 1 0 0.807343 -1.106375 -1.660610 12 1 0 1.810284 -1.148778 -0.176820 13 1 0 0.382738 -2.187561 -0.322620 14 17 0 1.049215 1.880744 -0.642737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493166 0.000000 3 H 2.156581 1.091270 0.000000 4 H 2.156587 1.091237 1.791486 0.000000 5 H 2.091700 1.102553 1.771870 1.771608 0.000000 6 C 1.493171 2.553562 3.482396 2.748602 2.889534 7 H 2.156571 3.481994 4.282200 3.724560 3.887112 8 H 2.091853 2.892128 3.888336 3.181974 2.796636 9 H 2.156576 2.747041 3.725093 2.490537 3.175337 10 C 1.493192 2.553446 2.747154 3.482013 2.891337 11 H 2.156805 3.482718 3.726144 4.282866 3.887224 12 H 2.156466 2.749333 2.491542 3.725092 3.182852 13 H 2.091740 2.887760 3.173172 3.885705 2.793842 14 Cl 2.476000 3.087624 3.162806 3.159218 4.134602 6 7 8 9 10 6 C 0.000000 7 H 1.091229 0.000000 8 H 1.102469 1.771391 0.000000 9 H 1.091232 1.791467 1.771704 0.000000 10 C 2.553701 2.749088 2.889375 3.482561 0.000000 11 H 2.746722 2.490584 3.173640 3.725390 1.091254 12 H 3.481818 3.724126 3.887413 4.281965 1.091248 13 H 2.893308 3.184456 2.797663 3.888953 1.102524 14 Cl 3.086506 3.157784 4.133690 3.161371 3.088066 11 12 13 14 11 H 0.000000 12 H 1.791458 0.000000 13 H 1.771854 1.771502 0.000000 14 Cl 3.165035 3.158212 4.134946 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4293784 2.3202384 2.3200877 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.9083115574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.106697 -0.191233 0.065327 2 C 2 1.9255 1.100 -0.011913 -0.021332 1.545764 3 H 3 1.4430 1.100 1.022345 -0.008546 1.893640 4 H 4 1.4430 1.100 -0.539897 0.868281 1.893067 5 H 5 1.4430 1.100 -0.505633 -0.900211 1.992348 6 C 6 1.9255 1.100 -1.434580 0.049760 -0.573586 7 H 7 1.4430 1.100 -1.363035 0.115292 -1.660494 8 H 8 1.4430 1.100 -2.060533 -0.824742 -0.330960 9 H 9 1.4430 1.100 -1.930437 0.935019 -0.172052 10 C 10 1.9255 1.100 0.794638 -1.196023 -0.573119 11 H 11 1.4430 1.100 0.807343 -1.106375 -1.660610 12 H 12 1.4430 1.100 1.810284 -1.148778 -0.176820 13 H 13 1.4430 1.100 0.382738 -2.187561 -0.322620 14 Cl 14 1.9735 1.100 1.049215 1.880744 -0.642737 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.73D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002670 -0.004659 0.001619 Rot= 1.000000 -0.000016 0.000006 -0.000010 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 3967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 795 107. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 891 611. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -618.041299209 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010022869 0.017963515 -0.006137508 2 6 -0.000000856 0.000009957 0.000000691 3 1 -0.000010776 -0.000007242 0.000009633 4 1 -0.000010274 -0.000003242 0.000001236 5 1 -0.000013503 -0.000002226 -0.000004264 6 6 0.000009180 0.000020804 -0.000014986 7 1 0.000011208 0.000005666 -0.000007633 8 1 0.000001049 0.000005204 -0.000013622 9 1 0.000003358 0.000004354 -0.000009156 10 6 0.000011297 0.000010943 -0.000003547 11 1 0.000009349 -0.000000469 0.000003955 12 1 0.000000856 -0.000004291 0.000012061 13 1 -0.000000817 -0.000001191 -0.000000138 14 17 -0.010032937 -0.018001782 0.006163279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018001782 RMS 0.004689216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021510690 RMS 0.002688837 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 22 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-05 DEPred=-2.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1371D-01 Trust test= 1.01D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02507 0.05251 Eigenvalues --- 0.05270 0.05295 0.06046 0.06061 0.06063 Eigenvalues --- 0.08085 0.08098 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16046 Eigenvalues --- 0.16616 0.22051 0.22101 0.29751 0.29765 Eigenvalues --- 0.30879 0.34017 0.34059 0.34244 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34402 0.34479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63771269D-03 Quartic linear search produced a step of 0.01613. Iteration 1 RMS(Cart)= 0.00008494 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82167 0.00000 -0.00004 0.00004 0.00000 2.82168 R2 2.82168 0.00000 -0.00004 0.00004 0.00000 2.82169 R3 2.82172 0.00000 -0.00004 0.00004 0.00000 2.82172 R4 4.67896 -0.02151 0.00000 0.00000 0.00000 4.67896 R5 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R6 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R7 2.08352 -0.00000 0.00001 -0.00000 0.00001 2.08353 R8 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R9 2.08336 0.00000 0.00001 0.00000 0.00001 2.08337 R10 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R11 2.06217 0.00000 -0.00000 0.00000 -0.00000 2.06217 R12 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 R13 2.08347 0.00000 0.00001 0.00000 0.00001 2.08348 A1 2.05142 0.00000 0.00005 0.00001 0.00005 2.05147 A2 2.05124 -0.00000 0.00004 0.00000 0.00004 2.05129 A3 1.73015 -0.00000 -0.00008 -0.00000 -0.00009 1.73006 A4 2.05157 0.00000 0.00005 0.00001 0.00006 2.05163 A5 1.72920 -0.00000 -0.00009 -0.00002 -0.00011 1.72909 A6 1.73051 -0.00000 -0.00008 -0.00001 -0.00010 1.73041 A7 1.95796 0.00000 0.00001 0.00000 0.00001 1.95797 A8 1.95800 0.00000 0.00001 0.00000 0.00001 1.95801 A9 1.85716 -0.00000 -0.00002 0.00002 -0.00000 1.85716 A10 1.92576 -0.00000 0.00002 -0.00000 0.00001 1.92577 A11 1.88034 -0.00000 -0.00001 -0.00001 -0.00002 1.88032 A12 1.87997 -0.00000 -0.00001 -0.00001 -0.00002 1.87995 A13 1.95798 0.00000 0.00001 0.00000 0.00001 1.95799 A14 1.85744 -0.00000 -0.00002 0.00003 0.00000 1.85744 A15 1.95798 0.00000 0.00001 -0.00000 0.00001 1.95799 A16 1.87975 -0.00000 -0.00001 -0.00001 -0.00002 1.87973 A17 1.92579 -0.00000 0.00002 -0.00001 0.00001 1.92580 A18 1.88023 -0.00000 -0.00001 -0.00001 -0.00002 1.88022 A19 1.95826 0.00000 0.00001 0.00001 0.00002 1.95828 A20 1.95778 -0.00000 0.00001 -0.00001 -0.00001 1.95778 A21 1.85721 0.00000 -0.00002 0.00003 0.00001 1.85722 A22 1.92572 -0.00000 0.00002 -0.00000 0.00002 1.92573 A23 1.88037 -0.00000 -0.00001 -0.00001 -0.00002 1.88035 A24 1.87983 -0.00000 -0.00001 -0.00001 -0.00002 1.87981 D1 -2.93018 0.00000 0.00011 0.00003 0.00014 -2.93004 D2 -0.75092 0.00001 0.00015 0.00003 0.00018 -0.75074 D3 1.30083 0.00000 0.00013 0.00003 0.00016 1.30099 D4 0.74718 -0.00000 -0.00016 -0.00002 -0.00018 0.74700 D5 2.92644 -0.00000 -0.00012 -0.00002 -0.00014 2.92630 D6 -1.30499 -0.00000 -0.00014 -0.00002 -0.00016 -1.30516 D7 -1.09224 -0.00000 -0.00003 0.00000 -0.00003 -1.09227 D8 1.08702 0.00000 0.00001 -0.00000 0.00001 1.08704 D9 3.13878 -0.00000 -0.00001 -0.00000 -0.00001 3.13877 D10 2.92557 -0.00000 -0.00012 -0.00001 -0.00013 2.92544 D11 -1.30597 -0.00000 -0.00014 -0.00001 -0.00014 -1.30612 D12 0.74625 -0.00000 -0.00016 -0.00000 -0.00016 0.74610 D13 -0.75189 0.00000 0.00015 0.00003 0.00018 -0.75171 D14 1.29975 0.00000 0.00013 0.00004 0.00017 1.29992 D15 -2.93120 0.00000 0.00011 0.00004 0.00016 -2.93105 D16 1.08707 0.00000 0.00002 0.00001 0.00002 1.08709 D17 3.13872 -0.00000 -0.00000 0.00001 0.00001 3.13872 D18 -1.09224 -0.00000 -0.00002 0.00001 -0.00001 -1.09225 D19 -2.93351 0.00000 0.00010 -0.00004 0.00006 -2.93345 D20 -0.75423 0.00000 0.00014 -0.00005 0.00009 -0.75414 D21 1.29726 0.00000 0.00012 -0.00005 0.00006 1.29733 D22 0.74389 -0.00000 -0.00017 -0.00009 -0.00026 0.74363 D23 2.92318 -0.00000 -0.00013 -0.00010 -0.00023 2.92295 D24 -1.30852 -0.00000 -0.00015 -0.00010 -0.00025 -1.30877 D25 -1.09431 -0.00000 -0.00003 -0.00005 -0.00009 -1.09440 D26 1.08498 0.00000 0.00001 -0.00006 -0.00006 1.08492 D27 3.13647 -0.00000 -0.00002 -0.00007 -0.00008 3.13639 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-6.473048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4932 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.476 -DE/DX = -0.0215 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1026 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1025 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5375 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.5276 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.1303 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.5462 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.076 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.1509 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1826 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1852 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.4074 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3377 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7354 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7144 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.184 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.4233 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1842 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7019 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3394 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7294 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2001 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1727 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.4103 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3355 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7372 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.8871 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.0244 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.5323 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.81 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.6728 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.7706 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.5808 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.2819 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8386 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.6226 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.8268 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.7572 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.0803 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.4704 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.9456 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.2846 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8352 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5808 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.078 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.2142 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.3278 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.6218 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.4856 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.9724 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.6992 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1646 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107698 -0.193024 0.065937 2 6 0 -0.012845 -0.023011 1.546357 3 1 0 1.021423 -0.010221 1.894199 4 1 0 -0.540820 0.866620 1.893629 5 1 0 -0.506554 -0.901854 1.993028 6 6 0 -1.435529 0.048112 -0.573033 7 1 0 -1.363939 0.113655 -1.659936 8 1 0 -2.061580 -0.826340 -0.330462 9 1 0 -1.931334 0.933397 -0.171492 10 6 0 0.793724 -1.197705 -0.572559 11 1 0 0.806370 -1.108069 -1.660050 12 1 0 1.809378 -1.150351 -0.176291 13 1 0 0.381960 -2.189300 -0.322045 14 17 0 1.061284 1.902385 -0.650134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493166 0.000000 3 H 2.156589 1.091270 0.000000 4 H 2.156594 1.091237 1.791495 0.000000 5 H 2.091700 1.102556 1.771861 1.771597 0.000000 6 C 1.493173 2.553605 3.482421 2.748614 2.889654 7 H 2.156578 3.482017 4.282193 3.724554 3.887224 8 H 2.091859 2.892248 3.888455 3.182044 2.796858 9 H 2.156581 2.747056 3.725086 2.490525 3.175420 10 C 1.493192 2.553481 2.747155 3.482029 2.891451 11 H 2.156817 3.482745 3.726152 4.282868 3.887323 12 H 2.156462 2.749347 2.491525 3.725073 3.182960 13 H 2.091748 2.887838 3.173175 3.885792 2.794018 14 Cl 2.504000 3.112149 3.183282 3.179666 4.160310 6 7 8 9 10 6 C 0.000000 7 H 1.091228 0.000000 8 H 1.102473 1.771382 0.000000 9 H 1.091231 1.791473 1.771696 0.000000 10 C 2.553749 2.749103 2.889514 3.482584 0.000000 11 H 2.746721 2.490553 3.173692 3.725374 1.091253 12 H 3.481830 3.724091 3.887553 4.281933 1.091248 13 H 2.893488 3.184606 2.797967 3.889117 1.102528 14 Cl 3.111004 3.178201 4.159376 3.181791 3.112581 11 12 13 14 11 H 0.000000 12 H 1.791467 0.000000 13 H 1.771847 1.771492 0.000000 14 Cl 3.185553 3.178580 4.160650 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4292350 2.2860588 2.2859054 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.1004957979 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.107698 -0.193024 0.065937 2 C 2 1.9255 1.100 -0.012845 -0.023011 1.546357 3 H 3 1.4430 1.100 1.021423 -0.010221 1.894199 4 H 4 1.4430 1.100 -0.540820 0.866620 1.893629 5 H 5 1.4430 1.100 -0.506554 -0.901854 1.993028 6 C 6 1.9255 1.100 -1.435529 0.048112 -0.573033 7 H 7 1.4430 1.100 -1.363939 0.113655 -1.659936 8 H 8 1.4430 1.100 -2.061580 -0.826340 -0.330462 9 H 9 1.4430 1.100 -1.931334 0.933397 -0.171492 10 C 10 1.9255 1.100 0.793724 -1.197705 -0.572559 11 H 11 1.4430 1.100 0.806370 -1.108069 -1.660050 12 H 12 1.4430 1.100 1.809378 -1.150351 -0.176291 13 H 13 1.4430 1.100 0.381960 -2.189300 -0.322045 14 Cl 14 1.9735 1.100 1.061284 1.902385 -0.650134 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006581 0.011801 -0.004037 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4009008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1153. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 878 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1153. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1144 190. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -618.040155225 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008776227 0.015728756 -0.005376617 2 6 0.000452789 0.000827432 -0.000559758 3 1 -0.000008959 -0.000058047 0.000037688 4 1 -0.000049899 -0.000023273 0.000028209 5 1 -0.000045562 -0.000056125 -0.000156063 6 6 0.000724103 0.000825427 -0.000187126 7 1 -0.000006260 -0.000032333 -0.000027320 8 1 0.000130730 -0.000056400 0.000067400 9 1 -0.000033969 -0.000011218 0.000015568 10 6 0.000319458 0.001040715 -0.000182191 11 1 -0.000012043 -0.000041307 -0.000011106 12 1 0.000009548 -0.000040875 0.000034227 13 1 -0.000119618 0.000075712 0.000084681 14 17 -0.010136546 -0.018178463 0.006232408 ------------------------------------------------------------------- Cartesian Forces: Max 0.018178463 RMS 0.004443115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021726679 RMS 0.002721653 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 23 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02507 0.05251 Eigenvalues --- 0.05270 0.05295 0.06046 0.06061 0.06063 Eigenvalues --- 0.08086 0.08098 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16046 Eigenvalues --- 0.16616 0.22054 0.22104 0.29751 0.29765 Eigenvalues --- 0.30879 0.34017 0.34059 0.34244 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34402 0.34479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85277156D-05 EMin= 3.63771975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333664 RMS(Int)= 0.00001506 Iteration 2 RMS(Cart)= 0.00002019 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82168 -0.00055 0.00000 -0.00225 -0.00225 2.81943 R2 2.82169 -0.00055 0.00000 -0.00225 -0.00225 2.81943 R3 2.82172 -0.00054 0.00000 -0.00225 -0.00225 2.81947 R4 4.73187 -0.02173 0.00000 0.00000 0.00000 4.73187 R5 2.06220 0.00001 0.00000 -0.00012 -0.00012 2.06208 R6 2.06214 0.00001 0.00000 -0.00013 -0.00013 2.06201 R7 2.08353 -0.00001 0.00000 0.00043 0.00043 2.08396 R8 2.06212 0.00002 0.00000 -0.00012 -0.00012 2.06200 R9 2.08337 -0.00001 0.00000 0.00043 0.00043 2.08381 R10 2.06213 0.00001 0.00000 -0.00013 -0.00013 2.06200 R11 2.06217 0.00001 0.00000 -0.00013 -0.00013 2.06204 R12 2.06216 0.00002 0.00000 -0.00013 -0.00013 2.06203 R13 2.08348 -0.00000 0.00000 0.00042 0.00042 2.08390 A1 2.05147 0.00007 0.00000 0.00278 0.00273 2.05420 A2 2.05129 0.00007 0.00000 0.00268 0.00263 2.05392 A3 1.73006 -0.00013 0.00000 -0.00515 -0.00514 1.72492 A4 2.05163 0.00007 0.00000 0.00275 0.00270 2.05433 A5 1.72909 -0.00013 0.00000 -0.00523 -0.00522 1.72387 A6 1.73041 -0.00012 0.00000 -0.00512 -0.00511 1.72530 A7 1.95797 0.00007 0.00000 0.00052 0.00052 1.95849 A8 1.95801 0.00007 0.00000 0.00053 0.00053 1.95854 A9 1.85716 -0.00027 0.00000 -0.00141 -0.00141 1.85575 A10 1.92577 -0.00000 0.00000 0.00117 0.00117 1.92694 A11 1.88032 0.00007 0.00000 -0.00052 -0.00052 1.87980 A12 1.87995 0.00007 0.00000 -0.00049 -0.00049 1.87946 A13 1.95799 0.00006 0.00000 0.00049 0.00049 1.95848 A14 1.85744 -0.00027 0.00000 -0.00142 -0.00142 1.85602 A15 1.95799 0.00007 0.00000 0.00053 0.00053 1.95852 A16 1.87973 0.00007 0.00000 -0.00050 -0.00050 1.87923 A17 1.92580 -0.00000 0.00000 0.00115 0.00115 1.92695 A18 1.88022 0.00007 0.00000 -0.00044 -0.00044 1.87977 A19 1.95828 0.00007 0.00000 0.00059 0.00059 1.95887 A20 1.95778 0.00006 0.00000 0.00048 0.00048 1.95826 A21 1.85722 -0.00027 0.00000 -0.00144 -0.00144 1.85578 A22 1.92573 -0.00001 0.00000 0.00114 0.00114 1.92688 A23 1.88035 0.00007 0.00000 -0.00045 -0.00045 1.87991 A24 1.87981 0.00007 0.00000 -0.00052 -0.00052 1.87929 D1 -2.93004 0.00015 0.00000 0.00662 0.00662 -2.92342 D2 -0.75074 0.00025 0.00000 0.00900 0.00900 -0.74174 D3 1.30099 0.00020 0.00000 0.00783 0.00783 1.30882 D4 0.74700 -0.00025 0.00000 -0.00983 -0.00983 0.73717 D5 2.92630 -0.00015 0.00000 -0.00745 -0.00745 2.91885 D6 -1.30516 -0.00020 0.00000 -0.00862 -0.00862 -1.31377 D7 -1.09227 -0.00005 0.00000 -0.00165 -0.00165 -1.09392 D8 1.08704 0.00004 0.00000 0.00072 0.00073 1.08776 D9 3.13877 -0.00000 0.00000 -0.00044 -0.00044 3.13832 D10 2.92544 -0.00016 0.00000 -0.00722 -0.00722 2.91821 D11 -1.30612 -0.00020 0.00000 -0.00843 -0.00844 -1.31455 D12 0.74610 -0.00025 0.00000 -0.00955 -0.00955 0.73654 D13 -0.75171 0.00025 0.00000 0.00921 0.00921 -0.74250 D14 1.29992 0.00020 0.00000 0.00799 0.00800 1.30792 D15 -2.93105 0.00015 0.00000 0.00688 0.00688 -2.92417 D16 1.08709 0.00005 0.00000 0.00101 0.00101 1.08810 D17 3.13872 0.00000 0.00000 -0.00021 -0.00021 3.13852 D18 -1.09225 -0.00005 0.00000 -0.00132 -0.00132 -1.09357 D19 -2.93345 0.00015 0.00000 0.00621 0.00621 -2.92724 D20 -0.75414 0.00025 0.00000 0.00857 0.00857 -0.74557 D21 1.29733 0.00020 0.00000 0.00732 0.00732 1.30465 D22 0.74363 -0.00026 0.00000 -0.01024 -0.01025 0.73339 D23 2.92295 -0.00016 0.00000 -0.00789 -0.00789 2.91506 D24 -1.30877 -0.00021 0.00000 -0.00914 -0.00914 -1.31791 D25 -1.09440 -0.00005 0.00000 -0.00198 -0.00198 -1.09638 D26 1.08492 0.00005 0.00000 0.00038 0.00038 1.08530 D27 3.13639 -0.00000 0.00000 -0.00088 -0.00088 3.13551 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.011475 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-1.928969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111119 -0.199097 0.068003 2 6 0 -0.012626 -0.022659 1.546232 3 1 0 1.022226 -0.009892 1.892128 4 1 0 -0.540178 0.867921 1.891490 5 1 0 -0.506001 -0.900029 1.996713 6 6 0 -1.435291 0.048620 -0.573250 7 1 0 -1.361472 0.114760 -1.659901 8 1 0 -2.064555 -0.824456 -0.333003 9 1 0 -1.929270 0.934454 -0.170854 10 6 0 0.793981 -1.197265 -0.572713 11 1 0 0.805319 -1.106233 -1.660033 12 1 0 1.809346 -1.147350 -0.176207 13 1 0 0.385685 -2.190867 -0.323496 14 17 0 1.057798 1.896385 -0.647962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491976 0.000000 3 H 2.155852 1.091204 0.000000 4 H 2.155858 1.091168 1.792111 0.000000 5 H 2.089775 1.102783 1.771654 1.771408 0.000000 6 C 1.491979 2.553676 3.481508 2.747257 2.892789 7 H 2.155816 3.481028 4.279540 3.722117 3.890046 8 H 2.089927 2.895655 3.891393 3.183746 2.803994 9 H 2.155844 2.745537 3.722769 2.487422 3.176377 10 C 1.491999 2.553477 2.745431 3.480987 2.894867 11 H 2.156122 3.481853 3.723823 4.280299 3.890228 12 H 2.155692 2.747964 2.488248 3.722493 3.184899 13 H 2.089793 2.890616 3.173456 3.888389 2.800846 14 Cl 2.504000 3.105322 3.176037 3.171763 4.154480 6 7 8 9 10 6 C 0.000000 7 H 1.091162 0.000000 8 H 1.102703 1.771189 0.000000 9 H 1.091164 1.792081 1.771541 0.000000 10 C 2.553798 2.747611 2.892694 3.481639 0.000000 11 H 2.745017 2.487129 3.174364 3.722907 1.091183 12 H 3.480755 3.721338 3.890496 4.279157 1.091180 13 H 2.897177 3.186606 2.805503 3.892293 1.102751 14 Cl 3.104080 3.170343 4.153464 3.174196 3.105791 11 12 13 14 11 H 0.000000 12 H 1.792065 0.000000 13 H 1.771682 1.771280 0.000000 14 Cl 3.178639 3.170442 4.154834 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4290193 2.2940608 2.2938750 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 223.2988928310 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.111119 -0.199097 0.068003 2 C 2 1.9255 1.100 -0.012626 -0.022659 1.546232 3 H 3 1.4430 1.100 1.022226 -0.009892 1.892128 4 H 4 1.4430 1.100 -0.540178 0.867921 1.891490 5 H 5 1.4430 1.100 -0.506001 -0.900029 1.996713 6 C 6 1.9255 1.100 -1.435291 0.048620 -0.573250 7 H 7 1.4430 1.100 -1.361472 0.114760 -1.659901 8 H 8 1.4430 1.100 -2.064555 -0.824456 -0.333003 9 H 9 1.4430 1.100 -1.929270 0.934454 -0.170854 10 C 10 1.9255 1.100 0.793981 -1.197265 -0.572713 11 H 11 1.4430 1.100 0.805319 -1.106233 -1.660033 12 H 12 1.4430 1.100 1.809346 -1.147350 -0.176207 13 H 13 1.4430 1.100 0.385685 -2.190867 -0.323496 14 Cl 14 1.9735 1.100 1.057798 1.896385 -0.647962 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002606 -0.004547 0.001582 Rot= 1.000000 -0.000016 0.000005 -0.000011 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4015947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1155 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 894 611. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -618.040174763 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009791075 0.017550584 -0.005994454 2 6 -0.000002685 0.000007786 0.000000575 3 1 -0.000012568 -0.000009552 0.000010855 4 1 -0.000012507 -0.000006370 0.000002560 5 1 -0.000014975 -0.000005538 -0.000005113 6 6 0.000009566 0.000018589 -0.000014116 7 1 0.000012822 0.000007513 -0.000008317 8 1 0.000001464 0.000004600 -0.000016312 9 1 0.000003109 0.000004154 -0.000008791 10 6 0.000011532 0.000011685 -0.000003689 11 1 0.000010987 0.000002661 0.000003616 12 1 0.000002182 -0.000002142 0.000012048 13 1 0.000000258 -0.000000704 -0.000003270 14 17 -0.009800259 -0.017583267 0.006024407 ------------------------------------------------------------------- Cartesian Forces: Max 0.017583267 RMS 0.004580846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021012127 RMS 0.002626517 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 23 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.95D-05 DEPred=-1.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D-01 1.1151D-01 Trust test= 1.01D+00 RLast= 3.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02466 0.05241 Eigenvalues --- 0.05261 0.05287 0.06055 0.06070 0.06072 Eigenvalues --- 0.08118 0.08130 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16624 0.22199 0.22249 0.29752 0.29765 Eigenvalues --- 0.30930 0.34017 0.34059 0.34247 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34403 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63751145D-03 Quartic linear search produced a step of 0.01538. Iteration 1 RMS(Cart)= 0.00008373 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81943 0.00000 -0.00003 0.00003 -0.00000 2.81943 R2 2.81943 0.00000 -0.00003 0.00003 0.00000 2.81943 R3 2.81947 0.00000 -0.00003 0.00004 0.00000 2.81947 R4 4.73187 -0.02101 0.00000 0.00000 -0.00000 4.73187 R5 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R6 2.06201 0.00000 -0.00000 0.00000 -0.00000 2.06201 R7 2.08396 -0.00000 0.00001 -0.00000 0.00001 2.08396 R8 2.06200 0.00000 -0.00000 0.00000 -0.00000 2.06200 R9 2.08381 0.00000 0.00001 0.00000 0.00001 2.08381 R10 2.06200 0.00000 -0.00000 0.00000 -0.00000 2.06200 R11 2.06204 0.00000 -0.00000 0.00000 -0.00000 2.06203 R12 2.06203 0.00000 -0.00000 0.00000 0.00000 2.06203 R13 2.08390 0.00000 0.00001 0.00000 0.00001 2.08391 A1 2.05420 0.00000 0.00004 0.00001 0.00005 2.05425 A2 2.05392 0.00000 0.00004 0.00001 0.00005 2.05397 A3 1.72492 -0.00000 -0.00008 -0.00001 -0.00008 1.72483 A4 2.05433 0.00000 0.00004 0.00001 0.00005 2.05438 A5 1.72387 -0.00000 -0.00008 -0.00002 -0.00010 1.72377 A6 1.72530 -0.00000 -0.00008 -0.00001 -0.00009 1.72521 A7 1.95849 0.00000 0.00001 0.00000 0.00001 1.95850 A8 1.95854 0.00000 0.00001 0.00000 0.00001 1.95855 A9 1.85575 -0.00000 -0.00002 0.00002 -0.00000 1.85575 A10 1.92694 -0.00000 0.00002 -0.00000 0.00002 1.92695 A11 1.87980 -0.00000 -0.00001 -0.00001 -0.00002 1.87978 A12 1.87946 -0.00000 -0.00001 -0.00001 -0.00002 1.87944 A13 1.95848 0.00000 0.00001 -0.00000 0.00000 1.95848 A14 1.85602 0.00000 -0.00002 0.00003 0.00001 1.85603 A15 1.95852 0.00000 0.00001 -0.00000 0.00000 1.95852 A16 1.87923 -0.00000 -0.00001 -0.00001 -0.00002 1.87921 A17 1.92695 -0.00000 0.00002 -0.00001 0.00001 1.92696 A18 1.87977 -0.00000 -0.00001 -0.00001 -0.00001 1.87976 A19 1.95887 0.00000 0.00001 0.00000 0.00001 1.95888 A20 1.95826 -0.00000 0.00001 -0.00001 -0.00000 1.95825 A21 1.85578 0.00000 -0.00002 0.00003 0.00001 1.85579 A22 1.92688 -0.00000 0.00002 -0.00000 0.00001 1.92689 A23 1.87991 -0.00000 -0.00001 -0.00001 -0.00002 1.87989 A24 1.87929 -0.00000 -0.00001 -0.00001 -0.00001 1.87927 D1 -2.92342 0.00000 0.00010 0.00001 0.00011 -2.92331 D2 -0.74174 0.00000 0.00014 0.00001 0.00015 -0.74159 D3 1.30882 0.00000 0.00012 0.00001 0.00013 1.30895 D4 0.73717 -0.00000 -0.00015 -0.00003 -0.00019 0.73698 D5 2.91885 -0.00000 -0.00011 -0.00003 -0.00015 2.91870 D6 -1.31377 -0.00000 -0.00013 -0.00004 -0.00017 -1.31394 D7 -1.09392 -0.00000 -0.00003 -0.00002 -0.00004 -1.09396 D8 1.08776 0.00000 0.00001 -0.00002 -0.00000 1.08776 D9 3.13832 -0.00000 -0.00001 -0.00002 -0.00003 3.13830 D10 2.91821 -0.00000 -0.00011 0.00000 -0.00011 2.91811 D11 -1.31455 -0.00000 -0.00013 0.00001 -0.00012 -1.31467 D12 0.73654 -0.00000 -0.00015 0.00002 -0.00013 0.73641 D13 -0.74250 0.00000 0.00014 0.00005 0.00019 -0.74231 D14 1.30792 0.00000 0.00012 0.00005 0.00017 1.30810 D15 -2.92417 0.00000 0.00011 0.00006 0.00017 -2.92400 D16 1.08810 0.00000 0.00002 0.00002 0.00004 1.08814 D17 3.13852 -0.00000 -0.00000 0.00003 0.00002 3.13854 D18 -1.09357 -0.00000 -0.00002 0.00004 0.00001 -1.09356 D19 -2.92724 0.00000 0.00010 -0.00006 0.00004 -2.92720 D20 -0.74557 0.00000 0.00013 -0.00007 0.00006 -0.74550 D21 1.30465 0.00000 0.00011 -0.00006 0.00005 1.30470 D22 0.73339 -0.00000 -0.00016 -0.00010 -0.00026 0.73313 D23 2.91506 -0.00000 -0.00012 -0.00011 -0.00023 2.91483 D24 -1.31791 -0.00000 -0.00014 -0.00011 -0.00025 -1.31816 D25 -1.09638 -0.00000 -0.00003 -0.00007 -0.00010 -1.09648 D26 1.08530 0.00000 0.00001 -0.00008 -0.00007 1.08522 D27 3.13551 0.00000 -0.00001 -0.00007 -0.00009 3.13542 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.650549D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 -DE/DX = 0.0 ! ! R2 R(1,6) 1.492 -DE/DX = 0.0 ! ! R3 R(1,10) 1.492 -DE/DX = 0.0 ! ! R4 R(1,14) 2.504 -DE/DX = -0.021 ! ! R5 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1028 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1027 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0912 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.697 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.6809 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.8305 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.7046 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.7706 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.8524 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2132 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2159 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.3266 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4054 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7045 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6853 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2126 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.3422 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2148 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.672 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.406 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.703 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2349 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1998 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.3281 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4018 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7107 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6753 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.4996 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -42.4986 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.99 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.2366 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.2377 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.2738 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.6769 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3241 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8127 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.2013 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.3184 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.2007 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.542 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.9383 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.5426 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3436 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8239 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.657 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.7186 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.7179 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.7508 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.0199 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.0206 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -75.5107 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.8178 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1828 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112114 -0.200881 0.068613 2 6 0 -0.013561 -0.024337 1.546825 3 1 0 1.021299 -0.011584 1.892694 4 1 0 -0.541095 0.866265 1.892051 5 1 0 -0.506941 -0.901666 1.997388 6 6 0 -1.436236 0.046967 -0.572694 7 1 0 -1.362370 0.113102 -1.659341 8 1 0 -2.065599 -0.826055 -0.332491 9 1 0 -1.930159 0.932834 -0.170304 10 6 0 0.793066 -1.198944 -0.572155 11 1 0 0.804333 -1.107927 -1.659476 12 1 0 1.808444 -1.148916 -0.175693 13 1 0 0.384906 -2.192603 -0.322919 14 17 0 1.069868 1.918038 -0.655352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491976 0.000000 3 H 2.155860 1.091203 0.000000 4 H 2.155864 1.091167 1.792120 0.000000 5 H 2.089775 1.102786 1.771645 1.771396 0.000000 6 C 1.491979 2.553713 3.481529 2.747271 2.892890 7 H 2.155818 3.481046 4.279531 3.722115 3.890140 8 H 2.089936 2.895763 3.891498 3.183811 2.804188 9 H 2.155848 2.745553 3.722767 2.487417 3.176450 10 C 1.492000 2.553512 2.745432 3.481003 2.894986 11 H 2.156131 3.481879 3.723836 4.280299 3.890326 12 H 2.155690 2.747991 2.488242 3.722480 3.185031 13 H 2.089805 2.890691 3.173450 3.888476 2.801024 14 Cl 2.532000 3.129893 3.196614 3.192286 4.180202 6 7 8 9 10 6 C 0.000000 7 H 1.091162 0.000000 8 H 1.102707 1.771181 0.000000 9 H 1.091163 1.792087 1.771536 0.000000 10 C 2.553837 2.747607 2.892828 3.481654 0.000000 11 H 2.745000 2.487069 3.174406 3.722873 1.091182 12 H 3.480761 3.721285 3.890635 4.279120 1.091182 13 H 2.897347 3.186734 2.805801 3.892451 1.102756 14 Cl 3.128625 3.190857 4.179168 3.194693 3.130354 11 12 13 14 11 H 0.000000 12 H 1.792074 0.000000 13 H 1.771672 1.771276 0.000000 14 Cl 3.199256 3.190890 4.180556 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288910 2.2603682 2.2601863 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.5012144540 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.112114 -0.200881 0.068613 2 C 2 1.9255 1.100 -0.013561 -0.024337 1.546825 3 H 3 1.4430 1.100 1.021299 -0.011584 1.892694 4 H 4 1.4430 1.100 -0.541095 0.866265 1.892051 5 H 5 1.4430 1.100 -0.506941 -0.901666 1.997388 6 C 6 1.9255 1.100 -1.436236 0.046967 -0.572694 7 H 7 1.4430 1.100 -1.362370 0.113102 -1.659341 8 H 8 1.4430 1.100 -2.065599 -0.826055 -0.332491 9 H 9 1.4430 1.100 -1.930159 0.932834 -0.170304 10 C 10 1.9255 1.100 0.793066 -1.198944 -0.572155 11 H 11 1.4430 1.100 0.804333 -1.107927 -1.659476 12 H 12 1.4430 1.100 1.808444 -1.148916 -0.175693 13 H 13 1.4430 1.100 0.384906 -2.192603 -0.322919 14 Cl 14 1.9735 1.100 1.069868 1.918038 -0.655352 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.79D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006583 0.011808 -0.004033 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4043763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1161 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 885 637. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -618.039058704 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008564812 0.015350487 -0.005245393 2 6 0.000435775 0.000797406 -0.000549650 3 1 -0.000008320 -0.000059798 0.000038041 4 1 -0.000052398 -0.000022122 0.000026994 5 1 -0.000045486 -0.000057163 -0.000151017 6 6 0.000708038 0.000792891 -0.000176118 7 1 -0.000004353 -0.000030849 -0.000029705 8 1 0.000126176 -0.000054333 0.000061352 9 1 -0.000036087 -0.000011713 0.000018198 10 6 0.000299427 0.001009923 -0.000170838 11 1 -0.000009836 -0.000033882 -0.000013694 12 1 0.000009516 -0.000042270 0.000035570 13 1 -0.000112926 0.000073643 0.000079114 14 17 -0.009874338 -0.017712220 0.006077146 ------------------------------------------------------------------- Cartesian Forces: Max 0.017712220 RMS 0.004332009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021169703 RMS 0.002651792 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 24 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02466 0.05241 Eigenvalues --- 0.05261 0.05287 0.06055 0.06070 0.06072 Eigenvalues --- 0.08118 0.08130 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16624 0.22201 0.22252 0.29752 0.29765 Eigenvalues --- 0.30930 0.34017 0.34059 0.34247 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34403 0.34480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62142443D-05 EMin= 3.63751786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324242 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81943 -0.00053 0.00000 -0.00218 -0.00218 2.81725 R2 2.81943 -0.00053 0.00000 -0.00218 -0.00218 2.81726 R3 2.81947 -0.00053 0.00000 -0.00218 -0.00218 2.81729 R4 4.78479 -0.02117 0.00000 0.00000 0.00000 4.78479 R5 2.06208 0.00001 0.00000 -0.00012 -0.00012 2.06196 R6 2.06201 0.00002 0.00000 -0.00012 -0.00012 2.06189 R7 2.08396 -0.00001 0.00000 0.00042 0.00042 2.08438 R8 2.06200 0.00002 0.00000 -0.00011 -0.00011 2.06188 R9 2.08381 -0.00001 0.00000 0.00042 0.00042 2.08424 R10 2.06200 0.00002 0.00000 -0.00012 -0.00012 2.06188 R11 2.06203 0.00001 0.00000 -0.00012 -0.00012 2.06191 R12 2.06203 0.00001 0.00000 -0.00012 -0.00012 2.06191 R13 2.08391 -0.00000 0.00000 0.00041 0.00041 2.08431 A1 2.05425 0.00006 0.00000 0.00262 0.00258 2.05682 A2 2.05397 0.00007 0.00000 0.00255 0.00250 2.05647 A3 1.72483 -0.00013 0.00000 -0.00504 -0.00503 1.71980 A4 2.05438 0.00006 0.00000 0.00258 0.00253 2.05691 A5 1.72377 -0.00012 0.00000 -0.00507 -0.00506 1.71871 A6 1.72521 -0.00012 0.00000 -0.00499 -0.00498 1.72023 A7 1.95850 0.00006 0.00000 0.00051 0.00051 1.95901 A8 1.95855 0.00006 0.00000 0.00049 0.00049 1.95904 A9 1.85575 -0.00026 0.00000 -0.00136 -0.00136 1.85439 A10 1.92695 -0.00000 0.00000 0.00115 0.00115 1.92811 A11 1.87978 0.00006 0.00000 -0.00052 -0.00052 1.87926 A12 1.87944 0.00006 0.00000 -0.00048 -0.00048 1.87896 A13 1.95848 0.00006 0.00000 0.00048 0.00048 1.95896 A14 1.85603 -0.00026 0.00000 -0.00138 -0.00138 1.85465 A15 1.95852 0.00006 0.00000 0.00053 0.00052 1.95905 A16 1.87921 0.00007 0.00000 -0.00051 -0.00051 1.87870 A17 1.92696 -0.00000 0.00000 0.00114 0.00114 1.92810 A18 1.87976 0.00007 0.00000 -0.00045 -0.00045 1.87931 A19 1.95888 0.00006 0.00000 0.00055 0.00055 1.95944 A20 1.95825 0.00006 0.00000 0.00047 0.00047 1.95872 A21 1.85579 -0.00026 0.00000 -0.00138 -0.00138 1.85441 A22 1.92689 -0.00000 0.00000 0.00112 0.00112 1.92801 A23 1.87989 0.00007 0.00000 -0.00044 -0.00044 1.87945 A24 1.87927 0.00007 0.00000 -0.00053 -0.00053 1.87875 D1 -2.92331 0.00015 0.00000 0.00643 0.00643 -2.91687 D2 -0.74159 0.00024 0.00000 0.00876 0.00876 -0.73283 D3 1.30895 0.00019 0.00000 0.00761 0.00762 1.31657 D4 0.73698 -0.00024 0.00000 -0.00966 -0.00966 0.72732 D5 2.91870 -0.00015 0.00000 -0.00733 -0.00734 2.91136 D6 -1.31394 -0.00020 0.00000 -0.00848 -0.00848 -1.32242 D7 -1.09396 -0.00005 0.00000 -0.00165 -0.00165 -1.09561 D8 1.08776 0.00004 0.00000 0.00068 0.00068 1.08843 D9 3.13830 -0.00000 0.00000 -0.00047 -0.00047 3.13783 D10 2.91811 -0.00015 0.00000 -0.00716 -0.00716 2.91094 D11 -1.31467 -0.00020 0.00000 -0.00836 -0.00837 -1.32304 D12 0.73641 -0.00025 0.00000 -0.00947 -0.00948 0.72694 D13 -0.74231 0.00024 0.00000 0.00893 0.00893 -0.73338 D14 1.30810 0.00019 0.00000 0.00772 0.00773 1.31582 D15 -2.92400 0.00015 0.00000 0.00662 0.00662 -2.91738 D16 1.08814 0.00005 0.00000 0.00091 0.00091 1.08904 D17 3.13854 0.00000 0.00000 -0.00030 -0.00030 3.13824 D18 -1.09356 -0.00005 0.00000 -0.00140 -0.00140 -1.09496 D19 -2.92720 0.00015 0.00000 0.00633 0.00634 -2.92086 D20 -0.74550 0.00024 0.00000 0.00863 0.00864 -0.73687 D21 1.30470 0.00019 0.00000 0.00741 0.00741 1.31211 D22 0.73313 -0.00024 0.00000 -0.00977 -0.00977 0.72335 D23 2.91483 -0.00015 0.00000 -0.00747 -0.00748 2.90735 D24 -1.31816 -0.00020 0.00000 -0.00870 -0.00870 -1.32686 D25 -1.09648 -0.00005 0.00000 -0.00171 -0.00171 -1.09818 D26 1.08522 0.00004 0.00000 0.00059 0.00059 1.08581 D27 3.13542 -0.00000 0.00000 -0.00064 -0.00064 3.13479 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.011162 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-1.813040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115437 -0.206787 0.070630 2 6 0 -0.013328 -0.023955 1.546671 3 1 0 1.022101 -0.011261 1.890643 4 1 0 -0.540428 0.867603 1.889889 5 1 0 -0.506402 -0.899795 2.000989 6 6 0 -1.435988 0.047415 -0.572869 7 1 0 -1.359959 0.114180 -1.659269 8 1 0 -2.068424 -0.824306 -0.334998 9 1 0 -1.928212 0.933743 -0.169583 10 6 0 0.793282 -1.198504 -0.572293 11 1 0 0.803420 -1.105977 -1.659433 12 1 0 1.808326 -1.146144 -0.175453 13 1 0 0.388399 -2.194108 -0.324522 14 17 0 1.066489 1.912190 -0.653255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490822 0.000000 3 H 2.155150 1.091142 0.000000 4 H 2.155141 1.091104 1.792735 0.000000 5 H 2.087917 1.103006 1.771438 1.771213 0.000000 6 C 1.490828 2.553725 3.480595 2.745891 2.895873 7 H 2.155089 3.480022 4.276894 3.719651 3.892839 8 H 2.088066 2.899079 3.894338 3.185506 2.811129 9 H 2.155149 2.743993 3.720472 2.484300 3.177230 10 C 1.490846 2.553467 2.743713 3.479931 2.898307 11 H 2.155449 3.480942 3.721460 4.277690 3.893178 12 H 2.154951 2.746533 2.484927 3.719874 3.186778 13 H 2.087927 2.893495 3.173855 3.891068 2.807831 14 Cl 2.532000 3.123194 3.189522 3.184482 4.174477 6 7 8 9 10 6 C 0.000000 7 H 1.091102 0.000000 8 H 1.102930 1.770980 0.000000 9 H 1.091101 1.792696 1.771372 0.000000 10 C 2.553813 2.746107 2.895806 3.480687 0.000000 11 H 2.743335 2.483746 3.175052 3.720474 1.091118 12 H 3.479670 3.718623 3.893356 4.276410 1.091118 13 H 2.900774 3.188495 2.812907 3.895401 1.102972 14 Cl 3.121897 3.183168 4.173413 3.187401 3.123719 11 12 13 14 11 H 0.000000 12 H 1.792664 0.000000 13 H 1.771513 1.771057 0.000000 14 Cl 3.192324 3.183085 4.174872 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288459 2.2680418 2.2678405 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.6939034171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.115437 -0.206787 0.070630 2 C 2 1.9255 1.100 -0.013328 -0.023955 1.546671 3 H 3 1.4430 1.100 1.022101 -0.011261 1.890643 4 H 4 1.4430 1.100 -0.540428 0.867603 1.889889 5 H 5 1.4430 1.100 -0.506402 -0.899795 2.000989 6 C 6 1.9255 1.100 -1.435988 0.047415 -0.572869 7 H 7 1.4430 1.100 -1.359959 0.114180 -1.659269 8 H 8 1.4430 1.100 -2.068424 -0.824306 -0.334998 9 H 9 1.4430 1.100 -1.928212 0.933743 -0.169583 10 C 10 1.9255 1.100 0.793282 -1.198504 -0.572293 11 H 11 1.4430 1.100 0.803420 -1.105977 -1.659433 12 H 12 1.4430 1.100 1.808326 -1.146144 -0.175453 13 H 13 1.4430 1.100 0.388399 -2.194108 -0.324522 14 Cl 14 1.9735 1.100 1.066489 1.912190 -0.653255 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.79D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002526 -0.004427 0.001542 Rot= 1.000000 -0.000011 0.000003 -0.000010 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4036800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 1151 1084. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 902 622. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -618.039077050 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009552188 0.017125346 -0.005847808 2 6 -0.000004099 0.000006367 0.000000046 3 1 -0.000014077 -0.000011876 0.000011795 4 1 -0.000014337 -0.000009176 0.000003772 5 1 -0.000016261 -0.000008497 -0.000005717 6 6 0.000010059 0.000016354 -0.000012867 7 1 0.000014363 0.000009277 -0.000009109 8 1 0.000001720 0.000004218 -0.000018813 9 1 0.000002934 0.000004153 -0.000008231 10 6 0.000011317 0.000011787 -0.000002810 11 1 0.000012192 0.000005608 0.000002996 12 1 0.000002838 -0.000000826 0.000011860 13 1 0.000000764 -0.000000427 -0.000006483 14 17 -0.009559600 -0.017152307 0.005881368 ------------------------------------------------------------------- Cartesian Forces: Max 0.017152307 RMS 0.004469207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020498233 RMS 0.002562280 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 24 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-05 DEPred=-1.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 5.0454D-01 1.0894D-01 Trust test= 1.01D+00 RLast= 3.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02427 0.05232 Eigenvalues --- 0.05252 0.05279 0.06064 0.06079 0.06080 Eigenvalues --- 0.08149 0.08160 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16634 0.22341 0.22392 0.29753 0.29765 Eigenvalues --- 0.30974 0.34017 0.34059 0.34250 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34403 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63743693D-03 Quartic linear search produced a step of 0.01433. Iteration 1 RMS(Cart)= 0.00007370 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81725 0.00000 -0.00003 0.00003 -0.00000 2.81724 R2 2.81726 0.00000 -0.00003 0.00003 -0.00000 2.81725 R3 2.81729 0.00000 -0.00003 0.00003 0.00000 2.81729 R4 4.78479 -0.02050 0.00000 0.00000 -0.00000 4.78479 R5 2.06196 0.00000 -0.00000 0.00000 -0.00000 2.06196 R6 2.06189 0.00000 -0.00000 0.00000 -0.00000 2.06189 R7 2.08438 -0.00000 0.00001 0.00000 0.00001 2.08439 R8 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 R9 2.08424 0.00000 0.00001 0.00000 0.00001 2.08424 R10 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 R11 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06191 R12 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06192 R13 2.08431 0.00000 0.00001 0.00000 0.00001 2.08432 A1 2.05682 0.00000 0.00004 0.00001 0.00004 2.05687 A2 2.05647 0.00000 0.00004 0.00001 0.00005 2.05652 A3 1.71980 -0.00000 -0.00007 -0.00001 -0.00009 1.71972 A4 2.05691 -0.00000 0.00004 -0.00000 0.00003 2.05695 A5 1.71871 -0.00000 -0.00007 -0.00001 -0.00008 1.71863 A6 1.72023 -0.00000 -0.00007 -0.00001 -0.00008 1.72015 A7 1.95901 0.00000 0.00001 0.00000 0.00001 1.95902 A8 1.95904 0.00000 0.00001 0.00000 0.00001 1.95905 A9 1.85439 -0.00000 -0.00002 0.00002 -0.00000 1.85439 A10 1.92811 -0.00000 0.00002 0.00000 0.00002 1.92812 A11 1.87926 -0.00000 -0.00001 -0.00001 -0.00002 1.87924 A12 1.87896 -0.00000 -0.00001 -0.00002 -0.00002 1.87894 A13 1.95896 -0.00000 0.00001 -0.00001 -0.00000 1.95896 A14 1.85465 0.00000 -0.00002 0.00003 0.00001 1.85467 A15 1.95905 0.00000 0.00001 -0.00000 0.00000 1.95905 A16 1.87870 -0.00000 -0.00001 -0.00001 -0.00002 1.87868 A17 1.92810 0.00000 0.00002 -0.00000 0.00001 1.92811 A18 1.87931 -0.00000 -0.00001 -0.00000 -0.00001 1.87930 A19 1.95944 0.00000 0.00001 -0.00000 0.00000 1.95944 A20 1.95872 -0.00000 0.00001 -0.00001 -0.00000 1.95872 A21 1.85441 0.00000 -0.00002 0.00003 0.00001 1.85442 A22 1.92801 -0.00000 0.00002 -0.00001 0.00001 1.92802 A23 1.87945 -0.00000 -0.00001 -0.00002 -0.00003 1.87943 A24 1.87875 -0.00000 -0.00001 0.00000 -0.00001 1.87874 D1 -2.91687 0.00000 0.00009 0.00000 0.00010 -2.91678 D2 -0.73283 0.00000 0.00013 0.00001 0.00014 -0.73269 D3 1.31657 0.00000 0.00011 0.00000 0.00011 1.31668 D4 0.72732 -0.00000 -0.00014 -0.00003 -0.00017 0.72714 D5 2.91136 -0.00000 -0.00011 -0.00003 -0.00013 2.91123 D6 -1.32242 -0.00000 -0.00012 -0.00003 -0.00016 -1.32258 D7 -1.09561 -0.00000 -0.00002 -0.00002 -0.00004 -1.09565 D8 1.08843 0.00000 0.00001 -0.00001 -0.00000 1.08843 D9 3.13783 -0.00000 -0.00001 -0.00002 -0.00002 3.13781 D10 2.91094 -0.00000 -0.00010 0.00000 -0.00010 2.91084 D11 -1.32304 -0.00000 -0.00012 0.00000 -0.00012 -1.32316 D12 0.72694 -0.00000 -0.00014 0.00002 -0.00012 0.72682 D13 -0.73338 0.00000 0.00013 0.00004 0.00017 -0.73321 D14 1.31582 0.00000 0.00011 0.00004 0.00016 1.31598 D15 -2.91738 0.00000 0.00009 0.00006 0.00015 -2.91723 D16 1.08904 0.00000 0.00001 0.00002 0.00003 1.08908 D17 3.13824 -0.00000 -0.00000 0.00002 0.00002 3.13826 D18 -1.09496 0.00000 -0.00002 0.00004 0.00002 -1.09494 D19 -2.92086 0.00000 0.00009 -0.00003 0.00006 -2.92081 D20 -0.73687 0.00000 0.00012 -0.00005 0.00008 -0.73679 D21 1.31211 0.00000 0.00011 -0.00003 0.00008 1.31218 D22 0.72335 -0.00000 -0.00014 -0.00008 -0.00022 0.72314 D23 2.90735 -0.00000 -0.00011 -0.00009 -0.00020 2.90715 D24 -1.32686 -0.00000 -0.00012 -0.00007 -0.00020 -1.32706 D25 -1.09818 -0.00000 -0.00002 -0.00005 -0.00008 -1.09826 D26 1.08581 -0.00000 0.00001 -0.00007 -0.00006 1.08575 D27 3.13479 0.00000 -0.00001 -0.00005 -0.00006 3.13473 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.634098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4908 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4908 -DE/DX = 0.0 ! ! R4 R(1,14) 2.532 -DE/DX = -0.0205 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.103 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1029 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0911 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8473 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.827 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.5374 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.8524 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.4751 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.5619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.243 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2447 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.2487 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4723 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6737 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6565 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2402 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.2639 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2452 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6416 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.472 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6763 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2674 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2265 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.2498 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4666 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6846 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.1246 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.988 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.4338 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.6723 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.8088 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.7694 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.7739 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3627 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7845 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.7847 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.8047 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.6504 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.0195 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.391 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.1538 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3977 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8082 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.7367 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.3532 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.2194 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.1783 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 41.4451 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.5789 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.0234 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9213 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2124 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116426 -0.208561 0.071241 2 6 0 -0.014261 -0.025625 1.547264 3 1 0 1.021176 -0.012944 1.891211 4 1 0 -0.541345 0.865954 1.890449 5 1 0 -0.507340 -0.901424 2.001663 6 6 0 -1.436930 0.045751 -0.572309 7 1 0 -1.360852 0.112509 -1.658706 8 1 0 -2.069453 -0.825923 -0.334481 9 1 0 -1.929107 0.932110 -0.169033 10 6 0 0.792361 -1.200182 -0.571735 11 1 0 0.802439 -1.107652 -1.658875 12 1 0 1.807417 -1.147733 -0.174933 13 1 0 0.387590 -2.195839 -0.323973 14 17 0 1.078571 1.933853 -0.660636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490821 0.000000 3 H 2.155155 1.091142 0.000000 4 H 2.155147 1.091103 1.792745 0.000000 5 H 2.087918 1.103009 1.771428 1.771201 0.000000 6 C 1.490826 2.553756 3.480612 2.745903 2.895964 7 H 2.155087 3.480034 4.276880 3.719648 3.892922 8 H 2.088076 2.899182 3.894435 3.185573 2.811310 9 H 2.155151 2.744005 3.720470 2.484296 3.177293 10 C 1.490847 2.553504 2.743719 3.479949 2.898423 11 H 2.155453 3.480964 3.721470 4.277684 3.893274 12 H 2.154952 2.746562 2.484929 3.719869 3.186901 13 H 2.087942 2.893587 3.173878 3.891166 2.808023 14 Cl 2.560000 3.147802 3.210177 3.205086 4.200208 6 7 8 9 10 6 C 0.000000 7 H 1.091102 0.000000 8 H 1.102934 1.770973 0.000000 9 H 1.091101 1.792704 1.771370 0.000000 10 C 2.553839 2.746087 2.895918 3.480694 0.000000 11 H 2.743308 2.483670 3.175083 3.720430 1.091117 12 H 3.479670 3.718565 3.893474 4.276377 1.091119 13 H 2.900909 3.188579 2.813156 3.895531 1.102977 14 Cl 3.146502 3.203783 4.199142 3.208004 3.148332 11 12 13 14 11 H 0.000000 12 H 1.792672 0.000000 13 H 1.771500 1.771059 0.000000 14 Cl 3.213017 3.203638 4.200614 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4287358 2.2348302 2.2346402 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.9061694755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.116426 -0.208561 0.071241 2 C 2 1.9255 1.100 -0.014261 -0.025625 1.547264 3 H 3 1.4430 1.100 1.021176 -0.012944 1.891211 4 H 4 1.4430 1.100 -0.541345 0.865954 1.890449 5 H 5 1.4430 1.100 -0.507340 -0.901424 2.001663 6 C 6 1.9255 1.100 -1.436930 0.045751 -0.572309 7 H 7 1.4430 1.100 -1.360852 0.112509 -1.658706 8 H 8 1.4430 1.100 -2.069453 -0.825923 -0.334481 9 H 9 1.4430 1.100 -1.929107 0.932110 -0.169033 10 C 10 1.9255 1.100 0.792361 -1.200182 -0.571735 11 H 11 1.4430 1.100 0.802439 -1.107652 -1.658875 12 H 12 1.4430 1.100 1.807417 -1.147733 -0.174933 13 H 13 1.4430 1.100 0.387590 -2.195839 -0.323973 14 Cl 14 1.9735 1.100 1.078571 1.933853 -0.660636 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006591 0.011816 -0.004029 Rot= 1.000000 -0.000002 0.000001 -0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4050732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1162. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 685 512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1162. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 687 255. Error on total polarization charges = 0.00921 SCF Done: E(RB3LYP) = -618.037989422 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008349070 0.014964385 -0.005111794 2 6 0.000420862 0.000768992 -0.000538765 3 1 -0.000007173 -0.000059895 0.000037890 4 1 -0.000053819 -0.000019848 0.000025547 5 1 -0.000045398 -0.000058019 -0.000145997 6 6 0.000692139 0.000761825 -0.000165466 7 1 -0.000004369 -0.000030116 -0.000030784 8 1 0.000121549 -0.000051860 0.000055443 9 1 -0.000037300 -0.000010906 0.000020331 10 6 0.000281974 0.000980424 -0.000160599 11 1 -0.000008511 -0.000028003 -0.000016013 12 1 0.000010098 -0.000042760 0.000036766 13 1 -0.000107007 0.000071478 0.000073395 14 17 -0.009612115 -0.017245697 0.005920048 ------------------------------------------------------------------- Cartesian Forces: Max 0.017245697 RMS 0.004219915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020611962 RMS 0.002581853 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 25 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02427 0.05231 Eigenvalues --- 0.05252 0.05279 0.06064 0.06079 0.06080 Eigenvalues --- 0.08149 0.08161 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16634 0.22344 0.22395 0.29753 0.29765 Eigenvalues --- 0.30974 0.34017 0.34059 0.34250 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34403 0.34482 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41751637D-05 EMin= 3.63744236D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316381 RMS(Int)= 0.00001348 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000954 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81724 -0.00052 0.00000 -0.00211 -0.00211 2.81513 R2 2.81725 -0.00052 0.00000 -0.00210 -0.00210 2.81515 R3 2.81729 -0.00052 0.00000 -0.00211 -0.00211 2.81518 R4 4.83770 -0.02061 0.00000 0.00000 -0.00000 4.83770 R5 2.06196 0.00002 0.00000 -0.00011 -0.00011 2.06185 R6 2.06189 0.00002 0.00000 -0.00011 -0.00011 2.06178 R7 2.08439 -0.00001 0.00000 0.00041 0.00041 2.08480 R8 2.06188 0.00002 0.00000 -0.00010 -0.00010 2.06178 R9 2.08424 -0.00001 0.00000 0.00041 0.00041 2.08465 R10 2.06188 0.00002 0.00000 -0.00011 -0.00011 2.06177 R11 2.06191 0.00002 0.00000 -0.00011 -0.00011 2.06180 R12 2.06192 0.00002 0.00000 -0.00011 -0.00011 2.06181 R13 2.08432 -0.00001 0.00000 0.00040 0.00040 2.08472 A1 2.05687 0.00006 0.00000 0.00247 0.00243 2.05930 A2 2.05652 0.00007 0.00000 0.00244 0.00239 2.05891 A3 1.71972 -0.00012 0.00000 -0.00495 -0.00494 1.71478 A4 2.05695 0.00005 0.00000 0.00241 0.00237 2.05932 A5 1.71863 -0.00011 0.00000 -0.00491 -0.00490 1.71373 A6 1.72015 -0.00011 0.00000 -0.00488 -0.00487 1.71528 A7 1.95902 0.00006 0.00000 0.00050 0.00050 1.95952 A8 1.95905 0.00006 0.00000 0.00046 0.00046 1.95951 A9 1.85439 -0.00025 0.00000 -0.00131 -0.00131 1.85308 A10 1.92812 0.00000 0.00000 0.00114 0.00113 1.92926 A11 1.87924 0.00006 0.00000 -0.00051 -0.00051 1.87873 A12 1.87894 0.00006 0.00000 -0.00047 -0.00047 1.87847 A13 1.95896 0.00006 0.00000 0.00047 0.00047 1.95943 A14 1.85467 -0.00025 0.00000 -0.00132 -0.00132 1.85334 A15 1.95905 0.00006 0.00000 0.00051 0.00051 1.95957 A16 1.87868 0.00006 0.00000 -0.00053 -0.00053 1.87815 A17 1.92811 -0.00000 0.00000 0.00113 0.00112 1.92924 A18 1.87930 0.00006 0.00000 -0.00046 -0.00046 1.87884 A19 1.95944 0.00006 0.00000 0.00051 0.00051 1.95995 A20 1.95872 0.00006 0.00000 0.00046 0.00046 1.95918 A21 1.85442 -0.00025 0.00000 -0.00130 -0.00130 1.85312 A22 1.92802 -0.00000 0.00000 0.00109 0.00109 1.92911 A23 1.87943 0.00007 0.00000 -0.00044 -0.00044 1.87899 A24 1.87874 0.00006 0.00000 -0.00052 -0.00052 1.87822 D1 -2.91678 0.00014 0.00000 0.00628 0.00628 -2.91050 D2 -0.73269 0.00023 0.00000 0.00855 0.00855 -0.72414 D3 1.31668 0.00019 0.00000 0.00742 0.00743 1.32411 D4 0.72714 -0.00024 0.00000 -0.00950 -0.00950 0.71764 D5 2.91123 -0.00014 0.00000 -0.00723 -0.00723 2.90400 D6 -1.32258 -0.00019 0.00000 -0.00835 -0.00835 -1.33093 D7 -1.09565 -0.00005 0.00000 -0.00163 -0.00163 -1.09728 D8 1.08843 0.00004 0.00000 0.00064 0.00064 1.08908 D9 3.13781 -0.00000 0.00000 -0.00048 -0.00048 3.13733 D10 2.91084 -0.00015 0.00000 -0.00706 -0.00707 2.90378 D11 -1.32316 -0.00019 0.00000 -0.00826 -0.00826 -1.33142 D12 0.72682 -0.00024 0.00000 -0.00934 -0.00935 0.71747 D13 -0.73321 0.00024 0.00000 0.00872 0.00873 -0.72448 D14 1.31598 0.00019 0.00000 0.00752 0.00753 1.32350 D15 -2.91723 0.00014 0.00000 0.00644 0.00645 -2.91078 D16 1.08908 0.00005 0.00000 0.00086 0.00086 1.08994 D17 3.13826 0.00000 0.00000 -0.00034 -0.00034 3.13793 D18 -1.09494 -0.00004 0.00000 -0.00142 -0.00142 -1.09636 D19 -2.92081 0.00014 0.00000 0.00648 0.00648 -2.91433 D20 -0.73679 0.00023 0.00000 0.00871 0.00871 -0.72808 D21 1.31218 0.00019 0.00000 0.00753 0.00753 1.31971 D22 0.72314 -0.00023 0.00000 -0.00932 -0.00932 0.71382 D23 2.90715 -0.00014 0.00000 -0.00709 -0.00709 2.90006 D24 -1.32706 -0.00019 0.00000 -0.00827 -0.00827 -1.33532 D25 -1.09826 -0.00005 0.00000 -0.00144 -0.00144 -1.09970 D26 1.08575 0.00004 0.00000 0.00079 0.00079 1.08654 D27 3.13473 -0.00000 0.00000 -0.00039 -0.00039 3.13434 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.010888 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-1.710869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119660 -0.214323 0.073217 2 6 0 -0.014017 -0.025216 1.547088 3 1 0 1.021974 -0.012610 1.889183 4 1 0 -0.540668 0.867320 1.888264 5 1 0 -0.506809 -0.899516 2.005196 6 6 0 -1.436676 0.046138 -0.572442 7 1 0 -1.358505 0.113508 -1.658597 8 1 0 -2.072167 -0.824277 -0.336920 9 1 0 -1.927236 0.932913 -0.168266 10 6 0 0.792546 -1.199743 -0.571862 11 1 0 0.801666 -1.105567 -1.658811 12 1 0 1.807226 -1.145174 -0.174546 13 1 0 0.390871 -2.197296 -0.325760 14 17 0 1.075296 1.928136 -0.658597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489703 0.000000 3 H 2.154471 1.091085 0.000000 4 H 2.154435 1.091047 1.793357 0.000000 5 H 2.086125 1.103226 1.771226 1.771025 0.000000 6 C 1.489713 2.553714 3.479656 2.744493 2.898815 7 H 2.154389 3.478981 4.274263 3.717164 3.895509 8 H 2.086274 2.902407 3.897185 3.187230 2.818069 9 H 2.154483 2.742419 3.718192 2.481167 3.177947 10 C 1.489731 2.553430 2.742018 3.478854 2.901670 11 H 2.154780 3.479983 3.719052 4.275030 3.896089 12 H 2.154242 2.745041 2.481591 3.717246 3.188476 13 H 2.086147 2.896451 3.174448 3.893782 2.814857 14 Cl 2.560000 3.141215 3.203204 3.197369 4.194576 6 7 8 9 10 6 C 0.000000 7 H 1.091047 0.000000 8 H 1.103150 1.770759 0.000000 9 H 1.091044 1.793311 1.771204 0.000000 10 C 2.553752 2.744566 2.898750 3.479702 0.000000 11 H 2.741677 2.480420 3.175757 3.718068 1.091059 12 H 3.478569 3.715984 3.896027 4.273721 1.091061 13 H 2.904096 3.190076 2.819905 3.898286 1.103187 14 Cl 3.139959 3.196289 4.193540 3.200952 3.141830 11 12 13 14 11 H 0.000000 12 H 1.793255 0.000000 13 H 1.771340 1.770844 0.000000 14 Cl 3.206035 3.196132 4.195046 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288338 2.2422009 2.2420067 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 222.0935079064 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.119660 -0.214323 0.073217 2 C 2 1.9255 1.100 -0.014017 -0.025216 1.547088 3 H 3 1.4430 1.100 1.021974 -0.012610 1.889183 4 H 4 1.4430 1.100 -0.540668 0.867320 1.888264 5 H 5 1.4430 1.100 -0.506809 -0.899516 2.005196 6 C 6 1.9255 1.100 -1.436676 0.046138 -0.572442 7 H 7 1.4430 1.100 -1.358505 0.113508 -1.658597 8 H 8 1.4430 1.100 -2.072167 -0.824277 -0.336920 9 H 9 1.4430 1.100 -1.927236 0.932913 -0.168266 10 C 10 1.9255 1.100 0.792546 -1.199743 -0.571862 11 H 11 1.4430 1.100 0.801666 -1.105567 -1.658811 12 H 12 1.4430 1.100 1.807226 -1.145174 -0.174546 13 H 13 1.4430 1.100 0.390871 -2.197296 -0.325760 14 Cl 14 1.9735 1.100 1.075296 1.928136 -0.658597 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002451 -0.004324 0.001511 Rot= 1.000000 -0.000008 0.000001 -0.000008 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 800 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1151 190. Error on total polarization charges = 0.00921 SCF Done: E(RB3LYP) = -618.038006691 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009311953 0.016696035 -0.005701066 2 6 -0.000005586 0.000003833 0.000000559 3 1 -0.000014775 -0.000013491 0.000012254 4 1 -0.000015399 -0.000010980 0.000004605 5 1 -0.000016806 -0.000010344 -0.000006438 6 6 0.000009094 0.000014043 -0.000011588 7 1 0.000015522 0.000010927 -0.000009802 8 1 0.000001899 0.000004612 -0.000020161 9 1 0.000002213 0.000003094 -0.000007610 10 6 0.000011130 0.000010598 -0.000001355 11 1 0.000013026 0.000008126 0.000002190 12 1 0.000002187 -0.000001279 0.000011760 13 1 0.000001248 -0.000000002 -0.000008683 14 17 -0.009315707 -0.016715172 0.005735337 ------------------------------------------------------------------- Cartesian Forces: Max 0.016715172 RMS 0.004356301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019976806 RMS 0.002497101 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 25 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.73D-05 DEPred=-1.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0666D-01 Trust test= 1.01D+00 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02397 0.05222 Eigenvalues --- 0.05243 0.05271 0.06072 0.06087 0.06089 Eigenvalues --- 0.08178 0.08189 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16645 0.22479 0.22531 0.29753 0.29765 Eigenvalues --- 0.31014 0.34017 0.34059 0.34253 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63764304D-03 Quartic linear search produced a step of 0.01150. Iteration 1 RMS(Cart)= 0.00005542 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81513 0.00000 -0.00002 0.00002 -0.00000 2.81513 R2 2.81515 0.00000 -0.00002 0.00002 0.00000 2.81515 R3 2.81518 0.00000 -0.00002 0.00003 0.00001 2.81519 R4 4.83770 -0.01998 -0.00000 0.00000 0.00000 4.83770 R5 2.06185 0.00000 -0.00000 0.00000 -0.00000 2.06185 R6 2.06178 0.00000 -0.00000 0.00000 -0.00000 2.06178 R7 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 R8 2.06178 0.00000 -0.00000 0.00000 0.00000 2.06178 R9 2.08465 0.00000 0.00000 0.00000 0.00001 2.08466 R10 2.06177 0.00000 -0.00000 0.00000 -0.00000 2.06177 R11 2.06180 0.00000 -0.00000 0.00000 0.00000 2.06180 R12 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R13 2.08472 0.00000 0.00000 0.00000 0.00001 2.08473 A1 2.05930 0.00000 0.00003 0.00001 0.00004 2.05934 A2 2.05891 0.00000 0.00003 0.00001 0.00004 2.05895 A3 1.71478 -0.00000 -0.00006 -0.00002 -0.00008 1.71470 A4 2.05932 -0.00000 0.00003 -0.00001 0.00002 2.05934 A5 1.71373 -0.00000 -0.00006 -0.00000 -0.00006 1.71367 A6 1.71528 -0.00000 -0.00006 -0.00000 -0.00006 1.71522 A7 1.95952 0.00000 0.00001 0.00000 0.00001 1.95952 A8 1.95951 0.00000 0.00001 0.00000 0.00001 1.95952 A9 1.85308 0.00000 -0.00002 0.00001 -0.00000 1.85308 A10 1.92926 0.00000 0.00001 0.00000 0.00002 1.92927 A11 1.87873 -0.00000 -0.00001 -0.00001 -0.00002 1.87871 A12 1.87847 -0.00000 -0.00001 -0.00001 -0.00002 1.87845 A13 1.95943 -0.00000 0.00001 -0.00001 -0.00000 1.95942 A14 1.85334 0.00000 -0.00002 0.00002 0.00001 1.85335 A15 1.95957 0.00000 0.00001 0.00000 0.00001 1.95958 A16 1.87815 -0.00000 -0.00001 -0.00001 -0.00001 1.87814 A17 1.92924 0.00000 0.00001 -0.00000 0.00001 1.92925 A18 1.87884 -0.00000 -0.00001 -0.00001 -0.00001 1.87883 A19 1.95995 0.00000 0.00001 -0.00001 -0.00000 1.95995 A20 1.95918 0.00000 0.00001 0.00000 0.00001 1.95919 A21 1.85312 0.00000 -0.00002 0.00003 0.00001 1.85313 A22 1.92911 0.00000 0.00001 -0.00000 0.00001 1.92912 A23 1.87899 -0.00000 -0.00001 -0.00002 -0.00003 1.87896 A24 1.87822 -0.00000 -0.00001 -0.00000 -0.00001 1.87821 D1 -2.91050 0.00000 0.00007 0.00001 0.00008 -2.91042 D2 -0.72414 0.00000 0.00010 0.00002 0.00011 -0.72403 D3 1.32411 0.00000 0.00009 0.00001 0.00009 1.32420 D4 0.71764 -0.00000 -0.00011 -0.00002 -0.00013 0.71751 D5 2.90400 -0.00000 -0.00008 -0.00001 -0.00010 2.90390 D6 -1.33093 -0.00000 -0.00010 -0.00002 -0.00012 -1.33105 D7 -1.09728 -0.00000 -0.00002 -0.00001 -0.00003 -1.09730 D8 1.08908 0.00000 0.00001 0.00000 0.00001 1.08909 D9 3.13733 0.00000 -0.00001 -0.00000 -0.00001 3.13732 D10 2.90378 -0.00000 -0.00008 -0.00003 -0.00011 2.90366 D11 -1.33142 -0.00000 -0.00010 -0.00003 -0.00013 -1.33155 D12 0.71747 -0.00000 -0.00011 -0.00003 -0.00014 0.71734 D13 -0.72448 0.00000 0.00010 0.00000 0.00010 -0.72438 D14 1.32350 0.00000 0.00009 0.00000 0.00009 1.32359 D15 -2.91078 0.00000 0.00007 0.00001 0.00008 -2.91070 D16 1.08994 0.00000 0.00001 -0.00000 0.00001 1.08995 D17 3.13793 0.00000 -0.00000 -0.00001 -0.00001 3.13792 D18 -1.09636 0.00000 -0.00002 -0.00000 -0.00002 -1.09638 D19 -2.91433 0.00000 0.00007 0.00005 0.00012 -2.91420 D20 -0.72808 0.00000 0.00010 0.00004 0.00014 -0.72794 D21 1.31971 0.00000 0.00009 0.00006 0.00015 1.31986 D22 0.71382 -0.00000 -0.00011 0.00001 -0.00009 0.71373 D23 2.90006 -0.00000 -0.00008 0.00001 -0.00007 2.89999 D24 -1.33532 -0.00000 -0.00010 0.00003 -0.00007 -1.33539 D25 -1.09970 -0.00000 -0.00002 0.00002 0.00000 -1.09969 D26 1.08654 -0.00000 0.00001 0.00002 0.00002 1.08657 D27 3.13434 0.00000 -0.00000 0.00003 0.00003 3.13437 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.973780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,14) 2.56 -DE/DX = -0.02 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1032 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1032 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9892 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.9669 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.2497 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.9902 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.1895 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.2782 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2721 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2715 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.1739 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.5383 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6433 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6282 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.267 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.1887 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2749 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6101 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.5371 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6497 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2971 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2527 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.1759 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5298 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6581 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.614 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.7593 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.4904 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.8659 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.1179 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.3868 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.2569 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.8693 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3996 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7559 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.3741 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.285 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.1081 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.5097 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.8312 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.7757 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.449 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7899 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.817 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.9786 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.7161 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.6141 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.8989 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.1614 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.5084 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0081 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2544 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120636 -0.216074 0.073821 2 6 0 -0.014941 -0.026868 1.547675 3 1 0 1.021059 -0.014263 1.889742 4 1 0 -0.541585 0.865684 1.888820 5 1 0 -0.507726 -0.901134 2.005860 6 6 0 -1.437619 0.044461 -0.571875 7 1 0 -1.359405 0.111845 -1.658029 8 1 0 -2.073162 -0.825933 -0.336406 9 1 0 -1.928168 0.931239 -0.167693 10 6 0 0.791619 -1.201424 -0.571301 11 1 0 0.800736 -1.107201 -1.658245 12 1 0 1.806293 -1.146845 -0.173970 13 1 0 0.389984 -2.199017 -0.325270 14 17 0 1.087391 1.949822 -0.665983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489703 0.000000 3 H 2.154475 1.091084 0.000000 4 H 2.154441 1.091046 1.793366 0.000000 5 H 2.086126 1.103228 1.771217 1.771014 0.000000 6 C 1.489713 2.553742 3.479671 2.744505 2.898891 7 H 2.154387 3.478989 4.274248 3.717155 3.895583 8 H 2.086282 2.902506 3.897275 3.187308 2.818236 9 H 2.154490 2.742425 3.718193 2.481161 3.177984 10 C 1.489734 2.553464 2.742030 3.478874 2.901763 11 H 2.154783 3.479996 3.719041 4.275017 3.896178 12 H 2.154250 2.745051 2.481581 3.717244 3.188529 13 H 2.086161 2.896570 3.174536 3.893893 2.815057 14 Cl 2.588000 3.165868 3.223936 3.218064 4.220320 6 7 8 9 10 6 C 0.000000 7 H 1.091049 0.000000 8 H 1.103154 1.770753 0.000000 9 H 1.091044 1.793320 1.771198 0.000000 10 C 2.553768 2.744551 2.898817 3.479712 0.000000 11 H 2.741670 2.480379 3.175793 3.718050 1.091059 12 H 3.478578 3.715962 3.896093 4.273719 1.091061 13 H 2.904159 3.190093 2.820030 3.898353 1.103192 14 Cl 3.164638 3.217005 4.219305 3.221708 3.166512 11 12 13 14 11 H 0.000000 12 H 1.793262 0.000000 13 H 1.771328 1.770844 0.000000 14 Cl 3.226785 3.216868 4.220820 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4287415 2.2094544 2.2092733 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.3151759145 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.120636 -0.216074 0.073821 2 C 2 1.9255 1.100 -0.014941 -0.026868 1.547675 3 H 3 1.4430 1.100 1.021059 -0.014263 1.889742 4 H 4 1.4430 1.100 -0.541585 0.865684 1.888820 5 H 5 1.4430 1.100 -0.507726 -0.901134 2.005860 6 C 6 1.9255 1.100 -1.437619 0.044461 -0.571875 7 H 7 1.4430 1.100 -1.359405 0.111845 -1.658029 8 H 8 1.4430 1.100 -2.073162 -0.825933 -0.336406 9 H 9 1.4430 1.100 -1.928168 0.931239 -0.167693 10 C 10 1.9255 1.100 0.791619 -1.201424 -0.571301 11 H 11 1.4430 1.100 0.800736 -1.107201 -1.658245 12 H 12 1.4430 1.100 1.806293 -1.146845 -0.173970 13 H 13 1.4430 1.100 0.389984 -2.199017 -0.325270 14 Cl 14 1.9735 1.100 1.087391 1.949822 -0.665983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006602 0.011835 -0.004031 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1158 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1164. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1158 1087. Error on total polarization charges = 0.00922 SCF Done: E(RB3LYP) = -618.036947453 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008132572 0.014577045 -0.004978114 2 6 0.000406933 0.000739852 -0.000527430 3 1 -0.000005529 -0.000057898 0.000037368 4 1 -0.000054054 -0.000016805 0.000024202 5 1 -0.000044976 -0.000058293 -0.000140855 6 6 0.000676457 0.000731906 -0.000154799 7 1 -0.000005477 -0.000030010 -0.000030872 8 1 0.000116826 -0.000049388 0.000050199 9 1 -0.000037037 -0.000008199 0.000021864 10 6 0.000266221 0.000952210 -0.000151156 11 1 -0.000008833 -0.000024951 -0.000017557 12 1 0.000011520 -0.000041853 0.000037416 13 1 -0.000101904 0.000069042 0.000067942 14 17 -0.009352719 -0.016782660 0.005761792 ------------------------------------------------------------------- Cartesian Forces: Max 0.016782660 RMS 0.004108148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020058126 RMS 0.002512417 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 26 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02397 0.05222 Eigenvalues --- 0.05243 0.05271 0.06072 0.06087 0.06089 Eigenvalues --- 0.08178 0.08189 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16045 Eigenvalues --- 0.16645 0.22481 0.22533 0.29753 0.29765 Eigenvalues --- 0.31014 0.34017 0.34059 0.34253 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22485379D-05 EMin= 3.63764663D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308591 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81513 -0.00050 0.00000 -0.00204 -0.00204 2.81309 R2 2.81515 -0.00050 0.00000 -0.00203 -0.00203 2.81312 R3 2.81519 -0.00050 0.00000 -0.00204 -0.00204 2.81315 R4 4.89061 -0.02006 0.00000 0.00000 0.00000 4.89061 R5 2.06185 0.00002 0.00000 -0.00010 -0.00010 2.06175 R6 2.06178 0.00002 0.00000 -0.00010 -0.00010 2.06168 R7 2.08480 -0.00001 0.00000 0.00040 0.00040 2.08520 R8 2.06178 0.00002 0.00000 -0.00010 -0.00010 2.06169 R9 2.08466 -0.00001 0.00000 0.00039 0.00039 2.08505 R10 2.06177 0.00002 0.00000 -0.00010 -0.00010 2.06168 R11 2.06180 0.00002 0.00000 -0.00010 -0.00010 2.06170 R12 2.06181 0.00002 0.00000 -0.00010 -0.00010 2.06171 R13 2.08473 -0.00001 0.00000 0.00039 0.00039 2.08512 A1 2.05934 0.00005 0.00000 0.00233 0.00229 2.06163 A2 2.05895 0.00007 0.00000 0.00232 0.00228 2.06124 A3 1.71470 -0.00012 0.00000 -0.00484 -0.00483 1.70987 A4 2.05934 0.00004 0.00000 0.00226 0.00222 2.06156 A5 1.71367 -0.00011 0.00000 -0.00476 -0.00475 1.70892 A6 1.71522 -0.00011 0.00000 -0.00476 -0.00475 1.71047 A7 1.95952 0.00006 0.00000 0.00049 0.00049 1.96001 A8 1.95952 0.00005 0.00000 0.00042 0.00042 1.95994 A9 1.85308 -0.00024 0.00000 -0.00126 -0.00126 1.85182 A10 1.92927 0.00000 0.00000 0.00111 0.00111 1.93038 A11 1.87871 0.00006 0.00000 -0.00050 -0.00050 1.87822 A12 1.87845 0.00006 0.00000 -0.00046 -0.00046 1.87799 A13 1.95942 0.00006 0.00000 0.00046 0.00046 1.95988 A14 1.85335 -0.00024 0.00000 -0.00126 -0.00126 1.85209 A15 1.95958 0.00006 0.00000 0.00050 0.00050 1.96007 A16 1.87814 0.00006 0.00000 -0.00055 -0.00055 1.87759 A17 1.92925 0.00000 0.00000 0.00110 0.00110 1.93035 A18 1.87883 0.00006 0.00000 -0.00045 -0.00045 1.87838 A19 1.95995 0.00005 0.00000 0.00048 0.00048 1.96043 A20 1.95919 0.00006 0.00000 0.00045 0.00045 1.95964 A21 1.85313 -0.00024 0.00000 -0.00123 -0.00123 1.85190 A22 1.92912 -0.00000 0.00000 0.00107 0.00107 1.93019 A23 1.87896 0.00006 0.00000 -0.00045 -0.00045 1.87851 A24 1.87821 0.00006 0.00000 -0.00051 -0.00051 1.87771 D1 -2.91042 0.00013 0.00000 0.00617 0.00617 -2.90425 D2 -0.72403 0.00022 0.00000 0.00838 0.00838 -0.71565 D3 1.32420 0.00018 0.00000 0.00728 0.00728 1.33149 D4 0.71751 -0.00023 0.00000 -0.00927 -0.00927 0.70823 D5 2.90390 -0.00014 0.00000 -0.00706 -0.00707 2.89683 D6 -1.33105 -0.00018 0.00000 -0.00816 -0.00817 -1.33922 D7 -1.09730 -0.00005 0.00000 -0.00155 -0.00155 -1.09886 D8 1.08909 0.00004 0.00000 0.00066 0.00066 1.08974 D9 3.13732 -0.00000 0.00000 -0.00044 -0.00044 3.13688 D10 2.90366 -0.00014 0.00000 -0.00692 -0.00692 2.89674 D11 -1.33155 -0.00019 0.00000 -0.00810 -0.00811 -1.33966 D12 0.71734 -0.00023 0.00000 -0.00915 -0.00915 0.70819 D13 -0.72438 0.00023 0.00000 0.00855 0.00855 -0.71582 D14 1.32359 0.00018 0.00000 0.00736 0.00737 1.33096 D15 -2.91070 0.00014 0.00000 0.00632 0.00632 -2.90438 D16 1.08995 0.00005 0.00000 0.00086 0.00086 1.09080 D17 3.13792 0.00000 0.00000 -0.00033 -0.00033 3.13758 D18 -1.09638 -0.00004 0.00000 -0.00138 -0.00138 -1.09776 D19 -2.91420 0.00014 0.00000 0.00655 0.00655 -2.90765 D20 -0.72794 0.00023 0.00000 0.00871 0.00872 -0.71922 D21 1.31986 0.00018 0.00000 0.00759 0.00759 1.32745 D22 0.71373 -0.00022 0.00000 -0.00892 -0.00892 0.70481 D23 2.89999 -0.00014 0.00000 -0.00675 -0.00675 2.89324 D24 -1.33539 -0.00018 0.00000 -0.00787 -0.00788 -1.34327 D25 -1.09969 -0.00005 0.00000 -0.00122 -0.00122 -1.10092 D26 1.08657 0.00004 0.00000 0.00095 0.00095 1.08751 D27 3.13437 -0.00000 0.00000 -0.00018 -0.00018 3.13419 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.010610 0.001800 NO RMS Displacement 0.003085 0.001200 NO Predicted change in Energy=-1.614330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123779 -0.221688 0.075757 2 6 0 -0.014692 -0.026446 1.547482 3 1 0 1.021847 -0.013879 1.887742 4 1 0 -0.540945 0.867035 1.886629 5 1 0 -0.507170 -0.899233 2.009317 6 6 0 -1.437354 0.044797 -0.571970 7 1 0 -1.357115 0.112747 -1.657890 8 1 0 -2.075787 -0.824353 -0.338756 9 1 0 -1.926338 0.931980 -0.166919 10 6 0 0.791775 -1.200987 -0.571417 11 1 0 0.800063 -1.105023 -1.658162 12 1 0 1.806044 -1.144473 -0.173472 13 1 0 0.393074 -2.200427 -0.327203 14 17 0 1.084217 1.944244 -0.663992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 H 2.153819 1.091031 0.000000 4 H 2.153742 1.090996 1.793970 0.000000 5 H 2.084397 1.103441 1.771024 1.770846 0.000000 6 C 1.488638 2.553648 3.478692 2.743052 2.901634 7 H 2.153717 3.477914 4.271651 3.714660 3.898066 8 H 2.084554 2.905625 3.899936 3.188867 2.824821 9 H 2.153848 2.740828 3.715921 2.478021 3.178581 10 C 1.488656 2.553364 2.740369 3.477764 2.904909 11 H 2.154121 3.478980 3.716614 4.272336 3.898924 12 H 2.153570 2.743492 2.478268 3.714638 3.189933 13 H 2.084448 2.899467 3.175269 3.896507 2.821856 14 Cl 2.588000 3.159405 3.217061 3.210483 4.214790 6 7 8 9 10 6 C 0.000000 7 H 1.090999 0.000000 8 H 1.103363 1.770526 0.000000 9 H 1.090993 1.793922 1.771036 0.000000 10 C 2.553623 2.743000 2.901534 3.478693 0.000000 11 H 2.740061 2.477172 3.176496 3.715703 1.091005 12 H 3.477470 3.713445 3.898514 4.271109 1.091007 13 H 2.907131 3.191342 2.826480 3.900941 1.103397 14 Cl 3.158273 3.209723 4.213851 3.214841 3.160153 11 12 13 14 11 H 0.000000 12 H 1.793839 0.000000 13 H 1.771158 1.770638 0.000000 14 Cl 3.219805 3.209644 4.215377 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4289722 2.2165257 2.2163531 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.4970767739 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.123779 -0.221688 0.075757 2 C 2 1.9255 1.100 -0.014692 -0.026446 1.547482 3 H 3 1.4430 1.100 1.021847 -0.013879 1.887742 4 H 4 1.4430 1.100 -0.540945 0.867035 1.886629 5 H 5 1.4430 1.100 -0.507170 -0.899233 2.009317 6 C 6 1.9255 1.100 -1.437354 0.044797 -0.571970 7 H 7 1.4430 1.100 -1.357115 0.112747 -1.657890 8 H 8 1.4430 1.100 -2.075787 -0.824353 -0.338756 9 H 9 1.4430 1.100 -1.926338 0.931980 -0.166919 10 C 10 1.9255 1.100 0.791775 -1.200987 -0.571417 11 H 11 1.4430 1.100 0.800063 -1.105023 -1.658162 12 H 12 1.4430 1.100 1.806044 -1.144473 -0.173472 13 H 13 1.4430 1.100 0.393074 -2.200427 -0.327203 14 Cl 14 1.9735 1.100 1.084217 1.944244 -0.663992 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002377 -0.004218 0.001483 Rot= 1.000000 -0.000007 0.000000 -0.000006 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 829 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 706 239. Error on total polarization charges = 0.00922 SCF Done: E(RB3LYP) = -618.036963744 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009071462 0.016264934 -0.005554183 2 6 -0.000006158 0.000002622 0.000001048 3 1 -0.000014723 -0.000014256 0.000012135 4 1 -0.000015438 -0.000011565 0.000004984 5 1 -0.000016620 -0.000011365 -0.000006806 6 6 0.000008468 0.000012882 -0.000011003 7 1 0.000014970 0.000011543 -0.000009463 8 1 0.000001827 0.000005108 -0.000020582 9 1 0.000002254 0.000003053 -0.000006886 10 6 0.000010945 0.000010392 -0.000000556 11 1 0.000013308 0.000009834 0.000001384 12 1 0.000002071 -0.000000836 0.000011289 13 1 0.000001413 -0.000000090 -0.000009679 14 17 -0.009073779 -0.016282258 0.005588319 ------------------------------------------------------------------- Cartesian Forces: Max 0.016282258 RMS 0.004243669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019459546 RMS 0.002432444 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 26 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.61D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.0454D-01 1.0429D-01 Trust test= 1.01D+00 RLast= 3.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02367 0.05213 Eigenvalues --- 0.05235 0.05263 0.06080 0.06095 0.06097 Eigenvalues --- 0.08205 0.08216 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16656 0.22612 0.22665 0.29753 0.29765 Eigenvalues --- 0.31056 0.34017 0.34059 0.34256 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63794528D-03 Quartic linear search produced a step of 0.01113. Iteration 1 RMS(Cart)= 0.00005876 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81309 0.00000 -0.00002 0.00002 0.00000 2.81309 R2 2.81312 0.00000 -0.00002 0.00003 0.00000 2.81312 R3 2.81315 0.00000 -0.00002 0.00003 0.00000 2.81316 R4 4.89061 -0.01946 0.00000 0.00000 0.00000 4.89061 R5 2.06175 0.00000 -0.00000 0.00000 -0.00000 2.06175 R6 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R7 2.08520 -0.00000 0.00000 -0.00000 0.00000 2.08521 R8 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R9 2.08505 0.00000 0.00000 0.00000 0.00000 2.08506 R10 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R11 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R12 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R13 2.08512 0.00000 0.00000 0.00000 0.00001 2.08513 A1 2.06163 0.00000 0.00003 0.00000 0.00003 2.06166 A2 2.06124 0.00000 0.00003 0.00001 0.00004 2.06127 A3 1.70987 -0.00000 -0.00005 -0.00003 -0.00008 1.70979 A4 2.06156 -0.00000 0.00002 -0.00000 0.00002 2.06158 A5 1.70892 0.00000 -0.00005 0.00001 -0.00005 1.70887 A6 1.71047 -0.00000 -0.00005 -0.00001 -0.00006 1.71041 A7 1.96001 0.00000 0.00001 -0.00000 0.00000 1.96002 A8 1.95994 0.00000 0.00000 0.00000 0.00001 1.95995 A9 1.85182 0.00000 -0.00001 0.00001 -0.00000 1.85182 A10 1.93038 0.00000 0.00001 0.00000 0.00002 1.93040 A11 1.87822 -0.00000 -0.00001 -0.00001 -0.00002 1.87820 A12 1.87799 -0.00000 -0.00001 -0.00001 -0.00002 1.87797 A13 1.95988 -0.00000 0.00001 -0.00000 0.00000 1.95988 A14 1.85209 0.00000 -0.00001 0.00002 0.00001 1.85210 A15 1.96007 0.00000 0.00001 0.00000 0.00001 1.96008 A16 1.87759 -0.00000 -0.00001 -0.00001 -0.00002 1.87757 A17 1.93035 0.00000 0.00001 -0.00000 0.00001 1.93036 A18 1.87838 -0.00000 -0.00000 -0.00001 -0.00001 1.87837 A19 1.96043 -0.00000 0.00001 -0.00001 -0.00001 1.96042 A20 1.95964 0.00000 0.00000 0.00000 0.00001 1.95964 A21 1.85190 0.00000 -0.00001 0.00003 0.00002 1.85191 A22 1.93019 0.00000 0.00001 -0.00000 0.00001 1.93020 A23 1.87851 -0.00000 -0.00001 -0.00002 -0.00002 1.87849 A24 1.87771 -0.00000 -0.00001 0.00000 -0.00000 1.87770 D1 -2.90425 0.00000 0.00007 0.00000 0.00007 -2.90417 D2 -0.71565 0.00000 0.00009 0.00001 0.00010 -0.71554 D3 1.33149 0.00000 0.00008 0.00001 0.00009 1.33158 D4 0.70823 -0.00000 -0.00010 -0.00003 -0.00013 0.70810 D5 2.89683 -0.00000 -0.00008 -0.00002 -0.00010 2.89673 D6 -1.33922 -0.00000 -0.00009 -0.00002 -0.00011 -1.33933 D7 -1.09886 -0.00000 -0.00002 -0.00000 -0.00002 -1.09888 D8 1.08974 0.00000 0.00001 0.00000 0.00001 1.08975 D9 3.13688 0.00000 -0.00000 -0.00000 -0.00001 3.13687 D10 2.89674 -0.00000 -0.00008 -0.00001 -0.00009 2.89665 D11 -1.33966 -0.00000 -0.00009 -0.00002 -0.00011 -1.33976 D12 0.70819 -0.00000 -0.00010 -0.00001 -0.00011 0.70807 D13 -0.71582 0.00000 0.00010 0.00002 0.00012 -0.71571 D14 1.33096 0.00000 0.00008 0.00002 0.00010 1.33106 D15 -2.90438 0.00000 0.00007 0.00002 0.00009 -2.90429 D16 1.09080 0.00000 0.00001 0.00001 0.00002 1.09082 D17 3.13758 0.00000 -0.00000 0.00001 0.00001 3.13759 D18 -1.09776 0.00000 -0.00002 0.00002 0.00000 -1.09776 D19 -2.90765 0.00000 0.00007 0.00009 0.00016 -2.90749 D20 -0.71922 0.00000 0.00010 0.00008 0.00017 -0.71905 D21 1.32745 0.00000 0.00008 0.00010 0.00018 1.32764 D22 0.70481 -0.00000 -0.00010 0.00006 -0.00004 0.70476 D23 2.89324 -0.00000 -0.00008 0.00004 -0.00003 2.89321 D24 -1.34327 -0.00000 -0.00009 0.00006 -0.00002 -1.34329 D25 -1.10092 -0.00000 -0.00001 0.00006 0.00004 -1.10087 D26 1.08751 -0.00000 0.00001 0.00004 0.00005 1.08757 D27 3.13419 -0.00000 -0.00000 0.00006 0.00006 3.13425 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.760892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4886 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4886 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4887 -DE/DX = 0.0 ! ! R4 R(1,14) 2.588 -DE/DX = -0.0195 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1034 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1034 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1225 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.1001 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.9681 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.1184 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.914 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.0027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3003 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2963 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.1018 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.6027 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6139 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6007 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2928 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.1168 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3039 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5778 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.6009 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6233 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3243 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2789 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.1058 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5917 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6308 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.4011 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.0036 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.2886 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.5789 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.9763 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.7315 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.9598 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4377 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7299 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.9712 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.7568 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.5761 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.0137 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.2583 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.4088 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.4983 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7703 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8968 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.5963 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.2085 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.0576 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.3825 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.7704 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.9636 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0778 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.31 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124753 -0.223437 0.076357 2 6 0 -0.015616 -0.028096 1.548066 3 1 0 1.020933 -0.015529 1.888297 4 1 0 -0.541862 0.865401 1.887181 5 1 0 -0.508085 -0.900851 2.009976 6 6 0 -1.438301 0.043115 -0.571401 7 1 0 -1.358034 0.111060 -1.657321 8 1 0 -2.076788 -0.826007 -0.338216 9 1 0 -1.927265 0.930309 -0.166351 10 6 0 0.790850 -1.202667 -0.570855 11 1 0 0.799165 -1.106626 -1.657593 12 1 0 1.805105 -1.146161 -0.172871 13 1 0 0.392171 -2.202146 -0.326744 14 17 0 1.096321 1.965930 -0.671379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 H 2.153822 1.091031 0.000000 4 H 2.153747 1.090995 1.793980 0.000000 5 H 2.084398 1.103443 1.771015 1.770837 0.000000 6 C 1.488640 2.553672 3.478704 2.743061 2.901703 7 H 2.153720 3.477924 4.271640 3.714654 3.898133 8 H 2.084563 2.905710 3.900014 3.188927 2.824967 9 H 2.153854 2.740833 3.715919 2.478013 3.178618 10 C 1.488659 2.553395 2.740376 3.477781 2.904998 11 H 2.154120 3.478986 3.716586 4.272314 3.899014 12 H 2.153576 2.743486 2.478239 3.714626 3.189960 13 H 2.084465 2.899602 3.175381 3.896630 2.822072 14 Cl 2.616000 3.184098 3.237870 3.231259 4.240544 6 7 8 9 10 6 C 0.000000 7 H 1.091000 0.000000 8 H 1.103365 1.770519 0.000000 9 H 1.090993 1.793930 1.771028 0.000000 10 C 2.553642 2.742989 2.901610 3.478701 0.000000 11 H 2.740068 2.477149 3.176572 3.715687 1.091006 12 H 3.477483 3.713441 3.898581 4.271108 1.091007 13 H 2.907178 3.191328 2.826597 3.900998 1.103401 14 Cl 3.183005 3.230554 4.239638 3.235682 3.184874 11 12 13 14 11 H 0.000000 12 H 1.793845 0.000000 13 H 1.771149 1.770640 0.000000 14 Cl 3.240605 3.230479 4.241163 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4288848 2.1842636 2.1841016 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.7283957704 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.124753 -0.223437 0.076357 2 C 2 1.9255 1.100 -0.015616 -0.028096 1.548066 3 H 3 1.4430 1.100 1.020933 -0.015529 1.888297 4 H 4 1.4430 1.100 -0.541862 0.865401 1.887181 5 H 5 1.4430 1.100 -0.508085 -0.900851 2.009976 6 C 6 1.9255 1.100 -1.438301 0.043115 -0.571401 7 H 7 1.4430 1.100 -1.358034 0.111060 -1.657321 8 H 8 1.4430 1.100 -2.076788 -0.826007 -0.338216 9 H 9 1.4430 1.100 -1.927265 0.930309 -0.166351 10 C 10 1.9255 1.100 0.790850 -1.202667 -0.570855 11 H 11 1.4430 1.100 0.799165 -1.106626 -1.657593 12 H 12 1.4430 1.100 1.805105 -1.146161 -0.172871 13 H 13 1.4430 1.100 0.392171 -2.202146 -0.326744 14 Cl 14 1.9735 1.100 1.096321 1.965930 -0.671379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006606 0.011836 -0.004032 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4078668. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 686 510. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 732 459. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -618.035932761 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007918252 0.014194406 -0.004846382 2 6 0.000391653 0.000707635 -0.000515118 3 1 -0.000003606 -0.000054433 0.000036975 4 1 -0.000053310 -0.000013833 0.000023559 5 1 -0.000043752 -0.000057301 -0.000135583 6 6 0.000659842 0.000703601 -0.000143946 7 1 -0.000005274 -0.000029574 -0.000031214 8 1 0.000112034 -0.000046742 0.000046413 9 1 -0.000036549 -0.000005384 0.000022619 10 6 0.000252021 0.000923722 -0.000142302 11 1 -0.000011154 -0.000025622 -0.000018025 12 1 0.000012580 -0.000041806 0.000037827 13 1 -0.000097068 0.000066612 0.000063424 14 17 -0.009095668 -0.016321281 0.005601753 ------------------------------------------------------------------- Cartesian Forces: Max 0.016321281 RMS 0.003997155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019506262 RMS 0.002443215 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 27 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02367 0.05213 Eigenvalues --- 0.05235 0.05263 0.06079 0.06095 0.06097 Eigenvalues --- 0.08205 0.08216 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16656 0.22614 0.22667 0.29753 0.29765 Eigenvalues --- 0.31056 0.34017 0.34059 0.34256 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02446449D-05 EMin= 3.63794778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299888 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81309 -0.00049 0.00000 -0.00197 -0.00197 2.81112 R2 2.81312 -0.00049 0.00000 -0.00196 -0.00196 2.81116 R3 2.81316 -0.00049 0.00000 -0.00196 -0.00196 2.81120 R4 4.94352 -0.01951 0.00000 0.00000 0.00000 4.94352 R5 2.06175 0.00002 0.00000 -0.00009 -0.00009 2.06166 R6 2.06168 0.00002 0.00000 -0.00008 -0.00008 2.06160 R7 2.08521 -0.00000 0.00000 0.00039 0.00039 2.08560 R8 2.06169 0.00002 0.00000 -0.00009 -0.00009 2.06161 R9 2.08506 -0.00001 0.00000 0.00038 0.00038 2.08544 R10 2.06168 0.00002 0.00000 -0.00009 -0.00009 2.06159 R11 2.06170 0.00002 0.00000 -0.00009 -0.00009 2.06161 R12 2.06171 0.00002 0.00000 -0.00009 -0.00009 2.06161 R13 2.08513 -0.00001 0.00000 0.00038 0.00038 2.08550 A1 2.06166 0.00005 0.00000 0.00219 0.00215 2.06381 A2 2.06127 0.00006 0.00000 0.00220 0.00216 2.06344 A3 1.70979 -0.00011 0.00000 -0.00471 -0.00470 1.70509 A4 2.06158 0.00004 0.00000 0.00211 0.00208 2.06365 A5 1.70887 -0.00010 0.00000 -0.00462 -0.00462 1.70426 A6 1.71041 -0.00011 0.00000 -0.00462 -0.00461 1.70580 A7 1.96002 0.00006 0.00000 0.00048 0.00048 1.96049 A8 1.95995 0.00005 0.00000 0.00040 0.00040 1.96035 A9 1.85182 -0.00023 0.00000 -0.00121 -0.00121 1.85061 A10 1.93040 0.00000 0.00000 0.00108 0.00107 1.93147 A11 1.87820 0.00006 0.00000 -0.00048 -0.00048 1.87772 A12 1.87797 0.00006 0.00000 -0.00045 -0.00045 1.87752 A13 1.95988 0.00005 0.00000 0.00043 0.00043 1.96031 A14 1.85210 -0.00023 0.00000 -0.00120 -0.00120 1.85090 A15 1.96008 0.00005 0.00000 0.00048 0.00048 1.96056 A16 1.87757 0.00005 0.00000 -0.00055 -0.00055 1.87702 A17 1.93036 0.00000 0.00000 0.00108 0.00107 1.93144 A18 1.87837 0.00006 0.00000 -0.00044 -0.00044 1.87793 A19 1.96042 0.00005 0.00000 0.00045 0.00045 1.96087 A20 1.95964 0.00006 0.00000 0.00044 0.00044 1.96009 A21 1.85191 -0.00023 0.00000 -0.00117 -0.00117 1.85074 A22 1.93020 0.00000 0.00000 0.00106 0.00106 1.93125 A23 1.87849 0.00006 0.00000 -0.00047 -0.00047 1.87802 A24 1.87770 0.00005 0.00000 -0.00050 -0.00050 1.87721 D1 -2.90417 0.00013 0.00000 0.00612 0.00612 -2.89805 D2 -0.71554 0.00022 0.00000 0.00826 0.00826 -0.70728 D3 1.33158 0.00017 0.00000 0.00719 0.00719 1.33877 D4 0.70810 -0.00022 0.00000 -0.00895 -0.00895 0.69915 D5 2.89673 -0.00013 0.00000 -0.00681 -0.00681 2.88992 D6 -1.33933 -0.00018 0.00000 -0.00788 -0.00788 -1.34721 D7 -1.09888 -0.00004 0.00000 -0.00142 -0.00142 -1.10030 D8 1.08975 0.00004 0.00000 0.00072 0.00072 1.09047 D9 3.13687 -0.00000 0.00000 -0.00035 -0.00035 3.13652 D10 2.89665 -0.00014 0.00000 -0.00674 -0.00674 2.88991 D11 -1.33976 -0.00018 0.00000 -0.00791 -0.00791 -1.34767 D12 0.70807 -0.00022 0.00000 -0.00891 -0.00891 0.69916 D13 -0.71571 0.00022 0.00000 0.00835 0.00836 -0.70735 D14 1.33106 0.00017 0.00000 0.00719 0.00719 1.33825 D15 -2.90429 0.00013 0.00000 0.00618 0.00619 -2.89810 D16 1.09082 0.00005 0.00000 0.00085 0.00085 1.09167 D17 3.13759 0.00000 0.00000 -0.00032 -0.00032 3.13728 D18 -1.09776 -0.00004 0.00000 -0.00132 -0.00132 -1.09908 D19 -2.90749 0.00013 0.00000 0.00644 0.00645 -2.90105 D20 -0.71905 0.00022 0.00000 0.00857 0.00857 -0.71048 D21 1.32764 0.00018 0.00000 0.00749 0.00750 1.33513 D22 0.70476 -0.00022 0.00000 -0.00864 -0.00865 0.69612 D23 2.89321 -0.00013 0.00000 -0.00652 -0.00652 2.88669 D24 -1.34329 -0.00017 0.00000 -0.00759 -0.00760 -1.35089 D25 -1.10087 -0.00004 0.00000 -0.00113 -0.00113 -1.10201 D26 1.08757 0.00004 0.00000 0.00099 0.00099 1.08856 D27 3.13425 -0.00000 0.00000 -0.00009 -0.00009 3.13417 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.010302 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-1.513916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127798 -0.228888 0.078245 2 6 0 -0.015374 -0.027683 1.547860 3 1 0 1.021697 -0.015064 1.886336 4 1 0 -0.541319 0.866675 1.885024 5 1 0 -0.507465 -0.899021 2.013330 6 6 0 -1.438015 0.043429 -0.571470 7 1 0 -1.355775 0.111897 -1.657164 8 1 0 -2.079328 -0.824456 -0.340490 9 1 0 -1.925456 0.931025 -0.165587 10 6 0 0.790977 -1.202238 -0.570956 11 1 0 0.798503 -1.104465 -1.657495 12 1 0 1.804828 -1.143919 -0.172338 13 1 0 0.395120 -2.203509 -0.328701 14 17 0 1.093246 1.960510 -0.669446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487579 0.000000 3 H 2.153196 1.090982 0.000000 4 H 2.153069 1.090951 1.794570 0.000000 5 H 2.082733 1.103651 1.770831 1.770675 0.000000 6 C 1.487601 2.553532 3.477703 2.741562 2.904364 7 H 2.153070 3.476829 4.269062 3.712159 3.900527 8 H 2.082909 2.908714 3.902592 3.190346 2.831392 9 H 2.153237 2.739240 3.713648 2.474870 3.179221 10 C 1.487621 2.553265 2.738776 3.476672 2.907993 11 H 2.153476 3.477953 3.714209 4.269655 3.901630 12 H 2.152931 2.741933 2.475024 3.712092 3.191209 13 H 2.082828 2.902448 3.176205 3.899169 2.828685 14 Cl 2.616000 3.177797 3.231104 3.223910 4.235148 6 7 8 9 10 6 C 0.000000 7 H 1.090955 0.000000 8 H 1.103566 1.770287 0.000000 9 H 1.090947 1.794522 1.770871 0.000000 10 C 2.553447 2.741413 2.904218 3.477663 0.000000 11 H 2.738453 2.473954 3.177234 3.713349 1.090956 12 H 3.476368 3.710956 3.900897 4.268543 1.090959 13 H 2.909992 3.192421 2.832811 3.903458 1.103600 14 Cl 3.176804 3.223456 4.234321 3.228974 3.178686 11 12 13 14 11 H 0.000000 12 H 1.794419 0.000000 13 H 1.770962 1.770439 0.000000 14 Cl 3.233758 3.223499 4.235864 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4292385 2.1910276 2.1908797 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.9044314710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.127798 -0.228888 0.078245 2 C 2 1.9255 1.100 -0.015374 -0.027683 1.547860 3 H 3 1.4430 1.100 1.021697 -0.015064 1.886336 4 H 4 1.4430 1.100 -0.541319 0.866675 1.885024 5 H 5 1.4430 1.100 -0.507465 -0.899021 2.013330 6 C 6 1.9255 1.100 -1.438015 0.043429 -0.571470 7 H 7 1.4430 1.100 -1.355775 0.111897 -1.657164 8 H 8 1.4430 1.100 -2.079328 -0.824456 -0.340490 9 H 9 1.4430 1.100 -1.925456 0.931025 -0.165587 10 C 10 1.9255 1.100 0.790977 -1.202238 -0.570956 11 H 11 1.4430 1.100 0.798503 -1.104465 -1.657495 12 H 12 1.4430 1.100 1.804828 -1.143919 -0.172338 13 H 13 1.4430 1.100 0.395120 -2.203509 -0.328701 14 Cl 14 1.9735 1.100 1.093246 1.960510 -0.669446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.87D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002303 -0.004097 0.001446 Rot= 1.000000 -0.000006 -0.000000 -0.000005 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4064688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1143 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 904 622. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -618.035948043 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008832547 0.015836052 -0.005407491 2 6 -0.000006627 0.000000363 0.000001394 3 1 -0.000013839 -0.000014048 0.000011512 4 1 -0.000014481 -0.000010833 0.000004643 5 1 -0.000015723 -0.000011437 -0.000006732 6 6 0.000008113 0.000013213 -0.000011252 7 1 0.000014146 0.000011714 -0.000008702 8 1 0.000001488 0.000005281 -0.000019921 9 1 0.000002673 0.000003353 -0.000006212 10 6 0.000009909 0.000009857 -0.000000462 11 1 0.000013116 0.000010442 0.000000893 12 1 0.000001682 -0.000000796 0.000010795 13 1 0.000001368 -0.000000634 -0.000009105 14 17 -0.008834373 -0.015852524 0.005440641 ------------------------------------------------------------------- Cartesian Forces: Max 0.015852524 RMS 0.004131724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018945936 RMS 0.002368243 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 27 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-05 DEPred=-1.51D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 5.0454D-01 1.0163D-01 Trust test= 1.01D+00 RLast= 3.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02337 0.05205 Eigenvalues --- 0.05227 0.05256 0.06087 0.06103 0.06105 Eigenvalues --- 0.08230 0.08242 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16669 0.22740 0.22794 0.29753 0.29765 Eigenvalues --- 0.31096 0.34017 0.34059 0.34259 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34487 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63819253D-03 Quartic linear search produced a step of 0.01124. Iteration 1 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81112 0.00000 -0.00002 0.00002 -0.00000 2.81111 R2 2.81116 0.00000 -0.00002 0.00003 0.00000 2.81116 R3 2.81120 0.00000 -0.00002 0.00002 0.00000 2.81120 R4 4.94352 -0.01895 0.00000 0.00000 0.00000 4.94352 R5 2.06166 0.00000 -0.00000 0.00000 -0.00000 2.06166 R6 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R7 2.08560 -0.00000 0.00000 -0.00000 0.00000 2.08560 R8 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06161 R9 2.08544 0.00000 0.00000 0.00000 0.00001 2.08544 R10 2.06159 0.00000 -0.00000 0.00000 -0.00000 2.06159 R11 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06161 R12 2.06161 0.00000 -0.00000 0.00000 -0.00000 2.06161 R13 2.08550 0.00000 0.00000 0.00001 0.00001 2.08551 A1 2.06381 0.00000 0.00002 0.00000 0.00003 2.06384 A2 2.06344 0.00000 0.00002 0.00001 0.00003 2.06347 A3 1.70509 -0.00000 -0.00005 -0.00003 -0.00008 1.70501 A4 2.06365 -0.00000 0.00002 0.00000 0.00003 2.06368 A5 1.70426 -0.00000 -0.00005 -0.00000 -0.00005 1.70420 A6 1.70580 -0.00000 -0.00005 -0.00001 -0.00006 1.70574 A7 1.96049 -0.00000 0.00001 -0.00000 0.00000 1.96049 A8 1.96035 0.00000 0.00000 -0.00000 0.00000 1.96035 A9 1.85061 0.00000 -0.00001 0.00002 0.00000 1.85062 A10 1.93147 0.00000 0.00001 0.00000 0.00001 1.93149 A11 1.87772 -0.00000 -0.00001 -0.00001 -0.00001 1.87770 A12 1.87752 -0.00000 -0.00001 -0.00000 -0.00001 1.87751 A13 1.96031 0.00000 0.00000 -0.00000 0.00000 1.96032 A14 1.85090 0.00000 -0.00001 0.00002 0.00001 1.85091 A15 1.96056 0.00000 0.00001 -0.00000 0.00000 1.96056 A16 1.87702 -0.00000 -0.00001 -0.00001 -0.00001 1.87700 A17 1.93144 0.00000 0.00001 -0.00000 0.00001 1.93145 A18 1.87793 -0.00000 -0.00000 -0.00001 -0.00001 1.87791 A19 1.96087 -0.00000 0.00001 -0.00001 -0.00001 1.96087 A20 1.96009 -0.00000 0.00000 -0.00001 -0.00000 1.96008 A21 1.85074 0.00000 -0.00001 0.00003 0.00002 1.85076 A22 1.93125 0.00000 0.00001 -0.00001 0.00001 1.93126 A23 1.87802 -0.00000 -0.00001 -0.00001 -0.00001 1.87800 A24 1.87721 -0.00000 -0.00001 -0.00000 -0.00001 1.87720 D1 -2.89805 0.00000 0.00007 0.00001 0.00008 -2.89797 D2 -0.70728 0.00000 0.00009 0.00001 0.00010 -0.70718 D3 1.33877 0.00000 0.00008 0.00001 0.00009 1.33886 D4 0.69915 -0.00000 -0.00010 -0.00002 -0.00012 0.69903 D5 2.88992 -0.00000 -0.00008 -0.00003 -0.00010 2.88982 D6 -1.34721 -0.00000 -0.00009 -0.00002 -0.00011 -1.34733 D7 -1.10030 -0.00000 -0.00002 -0.00000 -0.00002 -1.10032 D8 1.09047 0.00000 0.00001 -0.00001 0.00000 1.09047 D9 3.13652 0.00000 -0.00000 -0.00000 -0.00001 3.13651 D10 2.88991 -0.00000 -0.00008 -0.00000 -0.00008 2.88983 D11 -1.34767 -0.00000 -0.00009 0.00000 -0.00009 -1.34776 D12 0.69916 -0.00000 -0.00010 0.00000 -0.00010 0.69906 D13 -0.70735 0.00000 0.00009 0.00003 0.00013 -0.70723 D14 1.33825 0.00000 0.00008 0.00004 0.00012 1.33837 D15 -2.89810 0.00000 0.00007 0.00004 0.00011 -2.89799 D16 1.09167 0.00000 0.00001 0.00003 0.00004 1.09171 D17 3.13728 0.00000 -0.00000 0.00003 0.00003 3.13730 D18 -1.09908 0.00000 -0.00001 0.00003 0.00002 -1.09906 D19 -2.90105 0.00000 0.00007 0.00010 0.00017 -2.90088 D20 -0.71048 0.00000 0.00010 0.00008 0.00017 -0.71031 D21 1.33513 0.00000 0.00008 0.00009 0.00017 1.33531 D22 0.69612 -0.00000 -0.00010 0.00006 -0.00004 0.69608 D23 2.88669 -0.00000 -0.00007 0.00004 -0.00003 2.88665 D24 -1.35089 -0.00000 -0.00009 0.00006 -0.00003 -1.35092 D25 -1.10201 -0.00000 -0.00001 0.00006 0.00005 -1.10196 D26 1.08856 -0.00000 0.00001 0.00004 0.00006 1.08861 D27 3.13417 -0.00000 -0.00000 0.00006 0.00006 3.13423 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.620453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4876 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4876 -DE/DX = 0.0 ! ! R4 R(1,14) 2.616 -DE/DX = -0.0189 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1037 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1036 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.091 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2476 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.2263 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.6943 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.2385 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.6468 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.7351 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3279 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3196 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.0323 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.6653 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5853 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5737 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3177 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.0487 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3319 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5452 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.6632 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5973 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3496 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3046 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.0395 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6527 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6024 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.556 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.0461 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.5242 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.7056 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.0586 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.5804 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.1897 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.0424 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4795 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7093 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.5796 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.216 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.0589 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.5283 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.6761 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.049 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.5482 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7526 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.9725 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.2177 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.7074 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.4974 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.8846 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.3949 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.4003 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1404 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.3698 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128773 -0.230639 0.078843 2 6 0 -0.016299 -0.029341 1.548440 3 1 0 1.020783 -0.016719 1.886883 4 1 0 -0.542234 0.865036 1.885570 5 1 0 -0.508377 -0.900647 2.013986 6 6 0 -1.438964 0.041750 -0.570902 7 1 0 -1.356702 0.110203 -1.656596 8 1 0 -2.080339 -0.826098 -0.339941 9 1 0 -1.926371 0.929366 -0.165025 10 6 0 0.790053 -1.203919 -0.570391 11 1 0 0.797615 -1.106066 -1.656924 12 1 0 1.803887 -1.145602 -0.171727 13 1 0 0.394224 -2.205231 -0.328236 14 17 0 1.105337 1.982201 -0.676835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 H 2.153195 1.090982 0.000000 4 H 2.153071 1.090951 1.794579 0.000000 5 H 2.082736 1.103652 1.770824 1.770670 0.000000 6 C 1.487603 2.553555 3.477712 2.741565 2.904437 7 H 2.153075 3.476839 4.269050 3.712152 3.900596 8 H 2.082921 2.908791 3.902665 3.190392 2.831535 9 H 2.153240 2.739244 3.713640 2.474856 3.179268 10 C 1.487623 2.553289 2.738772 3.476680 2.908075 11 H 2.153475 3.477952 3.714169 4.269626 3.901717 12 H 2.152932 2.741914 2.474975 3.712064 3.191224 13 H 2.082847 2.902574 3.176305 3.899285 2.828892 14 Cl 2.644000 3.202533 3.251996 3.244760 4.260916 6 7 8 9 10 6 C 0.000000 7 H 1.090956 0.000000 8 H 1.103569 1.770280 0.000000 9 H 1.090947 1.794529 1.770863 0.000000 10 C 2.553470 2.741408 2.904308 3.477670 0.000000 11 H 2.738468 2.473943 3.177333 3.713333 1.090957 12 H 3.476381 3.710957 3.900972 4.268531 1.090959 13 H 2.910049 3.192416 2.832950 3.903523 1.103606 14 Cl 3.201568 3.244371 4.260114 3.249871 3.203450 11 12 13 14 11 H 0.000000 12 H 1.794424 0.000000 13 H 1.770960 1.770440 0.000000 14 Cl 3.254637 3.244419 4.261665 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4291570 2.1592521 2.1591091 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.1453684955 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.128773 -0.230639 0.078843 2 C 2 1.9255 1.100 -0.016299 -0.029341 1.548440 3 H 3 1.4430 1.100 1.020783 -0.016719 1.886883 4 H 4 1.4430 1.100 -0.542234 0.865036 1.885570 5 H 5 1.4430 1.100 -0.508377 -0.900647 2.013986 6 C 6 1.9255 1.100 -1.438964 0.041750 -0.570902 7 H 7 1.4430 1.100 -1.356702 0.110203 -1.656596 8 H 8 1.4430 1.100 -2.080339 -0.826098 -0.339941 9 H 9 1.4430 1.100 -1.926371 0.929366 -0.165025 10 C 10 1.9255 1.100 0.790053 -1.203919 -0.570391 11 H 11 1.4430 1.100 0.797615 -1.106066 -1.656924 12 H 12 1.4430 1.100 1.803887 -1.145602 -0.171727 13 H 13 1.4430 1.100 0.394224 -2.205231 -0.328236 14 Cl 14 1.9735 1.100 1.105337 1.982201 -0.676835 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006600 0.011836 -0.004034 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4078668. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 876 630. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 887 636. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -618.034945150 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007705939 0.013815320 -0.004715984 2 6 0.000376091 0.000676547 -0.000502182 3 1 -0.000000856 -0.000050132 0.000036211 4 1 -0.000052043 -0.000011736 0.000024039 5 1 -0.000041857 -0.000055135 -0.000130196 6 6 0.000642459 0.000677998 -0.000134170 7 1 -0.000004953 -0.000029609 -0.000031199 8 1 0.000107292 -0.000044123 0.000043657 9 1 -0.000036824 -0.000003670 0.000022775 10 6 0.000238426 0.000895051 -0.000134532 11 1 -0.000013891 -0.000026474 -0.000018533 12 1 0.000013275 -0.000043506 0.000038566 13 1 -0.000092640 0.000064071 0.000060089 14 17 -0.008840417 -0.015864601 0.005441460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015864601 RMS 0.003887159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018959099 RMS 0.002374595 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 28 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02337 0.05205 Eigenvalues --- 0.05227 0.05256 0.06087 0.06103 0.06105 Eigenvalues --- 0.08231 0.08242 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16669 0.22742 0.22796 0.29753 0.29765 Eigenvalues --- 0.31096 0.34017 0.34059 0.34259 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34487 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82821100D-05 EMin= 3.63819420D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290881 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81111 -0.00047 0.00000 -0.00189 -0.00189 2.80922 R2 2.81116 -0.00047 0.00000 -0.00189 -0.00189 2.80928 R3 2.81120 -0.00047 0.00000 -0.00188 -0.00188 2.80931 R4 4.99644 -0.01896 0.00000 0.00000 -0.00000 4.99644 R5 2.06166 0.00002 0.00000 -0.00008 -0.00008 2.06157 R6 2.06160 0.00002 0.00000 -0.00008 -0.00008 2.06152 R7 2.08560 -0.00000 0.00000 0.00038 0.00038 2.08598 R8 2.06161 0.00002 0.00000 -0.00008 -0.00008 2.06153 R9 2.08544 -0.00001 0.00000 0.00037 0.00037 2.08581 R10 2.06159 0.00002 0.00000 -0.00008 -0.00008 2.06151 R11 2.06161 0.00002 0.00000 -0.00009 -0.00009 2.06152 R12 2.06161 0.00002 0.00000 -0.00008 -0.00008 2.06153 R13 2.08551 -0.00001 0.00000 0.00037 0.00037 2.08588 A1 2.06384 0.00005 0.00000 0.00206 0.00203 2.06587 A2 2.06347 0.00006 0.00000 0.00207 0.00204 2.06551 A3 1.70501 -0.00011 0.00000 -0.00456 -0.00455 1.70046 A4 2.06368 0.00004 0.00000 0.00197 0.00194 2.06561 A5 1.70420 -0.00010 0.00000 -0.00450 -0.00449 1.69971 A6 1.70574 -0.00010 0.00000 -0.00448 -0.00447 1.70127 A7 1.96049 0.00006 0.00000 0.00046 0.00046 1.96095 A8 1.96035 0.00004 0.00000 0.00039 0.00039 1.96073 A9 1.85062 -0.00022 0.00000 -0.00117 -0.00117 1.84945 A10 1.93149 0.00000 0.00000 0.00104 0.00104 1.93252 A11 1.87770 0.00005 0.00000 -0.00047 -0.00047 1.87724 A12 1.87751 0.00006 0.00000 -0.00045 -0.00045 1.87706 A13 1.96032 0.00005 0.00000 0.00041 0.00041 1.96073 A14 1.85091 -0.00022 0.00000 -0.00114 -0.00114 1.84977 A15 1.96056 0.00005 0.00000 0.00048 0.00047 1.96104 A16 1.87700 0.00005 0.00000 -0.00056 -0.00056 1.87645 A17 1.93145 0.00000 0.00000 0.00105 0.00105 1.93249 A18 1.87791 0.00005 0.00000 -0.00043 -0.00043 1.87748 A19 1.96087 0.00005 0.00000 0.00042 0.00042 1.96128 A20 1.96008 0.00006 0.00000 0.00044 0.00044 1.96052 A21 1.85076 -0.00022 0.00000 -0.00112 -0.00112 1.84964 A22 1.93126 0.00000 0.00000 0.00104 0.00104 1.93230 A23 1.87800 0.00005 0.00000 -0.00048 -0.00048 1.87752 A24 1.87720 0.00005 0.00000 -0.00050 -0.00050 1.87670 D1 -2.89797 0.00013 0.00000 0.00614 0.00615 -2.89183 D2 -0.70718 0.00021 0.00000 0.00821 0.00822 -0.69896 D3 1.33886 0.00017 0.00000 0.00717 0.00718 1.34603 D4 0.69903 -0.00021 0.00000 -0.00854 -0.00854 0.69049 D5 2.88982 -0.00013 0.00000 -0.00647 -0.00647 2.88335 D6 -1.34733 -0.00017 0.00000 -0.00751 -0.00751 -1.35484 D7 -1.10032 -0.00004 0.00000 -0.00121 -0.00121 -1.10153 D8 1.09047 0.00004 0.00000 0.00086 0.00086 1.09133 D9 3.13651 -0.00000 0.00000 -0.00018 -0.00018 3.13633 D10 2.88983 -0.00013 0.00000 -0.00656 -0.00656 2.88327 D11 -1.34776 -0.00017 0.00000 -0.00771 -0.00771 -1.35547 D12 0.69906 -0.00021 0.00000 -0.00867 -0.00868 0.69039 D13 -0.70723 0.00021 0.00000 0.00815 0.00815 -0.69907 D14 1.33837 0.00017 0.00000 0.00700 0.00700 1.34537 D15 -2.89799 0.00013 0.00000 0.00603 0.00604 -2.89196 D16 1.09171 0.00004 0.00000 0.00083 0.00083 1.09254 D17 3.13730 -0.00000 0.00000 -0.00032 -0.00032 3.13698 D18 -1.09906 -0.00004 0.00000 -0.00128 -0.00128 -1.10034 D19 -2.90088 0.00013 0.00000 0.00639 0.00639 -2.89448 D20 -0.71031 0.00021 0.00000 0.00848 0.00848 -0.70183 D21 1.33531 0.00017 0.00000 0.00743 0.00744 1.34274 D22 0.69608 -0.00021 0.00000 -0.00831 -0.00831 0.68777 D23 2.88665 -0.00013 0.00000 -0.00622 -0.00623 2.88043 D24 -1.35092 -0.00017 0.00000 -0.00727 -0.00727 -1.35819 D25 -1.10196 -0.00004 0.00000 -0.00098 -0.00098 -1.10294 D26 1.08861 0.00004 0.00000 0.00111 0.00111 1.08972 D27 3.13423 0.00000 0.00000 0.00006 0.00006 3.13429 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.009985 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-1.415603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131722 -0.235922 0.080683 2 6 0 -0.016059 -0.028934 1.548226 3 1 0 1.021537 -0.016098 1.884941 4 1 0 -0.541838 0.866190 1.883481 5 1 0 -0.507613 -0.898930 2.017241 6 6 0 -1.438662 0.042055 -0.570953 7 1 0 -1.354475 0.110986 -1.656429 8 1 0 -2.082795 -0.824565 -0.342143 9 1 0 -1.924594 0.930068 -0.164284 10 6 0 0.790146 -1.203505 -0.570470 11 1 0 0.797003 -1.103897 -1.656802 12 1 0 1.803562 -1.143544 -0.171111 13 1 0 0.396987 -2.206544 -0.330240 14 17 0 1.102361 1.976932 -0.674994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486575 0.000000 3 H 2.152598 1.090938 0.000000 4 H 2.152424 1.090911 1.795154 0.000000 5 H 2.081137 1.103853 1.770648 1.770512 0.000000 6 C 1.486605 2.553382 3.476691 2.740025 2.907070 7 H 2.152447 3.475738 4.266484 3.709673 3.902942 8 H 2.081338 2.911687 3.905176 3.191646 2.837855 9 H 2.152657 2.737678 3.711366 2.471727 3.179955 10 C 1.486625 2.553126 2.737246 3.475585 2.910874 11 H 2.152850 3.476898 3.711828 4.267006 3.904181 12 H 2.152324 2.740346 2.471850 3.709619 3.192217 13 H 2.081284 2.905380 3.177286 3.901750 2.835282 14 Cl 2.644000 3.196416 3.245300 3.237736 4.255670 6 7 8 9 10 6 C 0.000000 7 H 1.090915 0.000000 8 H 1.103763 1.770043 0.000000 9 H 1.090906 1.795112 1.770706 0.000000 10 C 2.553234 2.739816 2.906805 3.476626 0.000000 11 H 2.736872 2.470789 3.177985 3.711025 1.090911 12 H 3.475275 3.708533 3.903174 4.266035 1.090915 13 H 2.912688 3.193328 2.838895 3.905844 1.103799 14 Cl 3.195524 3.237440 4.254926 3.243333 3.197434 11 12 13 14 11 H 0.000000 12 H 1.794997 0.000000 13 H 1.770766 1.770239 0.000000 14 Cl 3.247876 3.237739 4.256511 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4296116 2.1657169 2.1655826 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 220.3153413015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.131722 -0.235922 0.080683 2 C 2 1.9255 1.100 -0.016059 -0.028934 1.548226 3 H 3 1.4430 1.100 1.021537 -0.016098 1.884941 4 H 4 1.4430 1.100 -0.541838 0.866190 1.883481 5 H 5 1.4430 1.100 -0.507613 -0.898930 2.017241 6 C 6 1.9255 1.100 -1.438662 0.042055 -0.570953 7 H 7 1.4430 1.100 -1.354475 0.110986 -1.656429 8 H 8 1.4430 1.100 -2.082795 -0.824565 -0.342143 9 H 9 1.4430 1.100 -1.924594 0.930068 -0.164284 10 C 10 1.9255 1.100 0.790146 -1.203505 -0.570470 11 H 11 1.4430 1.100 0.797003 -1.103897 -1.656802 12 H 12 1.4430 1.100 1.803562 -1.143544 -0.171111 13 H 13 1.4430 1.100 0.396987 -2.206544 -0.330240 14 Cl 14 1.9735 1.100 1.102361 1.976932 -0.674994 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002231 -0.003975 0.001396 Rot= 1.000000 -0.000001 -0.000003 -0.000003 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 879 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1037 891. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -618.034959427 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008594673 0.015411999 -0.005262248 2 6 -0.000007389 -0.000000716 0.000001066 3 1 -0.000013252 -0.000013851 0.000010940 4 1 -0.000013056 -0.000009699 0.000004297 5 1 -0.000014038 -0.000010560 -0.000005588 6 6 0.000008705 0.000012942 -0.000010775 7 1 0.000013631 0.000011437 -0.000008113 8 1 0.000000698 0.000005362 -0.000018651 9 1 0.000003351 0.000004020 -0.000005579 10 6 0.000008450 0.000008525 -0.000000166 11 1 0.000011461 0.000008380 0.000001458 12 1 0.000001461 -0.000001257 0.000010067 13 1 0.000001009 -0.000001132 -0.000008929 14 17 -0.008595705 -0.015425450 0.005292221 ------------------------------------------------------------------- Cartesian Forces: Max 0.015425450 RMS 0.004020574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018434685 RMS 0.002304336 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 28 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.43D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D-01 9.8911D-02 Trust test= 1.01D+00 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02309 0.05197 Eigenvalues --- 0.05219 0.05249 0.06094 0.06110 0.06112 Eigenvalues --- 0.08255 0.08266 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16685 0.22863 0.22918 0.29753 0.29765 Eigenvalues --- 0.31134 0.34017 0.34059 0.34263 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63828044D-03 Quartic linear search produced a step of 0.01031. Iteration 1 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80922 0.00000 -0.00002 0.00002 -0.00000 2.80922 R2 2.80928 0.00000 -0.00002 0.00002 -0.00000 2.80927 R3 2.80931 0.00000 -0.00002 0.00002 0.00000 2.80932 R4 4.99644 -0.01843 -0.00000 0.00000 0.00000 4.99644 R5 2.06157 0.00000 -0.00000 -0.00000 -0.00000 2.06157 R6 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R7 2.08598 -0.00000 0.00000 -0.00000 0.00000 2.08598 R8 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R9 2.08581 0.00000 0.00000 0.00000 0.00001 2.08582 R10 2.06151 0.00000 -0.00000 0.00000 -0.00000 2.06151 R11 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R12 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R13 2.08588 0.00000 0.00000 0.00001 0.00001 2.08589 A1 2.06587 0.00000 0.00002 0.00001 0.00003 2.06589 A2 2.06551 0.00000 0.00002 0.00000 0.00003 2.06553 A3 1.70046 -0.00000 -0.00005 -0.00002 -0.00006 1.70040 A4 2.06561 0.00000 0.00002 0.00000 0.00002 2.06564 A5 1.69971 -0.00000 -0.00005 -0.00001 -0.00006 1.69966 A6 1.70127 -0.00000 -0.00005 -0.00000 -0.00005 1.70122 A7 1.96095 0.00000 0.00000 -0.00001 -0.00000 1.96095 A8 1.96073 0.00000 0.00000 -0.00000 0.00000 1.96074 A9 1.84945 0.00000 -0.00001 0.00002 0.00001 1.84946 A10 1.93252 0.00000 0.00001 0.00000 0.00001 1.93254 A11 1.87724 -0.00000 -0.00000 -0.00002 -0.00002 1.87722 A12 1.87706 -0.00000 -0.00000 -0.00000 -0.00001 1.87705 A13 1.96073 0.00000 0.00000 -0.00000 0.00000 1.96073 A14 1.84977 0.00000 -0.00001 0.00003 0.00002 1.84978 A15 1.96104 -0.00000 0.00000 -0.00001 -0.00000 1.96103 A16 1.87645 -0.00000 -0.00001 -0.00001 -0.00001 1.87643 A17 1.93249 0.00000 0.00001 -0.00000 0.00001 1.93250 A18 1.87748 -0.00000 -0.00000 -0.00001 -0.00001 1.87747 A19 1.96128 -0.00000 0.00000 -0.00001 -0.00000 1.96128 A20 1.96052 -0.00000 0.00000 -0.00001 -0.00000 1.96052 A21 1.84964 0.00000 -0.00001 0.00004 0.00002 1.84966 A22 1.93230 0.00000 0.00001 -0.00000 0.00001 1.93231 A23 1.87752 -0.00000 -0.00000 -0.00001 -0.00002 1.87750 A24 1.87670 -0.00000 -0.00001 -0.00000 -0.00001 1.87670 D1 -2.89183 0.00000 0.00006 0.00003 0.00009 -2.89174 D2 -0.69896 0.00000 0.00008 0.00002 0.00011 -0.69886 D3 1.34603 0.00000 0.00007 0.00003 0.00011 1.34614 D4 0.69049 -0.00000 -0.00009 -0.00001 -0.00010 0.69039 D5 2.88335 -0.00000 -0.00007 -0.00001 -0.00008 2.88328 D6 -1.35484 -0.00000 -0.00008 -0.00000 -0.00008 -1.35491 D7 -1.10153 -0.00000 -0.00001 0.00000 -0.00001 -1.10154 D8 1.09133 -0.00000 0.00001 -0.00000 0.00001 1.09134 D9 3.13633 0.00000 -0.00000 0.00001 0.00001 3.13634 D10 2.88327 -0.00000 -0.00007 -0.00001 -0.00008 2.88319 D11 -1.35547 -0.00000 -0.00008 -0.00001 -0.00009 -1.35556 D12 0.69039 -0.00000 -0.00009 -0.00000 -0.00009 0.69029 D13 -0.69907 0.00000 0.00008 0.00002 0.00010 -0.69897 D14 1.34537 0.00000 0.00007 0.00003 0.00010 1.34547 D15 -2.89196 0.00000 0.00006 0.00003 0.00009 -2.89186 D16 1.09254 0.00000 0.00001 0.00001 0.00002 1.09256 D17 3.13698 0.00000 -0.00000 0.00002 0.00001 3.13700 D18 -1.10034 0.00000 -0.00001 0.00002 0.00001 -1.10034 D19 -2.89448 0.00000 0.00007 0.00003 0.00009 -2.89439 D20 -0.70183 0.00000 0.00009 0.00001 0.00010 -0.70173 D21 1.34274 0.00000 0.00008 0.00003 0.00010 1.34285 D22 0.68777 -0.00000 -0.00009 -0.00001 -0.00009 0.68767 D23 2.88043 -0.00000 -0.00006 -0.00002 -0.00009 2.88034 D24 -1.35819 -0.00000 -0.00007 -0.00001 -0.00008 -1.35827 D25 -1.10294 -0.00000 -0.00001 0.00001 -0.00000 -1.10294 D26 1.08972 -0.00000 0.00001 -0.00001 0.00000 1.08972 D27 3.13429 0.00000 0.00000 0.00001 0.00001 3.13430 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.108224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4866 -DE/DX = 0.0 ! ! R4 R(1,14) 2.644 -DE/DX = -0.0184 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1039 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1038 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.3654 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.3448 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.4292 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.351 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.3865 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.4757 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3544 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3418 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.9657 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.7255 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5577 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5476 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3414 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.984 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3592 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5124 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7238 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5716 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3732 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3298 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.9765 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7128 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5739 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5271 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.6894 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.0476 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.1221 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.5622 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.204 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.6263 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1129 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5289 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6986 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.1991 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.6627 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.5562 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.054 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.0841 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.6969 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.5978 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7359 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.0451 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.8417 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.2117 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.9335 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.4062 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.0363 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.8186 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1937 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.4364 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132695 -0.237666 0.081279 2 6 0 -0.016990 -0.030601 1.548808 3 1 0 1.020614 -0.017754 1.885493 4 1 0 -0.542770 0.864534 1.884036 5 1 0 -0.508517 -0.900576 2.017892 6 6 0 -1.439603 0.040386 -0.570389 7 1 0 -1.355387 0.109317 -1.655863 8 1 0 -2.083802 -0.826199 -0.341611 9 1 0 -1.925498 0.928417 -0.163716 10 6 0 0.789219 -1.205188 -0.569902 11 1 0 0.796070 -1.105546 -1.656231 12 1 0 1.802631 -1.145195 -0.170535 13 1 0 0.396117 -2.208268 -0.329723 14 17 0 1.114450 1.998631 -0.682392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486575 0.000000 3 H 2.152597 1.090938 0.000000 4 H 2.152427 1.090912 1.795161 0.000000 5 H 2.081145 1.103855 1.770635 1.770509 0.000000 6 C 1.486604 2.553402 3.476695 2.740024 2.907151 7 H 2.152448 3.475744 4.266466 3.709661 3.903018 8 H 2.081352 2.911764 3.905250 3.191686 2.838011 9 H 2.152653 2.737674 3.711345 2.471702 3.180010 10 C 1.486627 2.553147 2.737245 3.475594 2.910942 11 H 2.152850 3.476903 3.711809 4.266990 3.904247 12 H 2.152325 2.740343 2.471826 3.709606 3.192250 13 H 2.081307 2.905473 3.177347 3.901840 2.835440 14 Cl 2.672000 3.221210 3.266290 3.258697 4.281467 6 7 8 9 10 6 C 0.000000 7 H 1.090916 0.000000 8 H 1.103766 1.770039 0.000000 9 H 1.090906 1.795119 1.770701 0.000000 10 C 2.553253 2.739812 2.906888 3.476629 0.000000 11 H 2.736868 2.470761 3.178038 3.711003 1.090912 12 H 3.475279 3.708514 3.903253 4.266012 1.090915 13 H 2.912770 3.193371 2.839059 3.905925 1.103804 14 Cl 3.220319 3.258411 4.280725 3.264302 3.222249 11 12 13 14 11 H 0.000000 12 H 1.795001 0.000000 13 H 1.770758 1.770239 0.000000 14 Cl 3.268890 3.258716 4.282333 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4295395 2.1344140 2.1342842 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.5655977754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.132695 -0.237666 0.081279 2 C 2 1.9255 1.100 -0.016990 -0.030601 1.548808 3 H 3 1.4430 1.100 1.020614 -0.017754 1.885493 4 H 4 1.4430 1.100 -0.542770 0.864534 1.884036 5 H 5 1.4430 1.100 -0.508517 -0.900576 2.017892 6 C 6 1.9255 1.100 -1.439603 0.040386 -0.570389 7 H 7 1.4430 1.100 -1.355387 0.109317 -1.655863 8 H 8 1.4430 1.100 -2.083802 -0.826199 -0.341611 9 H 9 1.4430 1.100 -1.925498 0.928417 -0.163716 10 C 10 1.9255 1.100 0.789219 -1.205188 -0.569902 11 H 11 1.4430 1.100 0.796070 -1.105546 -1.656231 12 H 12 1.4430 1.100 1.802631 -1.145195 -0.170535 13 H 13 1.4430 1.100 0.396117 -2.208268 -0.329723 14 Cl 14 1.9735 1.100 1.114450 1.998631 -0.682392 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.91D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006599 0.011842 -0.004039 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4085667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1159. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 880 202. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1159. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1167 1065. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -618.033984377 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007495037 0.013438872 -0.004586015 2 6 0.000360092 0.000646118 -0.000489951 3 1 0.000003096 -0.000046213 0.000034847 4 1 -0.000050770 -0.000009295 0.000024085 5 1 -0.000039542 -0.000052181 -0.000124558 6 6 0.000624004 0.000653683 -0.000125304 7 1 -0.000005113 -0.000030549 -0.000030749 8 1 0.000102574 -0.000041453 0.000041612 9 1 -0.000037491 -0.000002660 0.000023534 10 6 0.000225330 0.000866599 -0.000127390 11 1 -0.000015757 -0.000025373 -0.000020132 12 1 0.000013434 -0.000046978 0.000039803 13 1 -0.000088825 0.000061202 0.000057848 14 17 -0.008586069 -0.015411770 0.005282371 ------------------------------------------------------------------- Cartesian Forces: Max 0.015411770 RMS 0.003777941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018415923 RMS 0.002306480 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 29 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02309 0.05197 Eigenvalues --- 0.05219 0.05249 0.06094 0.06110 0.06112 Eigenvalues --- 0.08255 0.08266 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16685 0.22864 0.22919 0.29753 0.29765 Eigenvalues --- 0.31134 0.34017 0.34059 0.34263 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34490 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63825633D-05 EMin= 3.63828159D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282129 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80922 -0.00045 0.00000 -0.00182 -0.00182 2.80740 R2 2.80927 -0.00045 0.00000 -0.00181 -0.00181 2.80746 R3 2.80932 -0.00045 0.00000 -0.00181 -0.00181 2.80751 R4 5.04935 -0.01842 0.00000 0.00000 0.00000 5.04935 R5 2.06157 0.00002 0.00000 -0.00007 -0.00007 2.06150 R6 2.06152 0.00002 0.00000 -0.00007 -0.00007 2.06146 R7 2.08598 -0.00001 0.00000 0.00037 0.00037 2.08635 R8 2.06153 0.00002 0.00000 -0.00007 -0.00007 2.06146 R9 2.08582 -0.00001 0.00000 0.00035 0.00035 2.08617 R10 2.06151 0.00002 0.00000 -0.00007 -0.00007 2.06144 R11 2.06152 0.00002 0.00000 -0.00008 -0.00008 2.06145 R12 2.06153 0.00002 0.00000 -0.00007 -0.00007 2.06146 R13 2.08589 -0.00001 0.00000 0.00036 0.00036 2.08624 A1 2.06589 0.00004 0.00000 0.00194 0.00191 2.06780 A2 2.06553 0.00005 0.00000 0.00195 0.00192 2.06745 A3 1.70040 -0.00010 0.00000 -0.00440 -0.00440 1.69600 A4 2.06564 0.00003 0.00000 0.00184 0.00181 2.06744 A5 1.69966 -0.00010 0.00000 -0.00436 -0.00436 1.69530 A6 1.70122 -0.00010 0.00000 -0.00434 -0.00434 1.69689 A7 1.96095 0.00005 0.00000 0.00044 0.00044 1.96139 A8 1.96074 0.00004 0.00000 0.00037 0.00037 1.96111 A9 1.84946 -0.00021 0.00000 -0.00111 -0.00111 1.84835 A10 1.93254 0.00000 0.00000 0.00100 0.00100 1.93354 A11 1.87722 0.00005 0.00000 -0.00046 -0.00046 1.87676 A12 1.87705 0.00006 0.00000 -0.00043 -0.00043 1.87662 A13 1.96073 0.00005 0.00000 0.00039 0.00039 1.96112 A14 1.84978 -0.00021 0.00000 -0.00109 -0.00109 1.84869 A15 1.96103 0.00005 0.00000 0.00047 0.00047 1.96150 A16 1.87643 0.00005 0.00000 -0.00056 -0.00056 1.87587 A17 1.93250 0.00000 0.00000 0.00103 0.00103 1.93353 A18 1.87747 0.00005 0.00000 -0.00043 -0.00043 1.87703 A19 1.96128 0.00004 0.00000 0.00039 0.00039 1.96167 A20 1.96052 0.00006 0.00000 0.00044 0.00044 1.96096 A21 1.84966 -0.00021 0.00000 -0.00106 -0.00106 1.84860 A22 1.93231 0.00000 0.00000 0.00103 0.00103 1.93334 A23 1.87750 0.00005 0.00000 -0.00049 -0.00049 1.87701 A24 1.87670 0.00005 0.00000 -0.00050 -0.00050 1.87619 D1 -2.89174 0.00012 0.00000 0.00617 0.00617 -2.88556 D2 -0.69886 0.00020 0.00000 0.00817 0.00817 -0.69069 D3 1.34614 0.00016 0.00000 0.00717 0.00717 1.35331 D4 0.69039 -0.00020 0.00000 -0.00811 -0.00811 0.68229 D5 2.88328 -0.00012 0.00000 -0.00611 -0.00611 2.87716 D6 -1.35491 -0.00016 0.00000 -0.00711 -0.00711 -1.36203 D7 -1.10154 -0.00004 0.00000 -0.00098 -0.00098 -1.10252 D8 1.09134 0.00004 0.00000 0.00101 0.00101 1.09236 D9 3.13634 -0.00000 0.00000 0.00001 0.00001 3.13635 D10 2.88319 -0.00012 0.00000 -0.00636 -0.00637 2.87682 D11 -1.35556 -0.00017 0.00000 -0.00750 -0.00750 -1.36306 D12 0.69029 -0.00021 0.00000 -0.00844 -0.00844 0.68185 D13 -0.69897 0.00021 0.00000 0.00794 0.00794 -0.69103 D14 1.34547 0.00016 0.00000 0.00681 0.00681 1.35228 D15 -2.89186 0.00012 0.00000 0.00587 0.00587 -2.88599 D16 1.09256 0.00004 0.00000 0.00081 0.00081 1.09337 D17 3.13700 -0.00000 0.00000 -0.00032 -0.00032 3.13668 D18 -1.10034 -0.00004 0.00000 -0.00126 -0.00126 -1.10160 D19 -2.89439 0.00012 0.00000 0.00645 0.00645 -2.88794 D20 -0.70173 0.00020 0.00000 0.00849 0.00850 -0.69323 D21 1.34285 0.00016 0.00000 0.00747 0.00748 1.35032 D22 0.68767 -0.00020 0.00000 -0.00785 -0.00785 0.67982 D23 2.88034 -0.00012 0.00000 -0.00581 -0.00581 2.87453 D24 -1.35827 -0.00016 0.00000 -0.00682 -0.00683 -1.36510 D25 -1.10294 -0.00004 0.00000 -0.00071 -0.00071 -1.10365 D26 1.08972 0.00004 0.00000 0.00134 0.00134 1.09106 D27 3.13430 0.00000 0.00000 0.00032 0.00032 3.13461 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.009678 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-1.320456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135548 -0.242776 0.083069 2 6 0 -0.016748 -0.030190 1.548585 3 1 0 1.021367 -0.016954 1.883556 4 1 0 -0.542524 0.865576 1.882014 5 1 0 -0.507584 -0.898965 2.021059 6 6 0 -1.439293 0.040676 -0.570417 7 1 0 -1.353213 0.110030 -1.655681 8 1 0 -2.086169 -0.824698 -0.343721 9 1 0 -1.923768 0.929091 -0.162990 10 6 0 0.789280 -1.204788 -0.569958 11 1 0 0.795593 -1.103294 -1.656079 12 1 0 1.802238 -1.143397 -0.169761 13 1 0 0.398635 -2.209529 -0.331858 14 17 0 1.111574 1.993510 -0.680671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485612 0.000000 3 H 2.152022 1.090900 0.000000 4 H 2.151807 1.090877 1.795722 0.000000 5 H 2.079615 1.104048 1.770464 1.770356 0.000000 6 C 1.485645 2.553199 3.475651 2.738443 2.909770 7 H 2.151844 3.474640 4.263913 3.707203 3.905327 8 H 2.079834 2.914545 3.907684 3.192767 2.844229 9 H 2.152103 2.736135 3.709066 2.468584 3.180792 10 C 1.485671 2.552956 2.735789 3.474518 2.913546 11 H 2.152243 3.475819 3.709463 4.264400 3.906579 12 H 2.151757 2.738732 2.468754 3.707245 3.192917 13 H 2.079816 2.908286 3.178559 3.904264 2.841660 14 Cl 2.672000 3.215283 3.259656 3.252018 4.276380 6 7 8 9 10 6 C 0.000000 7 H 1.090879 0.000000 8 H 1.103953 1.769797 0.000000 9 H 1.090869 1.795696 1.770541 0.000000 10 C 2.552982 2.738214 2.909271 3.475585 0.000000 11 H 2.735332 2.467695 3.178750 3.708750 1.090871 12 H 3.474202 3.706198 3.905323 4.263610 1.090876 13 H 2.915187 3.194030 2.844670 3.908070 1.103993 14 Cl 3.214441 3.251663 4.275674 3.257956 3.216401 11 12 13 14 11 H 0.000000 12 H 1.795573 0.000000 13 H 1.770563 1.770033 0.000000 14 Cl 3.262124 3.252419 4.277322 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4300853 2.1405845 2.1404533 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.7294280680 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.135548 -0.242776 0.083069 2 C 2 1.9255 1.100 -0.016748 -0.030190 1.548585 3 H 3 1.4430 1.100 1.021367 -0.016954 1.883556 4 H 4 1.4430 1.100 -0.542524 0.865576 1.882014 5 H 5 1.4430 1.100 -0.507584 -0.898965 2.021059 6 C 6 1.9255 1.100 -1.439293 0.040676 -0.570417 7 H 7 1.4430 1.100 -1.353213 0.110030 -1.655681 8 H 8 1.4430 1.100 -2.086169 -0.824698 -0.343721 9 H 9 1.4430 1.100 -1.923768 0.929091 -0.162990 10 C 10 1.9255 1.100 0.789280 -1.204788 -0.569958 11 H 11 1.4430 1.100 0.795593 -1.103294 -1.656079 12 H 12 1.4430 1.100 1.802238 -1.143397 -0.169761 13 H 13 1.4430 1.100 0.398635 -2.209529 -0.331858 14 Cl 14 1.9735 1.100 1.111574 1.993510 -0.680671 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.91D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002158 -0.003852 0.001337 Rot= 1.000000 0.000006 -0.000007 -0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4057707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 873 626. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1151 189. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -618.033997706 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008357730 0.014988010 -0.005117590 2 6 -0.000007276 -0.000000112 0.000000692 3 1 -0.000011639 -0.000012650 0.000009726 4 1 -0.000011124 -0.000008554 0.000004124 5 1 -0.000012665 -0.000009254 -0.000004559 6 6 0.000008828 0.000012457 -0.000010124 7 1 0.000012793 0.000010864 -0.000007478 8 1 -0.000000098 0.000005913 -0.000016987 9 1 0.000003731 0.000004591 -0.000005340 10 6 0.000007435 0.000007335 0.000000652 11 1 0.000009626 0.000006988 0.000001588 12 1 0.000000904 -0.000002375 0.000009168 13 1 0.000000289 -0.000000732 -0.000009079 14 17 -0.008358533 -0.015002480 0.005145206 ------------------------------------------------------------------- Cartesian Forces: Max 0.015002480 RMS 0.003909990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017927969 RMS 0.002240997 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 29 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 5.0454D-01 9.6153D-02 Trust test= 1.01D+00 RLast= 3.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02279 0.05190 Eigenvalues --- 0.05212 0.05242 0.06101 0.06117 0.06119 Eigenvalues --- 0.08277 0.08289 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16704 0.22980 0.23036 0.29754 0.29766 Eigenvalues --- 0.31176 0.34017 0.34059 0.34265 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34494 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63831812D-03 Quartic linear search produced a step of 0.01106. Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80740 0.00000 -0.00002 0.00002 0.00000 2.80740 R2 2.80746 0.00000 -0.00002 0.00002 -0.00000 2.80746 R3 2.80751 0.00000 -0.00002 0.00002 0.00000 2.80751 R4 5.04935 -0.01793 0.00000 0.00000 0.00000 5.04935 R5 2.06150 0.00000 -0.00000 0.00000 -0.00000 2.06150 R6 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R7 2.08635 -0.00000 0.00000 -0.00000 0.00000 2.08635 R8 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R9 2.08617 0.00000 0.00000 0.00000 0.00001 2.08618 R10 2.06144 0.00000 -0.00000 0.00000 -0.00000 2.06144 R11 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R12 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R13 2.08624 0.00000 0.00000 0.00000 0.00001 2.08625 A1 2.06780 0.00000 0.00002 0.00001 0.00003 2.06783 A2 2.06745 0.00000 0.00002 0.00001 0.00003 2.06747 A3 1.69600 -0.00000 -0.00005 -0.00001 -0.00006 1.69594 A4 2.06744 -0.00000 0.00002 -0.00000 0.00002 2.06746 A5 1.69530 -0.00000 -0.00005 -0.00002 -0.00006 1.69524 A6 1.69689 -0.00000 -0.00005 -0.00001 -0.00005 1.69683 A7 1.96139 -0.00000 0.00000 -0.00001 -0.00001 1.96139 A8 1.96111 0.00000 0.00000 0.00000 0.00001 1.96112 A9 1.84835 0.00000 -0.00001 0.00003 0.00001 1.84836 A10 1.93354 0.00000 0.00001 -0.00000 0.00001 1.93355 A11 1.87676 -0.00000 -0.00001 -0.00002 -0.00002 1.87674 A12 1.87662 -0.00000 -0.00000 -0.00000 -0.00001 1.87661 A13 1.96112 -0.00000 0.00000 -0.00001 -0.00000 1.96112 A14 1.84869 0.00000 -0.00001 0.00003 0.00002 1.84871 A15 1.96150 -0.00000 0.00001 -0.00001 -0.00000 1.96150 A16 1.87587 -0.00000 -0.00001 -0.00000 -0.00001 1.87586 A17 1.93353 0.00000 0.00001 -0.00000 0.00001 1.93354 A18 1.87703 -0.00000 -0.00000 -0.00001 -0.00001 1.87702 A19 1.96167 -0.00000 0.00000 -0.00001 -0.00001 1.96166 A20 1.96096 0.00000 0.00000 -0.00000 0.00000 1.96097 A21 1.84860 0.00000 -0.00001 0.00004 0.00003 1.84863 A22 1.93334 0.00000 0.00001 -0.00000 0.00001 1.93334 A23 1.87701 -0.00000 -0.00001 -0.00002 -0.00002 1.87699 A24 1.87619 -0.00000 -0.00001 0.00000 -0.00000 1.87619 D1 -2.88556 0.00000 0.00007 0.00007 0.00013 -2.88543 D2 -0.69069 0.00000 0.00009 0.00006 0.00015 -0.69054 D3 1.35331 0.00000 0.00008 0.00007 0.00015 1.35346 D4 0.68229 -0.00000 -0.00009 0.00003 -0.00006 0.68223 D5 2.87716 -0.00000 -0.00007 0.00002 -0.00005 2.87712 D6 -1.36203 -0.00000 -0.00008 0.00004 -0.00004 -1.36207 D7 -1.10252 -0.00000 -0.00001 0.00004 0.00003 -1.10249 D8 1.09236 -0.00000 0.00001 0.00004 0.00005 1.09240 D9 3.13635 0.00000 0.00000 0.00005 0.00005 3.13641 D10 2.87682 -0.00000 -0.00007 -0.00000 -0.00007 2.87675 D11 -1.36306 -0.00000 -0.00008 0.00001 -0.00008 -1.36313 D12 0.68185 -0.00000 -0.00009 0.00001 -0.00008 0.68177 D13 -0.69103 0.00000 0.00009 0.00003 0.00012 -0.69091 D14 1.35228 0.00000 0.00008 0.00004 0.00012 1.35240 D15 -2.88599 0.00000 0.00006 0.00005 0.00012 -2.88588 D16 1.09337 0.00000 0.00001 0.00002 0.00003 1.09339 D17 3.13668 0.00000 -0.00000 0.00003 0.00002 3.13670 D18 -1.10160 0.00000 -0.00001 0.00003 0.00002 -1.10158 D19 -2.88794 0.00000 0.00007 0.00006 0.00013 -2.88781 D20 -0.69323 0.00000 0.00009 0.00005 0.00014 -0.69309 D21 1.35032 0.00000 0.00008 0.00007 0.00015 1.35047 D22 0.67982 -0.00000 -0.00009 0.00002 -0.00006 0.67976 D23 2.87453 -0.00000 -0.00006 0.00001 -0.00006 2.87447 D24 -1.36510 -0.00000 -0.00008 0.00003 -0.00004 -1.36515 D25 -1.10365 0.00000 -0.00001 0.00005 0.00004 -1.10361 D26 1.09106 -0.00000 0.00001 0.00003 0.00004 1.09110 D27 3.13461 0.00000 0.00000 0.00005 0.00006 3.13467 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.398387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4856 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4857 -DE/DX = 0.0 ! ! R4 R(1,14) 2.672 -DE/DX = -0.0179 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.104 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.104 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4761 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.456 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.1737 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.4558 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.1335 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.2244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3795 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3633 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.9027 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.7835 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5302 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5224 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3638 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.9222 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3857 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4796 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7833 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3952 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3549 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.917 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.772 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.545 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4979 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.3307 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.5734 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.5389 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.0921 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.8493 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.0383 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1698 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5875 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6998 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.8297 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.0974 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.0674 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.593 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.48 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.3553 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.6454 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7183 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.117 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.4669 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.7193 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.3678 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.9508 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.6985 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.2145 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.2346 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.513 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136523 -0.244522 0.083670 2 6 0 -0.017679 -0.031854 1.549171 3 1 0 1.020448 -0.018565 1.884099 4 1 0 -0.543484 0.863903 1.882580 5 1 0 -0.508448 -0.900627 2.021723 6 6 0 -1.440233 0.039005 -0.569853 7 1 0 -1.354117 0.108345 -1.655116 8 1 0 -2.087185 -0.826323 -0.343180 9 1 0 -1.924663 0.927450 -0.162438 10 6 0 0.788349 -1.206472 -0.569387 11 1 0 0.794679 -1.104912 -1.655502 12 1 0 1.801296 -1.145077 -0.169162 13 1 0 0.397738 -2.211252 -0.331380 14 17 0 1.123662 2.015198 -0.688079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485612 0.000000 3 H 2.152019 1.090900 0.000000 4 H 2.151813 1.090877 1.795728 0.000000 5 H 2.079628 1.104050 1.770451 1.770354 0.000000 6 C 1.485644 2.553222 3.475650 2.738438 2.909880 7 H 2.151843 3.474647 4.263884 3.707194 3.905423 8 H 2.079849 2.914623 3.907765 3.192786 2.844415 9 H 2.152099 2.736138 3.709035 2.468560 3.180894 10 C 1.485672 2.552978 2.735797 3.474532 2.913602 11 H 2.152238 3.475817 3.709433 4.264380 3.906642 12 H 2.151760 2.738723 2.468731 3.707242 3.192906 13 H 2.079839 2.908405 3.178678 3.904369 2.841831 14 Cl 2.700000 3.240119 3.280694 3.273095 4.302192 6 7 8 9 10 6 C 0.000000 7 H 1.090880 0.000000 8 H 1.103957 1.769793 0.000000 9 H 1.090869 1.795701 1.770537 0.000000 10 C 2.552996 2.738195 2.909361 3.475581 0.000000 11 H 2.735326 2.467654 3.178826 3.708713 1.090871 12 H 3.474207 3.706179 3.905403 4.263588 1.090876 13 H 2.915247 3.194027 2.844822 3.908138 1.103996 14 Cl 3.239271 3.272711 4.301481 3.278991 3.241247 11 12 13 14 11 H 0.000000 12 H 1.795577 0.000000 13 H 1.770550 1.770034 0.000000 14 Cl 3.283173 3.273501 4.303148 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4300135 2.1097622 2.1096335 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.9890689831 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.136523 -0.244522 0.083670 2 C 2 1.9255 1.100 -0.017679 -0.031854 1.549171 3 H 3 1.4430 1.100 1.020448 -0.018565 1.884099 4 H 4 1.4430 1.100 -0.543484 0.863903 1.882580 5 H 5 1.4430 1.100 -0.508448 -0.900627 2.021723 6 C 6 1.9255 1.100 -1.440233 0.039005 -0.569853 7 H 7 1.4430 1.100 -1.354117 0.108345 -1.655116 8 H 8 1.4430 1.100 -2.087185 -0.826323 -0.343180 9 H 9 1.4430 1.100 -1.924663 0.927450 -0.162438 10 C 10 1.9255 1.100 0.788349 -1.206472 -0.569387 11 H 11 1.4430 1.100 0.794679 -1.104912 -1.655502 12 H 12 1.4430 1.100 1.801296 -1.145077 -0.169162 13 H 13 1.4430 1.100 0.397738 -2.211252 -0.331380 14 Cl 14 1.9735 1.100 1.123662 2.015198 -0.688079 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006597 0.011837 -0.004040 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4106700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1168. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 786 28. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1168. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 704 237. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -618.033050506 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007285378 0.013066221 -0.004457587 2 6 0.000342514 0.000615856 -0.000478294 3 1 0.000006029 -0.000045554 0.000034184 4 1 -0.000050534 -0.000008227 0.000024562 5 1 -0.000036807 -0.000048890 -0.000118808 6 6 0.000605007 0.000627496 -0.000116598 7 1 -0.000005801 -0.000032321 -0.000030090 8 1 0.000097681 -0.000038546 0.000040170 9 1 -0.000038779 -0.000003045 0.000025674 10 6 0.000212928 0.000839356 -0.000120082 11 1 -0.000016790 -0.000023772 -0.000022242 12 1 0.000013978 -0.000051545 0.000041493 13 1 -0.000085574 0.000058261 0.000055119 14 17 -0.008329230 -0.014955292 0.005122500 ------------------------------------------------------------------- Cartesian Forces: Max 0.014955292 RMS 0.003668637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017868309 RMS 0.002237800 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 30 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02279 0.05190 Eigenvalues --- 0.05212 0.05242 0.06101 0.06117 0.06119 Eigenvalues --- 0.08278 0.08289 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16044 Eigenvalues --- 0.16704 0.22982 0.23038 0.29754 0.29766 Eigenvalues --- 0.31176 0.34017 0.34059 0.34265 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34494 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43419988D-05 EMin= 3.63831834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272449 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80740 -0.00044 0.00000 -0.00175 -0.00175 2.80565 R2 2.80746 -0.00044 0.00000 -0.00174 -0.00174 2.80572 R3 2.80751 -0.00043 0.00000 -0.00173 -0.00173 2.80579 R4 5.10226 -0.01787 0.00000 0.00000 -0.00000 5.10226 R5 2.06150 0.00002 0.00000 -0.00006 -0.00006 2.06144 R6 2.06146 0.00003 0.00000 -0.00006 -0.00006 2.06140 R7 2.08635 -0.00001 0.00000 0.00035 0.00035 2.08670 R8 2.06146 0.00002 0.00000 -0.00006 -0.00006 2.06140 R9 2.08618 -0.00001 0.00000 0.00034 0.00034 2.08652 R10 2.06144 0.00002 0.00000 -0.00006 -0.00006 2.06138 R11 2.06145 0.00002 0.00000 -0.00007 -0.00007 2.06138 R12 2.06146 0.00002 0.00000 -0.00006 -0.00006 2.06139 R13 2.08625 -0.00001 0.00000 0.00034 0.00034 2.08659 A1 2.06783 0.00004 0.00000 0.00181 0.00177 2.06960 A2 2.06747 0.00005 0.00000 0.00183 0.00180 2.06927 A3 1.69594 -0.00009 0.00000 -0.00421 -0.00421 1.69173 A4 2.06746 0.00003 0.00000 0.00170 0.00167 2.06914 A5 1.69524 -0.00009 0.00000 -0.00420 -0.00419 1.69104 A6 1.69683 -0.00010 0.00000 -0.00421 -0.00420 1.69263 A7 1.96139 0.00005 0.00000 0.00042 0.00042 1.96181 A8 1.96112 0.00004 0.00000 0.00037 0.00037 1.96148 A9 1.84836 -0.00020 0.00000 -0.00106 -0.00106 1.84731 A10 1.93355 0.00000 0.00000 0.00098 0.00098 1.93452 A11 1.87674 0.00005 0.00000 -0.00047 -0.00047 1.87627 A12 1.87661 0.00005 0.00000 -0.00043 -0.00043 1.87618 A13 1.96112 0.00005 0.00000 0.00038 0.00038 1.96149 A14 1.84871 -0.00020 0.00000 -0.00105 -0.00105 1.84766 A15 1.96150 0.00005 0.00000 0.00046 0.00046 1.96196 A16 1.87586 0.00005 0.00000 -0.00056 -0.00056 1.87530 A17 1.93354 0.00000 0.00000 0.00102 0.00102 1.93456 A18 1.87702 0.00005 0.00000 -0.00044 -0.00044 1.87658 A19 1.96166 0.00004 0.00000 0.00036 0.00036 1.96201 A20 1.96097 0.00006 0.00000 0.00045 0.00045 1.96142 A21 1.84863 -0.00020 0.00000 -0.00102 -0.00102 1.84761 A22 1.93334 0.00000 0.00000 0.00101 0.00101 1.93436 A23 1.87699 0.00005 0.00000 -0.00049 -0.00049 1.87650 A24 1.87619 0.00004 0.00000 -0.00051 -0.00051 1.87568 D1 -2.88543 0.00012 0.00000 0.00609 0.00609 -2.87934 D2 -0.69054 0.00019 0.00000 0.00803 0.00803 -0.68250 D3 1.35346 0.00015 0.00000 0.00707 0.00707 1.36053 D4 0.68223 -0.00019 0.00000 -0.00771 -0.00771 0.67451 D5 2.87712 -0.00012 0.00000 -0.00576 -0.00576 2.87135 D6 -1.36207 -0.00016 0.00000 -0.00673 -0.00673 -1.36880 D7 -1.10249 -0.00004 0.00000 -0.00081 -0.00081 -1.10330 D8 1.09240 0.00004 0.00000 0.00114 0.00114 1.09354 D9 3.13641 -0.00000 0.00000 0.00017 0.00017 3.13658 D10 2.87675 -0.00011 0.00000 -0.00608 -0.00609 2.87066 D11 -1.36313 -0.00016 0.00000 -0.00720 -0.00720 -1.37033 D12 0.68177 -0.00020 0.00000 -0.00813 -0.00813 0.67364 D13 -0.69091 0.00020 0.00000 0.00774 0.00774 -0.68316 D14 1.35240 0.00015 0.00000 0.00662 0.00663 1.35903 D15 -2.88588 0.00012 0.00000 0.00569 0.00569 -2.88019 D16 1.09339 0.00004 0.00000 0.00082 0.00082 1.09422 D17 3.13670 -0.00000 0.00000 -0.00030 -0.00030 3.13641 D18 -1.10158 -0.00004 0.00000 -0.00123 -0.00123 -1.10281 D19 -2.88781 0.00012 0.00000 0.00660 0.00661 -2.88120 D20 -0.69309 0.00020 0.00000 0.00862 0.00862 -0.68447 D21 1.35047 0.00016 0.00000 0.00763 0.00763 1.35810 D22 0.67976 -0.00019 0.00000 -0.00721 -0.00721 0.67254 D23 2.87447 -0.00011 0.00000 -0.00520 -0.00520 2.86928 D24 -1.36515 -0.00015 0.00000 -0.00619 -0.00619 -1.37134 D25 -1.10361 -0.00004 0.00000 -0.00030 -0.00030 -1.10391 D26 1.09110 0.00004 0.00000 0.00172 0.00172 1.09282 D27 3.13467 0.00000 0.00000 0.00072 0.00072 3.13539 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.009366 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-1.218258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139265 -0.249428 0.085403 2 6 0 -0.017432 -0.031425 1.548937 3 1 0 1.021196 -0.017629 1.882183 4 1 0 -0.543362 0.864857 1.880637 5 1 0 -0.507378 -0.899098 2.024783 6 6 0 -1.439923 0.039260 -0.569848 7 1 0 -1.352045 0.108914 -1.654916 8 1 0 -2.089448 -0.824876 -0.345119 9 1 0 -1.922994 0.928082 -0.161735 10 6 0 0.788394 -1.206067 -0.569424 11 1 0 0.794447 -1.102478 -1.655313 12 1 0 1.800826 -1.143631 -0.168149 13 1 0 0.399929 -2.212430 -0.333759 14 17 0 1.120895 2.010242 -0.686533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484688 0.000000 3 H 2.151469 1.090867 0.000000 4 H 2.151230 1.090848 1.796280 0.000000 5 H 2.078165 1.104234 1.770272 1.770201 0.000000 6 C 1.484724 2.552984 3.474593 2.736843 2.912433 7 H 2.151268 3.473551 4.261379 3.704801 3.907650 8 H 2.078390 2.917235 3.910067 3.193677 2.850419 9 H 2.151581 2.734634 3.706781 2.465495 3.181732 10 C 1.484758 2.552761 2.734402 3.473484 2.916018 11 H 2.151651 3.474697 3.707046 4.261816 3.908864 12 H 2.151241 2.737051 2.465678 3.704965 3.193204 13 H 2.078413 2.911274 3.180176 3.906794 2.847940 14 Cl 2.700000 3.234427 3.274218 3.266805 4.297298 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 H 1.104136 1.769547 0.000000 9 H 1.090835 1.796277 1.770367 0.000000 10 C 2.552691 2.736594 2.911631 3.474540 0.000000 11 H 2.733899 2.464730 3.179704 3.706540 1.090836 12 H 3.473189 3.704043 3.907320 4.261323 1.090842 13 H 2.917345 3.194293 2.849988 3.910036 1.104178 14 Cl 3.233601 3.266228 4.296599 3.272880 3.235570 11 12 13 14 11 H 0.000000 12 H 1.796148 0.000000 13 H 1.770351 1.769821 0.000000 14 Cl 3.276298 3.267713 4.298279 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4306499 2.1156160 2.1154762 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 219.1461310487 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.139265 -0.249428 0.085403 2 C 2 1.9255 1.100 -0.017432 -0.031425 1.548937 3 H 3 1.4430 1.100 1.021196 -0.017629 1.882183 4 H 4 1.4430 1.100 -0.543362 0.864857 1.880637 5 H 5 1.4430 1.100 -0.507378 -0.899098 2.024783 6 C 6 1.9255 1.100 -1.439923 0.039260 -0.569848 7 H 7 1.4430 1.100 -1.352045 0.108914 -1.654916 8 H 8 1.4430 1.100 -2.089448 -0.824876 -0.345119 9 H 9 1.4430 1.100 -1.922994 0.928082 -0.161735 10 C 10 1.9255 1.100 0.788394 -1.206067 -0.569424 11 H 11 1.4430 1.100 0.794447 -1.102478 -1.655313 12 H 12 1.4430 1.100 1.800826 -1.143631 -0.168149 13 H 13 1.4430 1.100 0.399929 -2.212430 -0.333759 14 Cl 14 1.9735 1.100 1.120895 2.010242 -0.686533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002070 -0.003708 0.001256 Rot= 1.000000 0.000019 -0.000013 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4113723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 701 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1153. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 703 237. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -618.033062815 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008120417 0.014562644 -0.004972267 2 6 -0.000006848 0.000000157 -0.000001041 3 1 -0.000010011 -0.000011544 0.000008606 4 1 -0.000009676 -0.000007410 0.000003649 5 1 -0.000012054 -0.000008702 -0.000003497 6 6 0.000009329 0.000011049 -0.000009708 7 1 0.000011896 0.000010442 -0.000006644 8 1 -0.000001112 0.000006440 -0.000015182 9 1 0.000003862 0.000005230 -0.000004516 10 6 0.000008094 0.000008518 0.000002238 11 1 0.000007532 0.000005843 0.000001438 12 1 -0.000000082 -0.000003425 0.000008001 13 1 -0.000001264 -0.000001347 -0.000009807 14 17 -0.008120083 -0.014577895 0.004998731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014577895 RMS 0.003799046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017419461 RMS 0.002177433 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 30 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3076D-02 Trust test= 1.01D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02247 0.05183 Eigenvalues --- 0.05204 0.05236 0.06107 0.06124 0.06126 Eigenvalues --- 0.08298 0.08311 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16043 Eigenvalues --- 0.16725 0.23092 0.23149 0.29754 0.29766 Eigenvalues --- 0.31211 0.34017 0.34059 0.34268 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63779541D-03 Quartic linear search produced a step of 0.01195. Iteration 1 RMS(Cart)= 0.00008202 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80565 0.00000 -0.00002 0.00002 -0.00000 2.80565 R2 2.80572 0.00000 -0.00002 0.00002 -0.00000 2.80572 R3 2.80579 0.00000 -0.00002 0.00002 -0.00000 2.80578 R4 5.10226 -0.01742 -0.00000 0.00000 0.00000 5.10226 R5 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R6 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R7 2.08670 0.00000 0.00000 0.00000 0.00001 2.08671 R8 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R9 2.08652 0.00000 0.00000 0.00000 0.00001 2.08652 R10 2.06138 0.00000 -0.00000 0.00000 0.00000 2.06138 R11 2.06138 0.00000 -0.00000 0.00000 -0.00000 2.06138 R12 2.06139 0.00000 -0.00000 -0.00000 -0.00000 2.06139 R13 2.08659 0.00000 0.00000 0.00000 0.00001 2.08660 A1 2.06960 0.00000 0.00002 0.00001 0.00003 2.06963 A2 2.06927 0.00000 0.00002 0.00001 0.00003 2.06930 A3 1.69173 -0.00000 -0.00005 -0.00001 -0.00006 1.69168 A4 2.06914 -0.00000 0.00002 -0.00001 0.00001 2.06915 A5 1.69104 -0.00000 -0.00005 -0.00001 -0.00006 1.69099 A6 1.69263 -0.00000 -0.00005 -0.00002 -0.00007 1.69256 A7 1.96181 -0.00000 0.00000 -0.00001 -0.00001 1.96180 A8 1.96148 0.00000 0.00000 -0.00000 0.00000 1.96149 A9 1.84731 0.00000 -0.00001 0.00003 0.00002 1.84732 A10 1.93452 0.00000 0.00001 -0.00000 0.00001 1.93453 A11 1.87627 -0.00000 -0.00001 -0.00001 -0.00002 1.87625 A12 1.87618 -0.00000 -0.00001 0.00000 -0.00000 1.87618 A13 1.96149 -0.00000 0.00000 -0.00001 -0.00000 1.96149 A14 1.84766 0.00000 -0.00001 0.00003 0.00002 1.84768 A15 1.96196 -0.00000 0.00001 -0.00001 -0.00001 1.96195 A16 1.87530 -0.00000 -0.00001 -0.00000 -0.00001 1.87529 A17 1.93456 0.00000 0.00001 -0.00000 0.00001 1.93457 A18 1.87658 -0.00000 -0.00001 -0.00001 -0.00001 1.87657 A19 1.96201 -0.00000 0.00000 -0.00002 -0.00002 1.96200 A20 1.96142 0.00000 0.00001 0.00000 0.00001 1.96143 A21 1.84761 0.00000 -0.00001 0.00004 0.00003 1.84764 A22 1.93436 0.00000 0.00001 -0.00000 0.00001 1.93437 A23 1.87650 -0.00000 -0.00001 -0.00003 -0.00003 1.87647 A24 1.87568 -0.00000 -0.00001 0.00001 0.00000 1.87568 D1 -2.87934 0.00000 0.00007 0.00010 0.00017 -2.87917 D2 -0.68250 0.00000 0.00010 0.00008 0.00018 -0.68233 D3 1.36053 0.00000 0.00008 0.00010 0.00018 1.36072 D4 0.67451 -0.00000 -0.00009 0.00006 -0.00003 0.67449 D5 2.87135 -0.00000 -0.00007 0.00005 -0.00002 2.87133 D6 -1.36880 -0.00000 -0.00008 0.00007 -0.00001 -1.36881 D7 -1.10330 0.00000 -0.00001 0.00009 0.00008 -1.10322 D8 1.09354 0.00000 0.00001 0.00007 0.00008 1.09363 D9 3.13658 0.00000 0.00000 0.00009 0.00009 3.13667 D10 2.87066 -0.00000 -0.00007 0.00001 -0.00006 2.87060 D11 -1.37033 -0.00000 -0.00009 0.00003 -0.00006 -1.37039 D12 0.67364 -0.00000 -0.00010 0.00003 -0.00007 0.67357 D13 -0.68316 0.00000 0.00009 0.00005 0.00014 -0.68302 D14 1.35903 0.00000 0.00008 0.00007 0.00014 1.35917 D15 -2.88019 0.00000 0.00007 0.00007 0.00014 -2.88005 D16 1.09422 -0.00000 0.00001 0.00002 0.00003 1.09425 D17 3.13641 -0.00000 -0.00000 0.00004 0.00003 3.13644 D18 -1.10281 -0.00000 -0.00001 0.00004 0.00003 -1.10278 D19 -2.88120 0.00000 0.00008 0.00012 0.00020 -2.88100 D20 -0.68447 0.00000 0.00010 0.00010 0.00021 -0.68426 D21 1.35810 0.00000 0.00009 0.00014 0.00023 1.35834 D22 0.67254 -0.00000 -0.00009 0.00008 -0.00000 0.67254 D23 2.86928 -0.00000 -0.00006 0.00007 0.00000 2.86928 D24 -1.37134 -0.00000 -0.00007 0.00010 0.00003 -1.37131 D25 -1.10391 0.00000 -0.00000 0.00011 0.00010 -1.10381 D26 1.09282 -0.00000 0.00002 0.00009 0.00011 1.09293 D27 3.13539 0.00000 0.00001 0.00013 0.00014 3.13553 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.856847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4847 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4847 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4848 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7 -DE/DX = -0.0174 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1042 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1041 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5794 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.5604 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.9291 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.5528 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.8897 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.9805 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4032 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3847 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.8429 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.8399 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5023 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4975 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3854 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.8629 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4118 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4468 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.8422 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.52 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4151 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.381 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.8602 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8305 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5156 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4683 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.9741 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.1045 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.9529 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.6468 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.5164 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.4262 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2142 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.6554 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7128 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.4768 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.5144 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.5967 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.1424 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.8665 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.0225 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.694 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7028 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.1861 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.0807 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.2173 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.8135 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.5339 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.3974 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.5719 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.2495 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.6139 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140239 -0.251177 0.086010 2 6 0 -0.018364 -0.033084 1.549525 3 1 0 1.020278 -0.019196 1.882721 4 1 0 -0.544349 0.863174 1.881201 5 1 0 -0.508214 -0.900768 2.025457 6 6 0 -1.440861 0.037580 -0.569278 7 1 0 -1.352951 0.107203 -1.654345 8 1 0 -2.090468 -0.826501 -0.344553 9 1 0 -1.923882 0.926442 -0.161189 10 6 0 0.787464 -1.207747 -0.568851 11 1 0 0.793568 -1.104041 -1.654729 12 1 0 1.799872 -1.145356 -0.167514 13 1 0 0.398993 -2.214150 -0.333348 14 17 0 1.132995 2.031915 -0.693959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484686 0.000000 3 H 2.151462 1.090867 0.000000 4 H 2.151231 1.090848 1.796285 0.000000 5 H 2.078179 1.104237 1.770263 1.770200 0.000000 6 C 1.484722 2.553002 3.474584 2.736820 2.912555 7 H 2.151265 3.473556 4.261342 3.704783 3.907753 8 H 2.078407 2.917303 3.910145 3.193660 2.850613 9 H 2.151574 2.734635 3.706734 2.465455 3.181860 10 C 1.484757 2.552785 2.734422 3.473500 2.916068 11 H 2.151638 3.474683 3.706999 4.261779 3.908928 12 H 2.151247 2.737033 2.465657 3.704970 3.193149 13 H 2.078436 2.911434 3.180375 3.906923 2.848150 14 Cl 2.728000 3.259305 3.295306 3.287991 4.323126 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 H 1.104140 1.769545 0.000000 9 H 1.090835 1.796283 1.770362 0.000000 10 C 2.552699 2.736561 2.911727 3.474528 0.000000 11 H 2.733894 2.464682 3.179820 3.706488 1.090835 12 H 3.473198 3.704034 3.907398 4.261306 1.090841 13 H 2.917364 3.194217 2.850107 3.910077 1.104182 14 Cl 3.258474 3.287368 4.322423 3.293996 3.260438 11 12 13 14 11 H 0.000000 12 H 1.796153 0.000000 13 H 1.770333 1.769826 0.000000 14 Cl 3.297349 3.288909 4.324103 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4305883 2.0852694 2.0851321 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.4151056808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.140239 -0.251177 0.086010 2 C 2 1.9255 1.100 -0.018364 -0.033084 1.549525 3 H 3 1.4430 1.100 1.020278 -0.019196 1.882721 4 H 4 1.4430 1.100 -0.544349 0.863174 1.881201 5 H 5 1.4430 1.100 -0.508214 -0.900768 2.025457 6 C 6 1.9255 1.100 -1.440861 0.037580 -0.569278 7 H 7 1.4430 1.100 -1.352951 0.107203 -1.654345 8 H 8 1.4430 1.100 -2.090468 -0.826501 -0.344553 9 H 9 1.4430 1.100 -1.923882 0.926442 -0.161189 10 C 10 1.9255 1.100 0.787464 -1.207747 -0.568851 11 H 11 1.4430 1.100 0.793568 -1.104041 -1.654729 12 H 12 1.4430 1.100 1.799872 -1.145356 -0.167514 13 H 13 1.4430 1.100 0.398993 -2.214150 -0.333348 14 Cl 14 1.9735 1.100 1.132995 2.031915 -0.693959 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006602 0.011829 -0.004043 Rot= 1.000000 0.000003 -0.000001 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4127787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1165 1096. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 802 109. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -618.032143605 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007075026 0.012691792 -0.004329912 2 6 0.000326616 0.000589872 -0.000467471 3 1 0.000007963 -0.000046734 0.000034076 4 1 -0.000051352 -0.000009655 0.000026286 5 1 -0.000034236 -0.000045840 -0.000113261 6 6 0.000585459 0.000600256 -0.000108268 7 1 -0.000007199 -0.000034753 -0.000029475 8 1 0.000092926 -0.000035573 0.000038866 9 1 -0.000039057 -0.000002348 0.000027156 10 6 0.000201340 0.000814286 -0.000113239 11 1 -0.000015912 -0.000021012 -0.000024849 12 1 0.000015040 -0.000055070 0.000043354 13 1 -0.000082788 0.000055399 0.000051898 14 17 -0.008073826 -0.014500620 0.004964840 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500620 RMS 0.003559535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017323509 RMS 0.002169485 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 31 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02247 0.05183 Eigenvalues --- 0.05204 0.05236 0.06107 0.06124 0.06126 Eigenvalues --- 0.08299 0.08311 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16043 Eigenvalues --- 0.16725 0.23093 0.23150 0.29754 0.29766 Eigenvalues --- 0.31211 0.34017 0.34059 0.34268 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34498 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25014330D-05 EMin= 3.63779386D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00265799 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80565 -0.00042 0.00000 -0.00167 -0.00167 2.80398 R2 2.80572 -0.00042 0.00000 -0.00166 -0.00166 2.80405 R3 2.80578 -0.00042 0.00000 -0.00165 -0.00165 2.80413 R4 5.15517 -0.01732 0.00000 0.00000 0.00000 5.15517 R5 2.06144 0.00002 0.00000 -0.00005 -0.00005 2.06139 R6 2.06140 0.00003 0.00000 -0.00005 -0.00005 2.06135 R7 2.08671 -0.00001 0.00000 0.00033 0.00033 2.08704 R8 2.06140 0.00002 0.00000 -0.00006 -0.00006 2.06134 R9 2.08652 -0.00001 0.00000 0.00033 0.00033 2.08685 R10 2.06138 0.00003 0.00000 -0.00006 -0.00006 2.06132 R11 2.06138 0.00002 0.00000 -0.00006 -0.00006 2.06132 R12 2.06139 0.00002 0.00000 -0.00006 -0.00006 2.06134 R13 2.08660 -0.00001 0.00000 0.00033 0.00033 2.08694 A1 2.06963 0.00003 0.00000 0.00168 0.00165 2.07128 A2 2.06930 0.00005 0.00000 0.00172 0.00169 2.07099 A3 1.69168 -0.00009 0.00000 -0.00403 -0.00402 1.68765 A4 2.06915 0.00003 0.00000 0.00158 0.00155 2.07070 A5 1.69099 -0.00009 0.00000 -0.00403 -0.00402 1.68696 A6 1.69256 -0.00010 0.00000 -0.00411 -0.00410 1.68846 A7 1.96180 0.00005 0.00000 0.00040 0.00040 1.96220 A8 1.96149 0.00004 0.00000 0.00038 0.00038 1.96186 A9 1.84732 -0.00020 0.00000 -0.00101 -0.00101 1.84631 A10 1.93453 0.00000 0.00000 0.00096 0.00096 1.93549 A11 1.87625 0.00005 0.00000 -0.00048 -0.00048 1.87577 A12 1.87618 0.00005 0.00000 -0.00044 -0.00044 1.87574 A13 1.96149 0.00004 0.00000 0.00038 0.00038 1.96187 A14 1.84768 -0.00019 0.00000 -0.00101 -0.00101 1.84666 A15 1.96195 0.00005 0.00000 0.00044 0.00044 1.96239 A16 1.87529 0.00004 0.00000 -0.00056 -0.00056 1.87473 A17 1.93457 0.00000 0.00000 0.00101 0.00100 1.93557 A18 1.87657 0.00004 0.00000 -0.00045 -0.00045 1.87612 A19 1.96200 0.00003 0.00000 0.00032 0.00032 1.96232 A20 1.96143 0.00006 0.00000 0.00047 0.00047 1.96189 A21 1.84764 -0.00019 0.00000 -0.00098 -0.00098 1.84666 A22 1.93437 0.00000 0.00000 0.00099 0.00099 1.93536 A23 1.87647 0.00005 0.00000 -0.00050 -0.00050 1.87597 A24 1.87568 0.00004 0.00000 -0.00051 -0.00051 1.87517 D1 -2.87917 0.00011 0.00000 0.00602 0.00602 -2.87315 D2 -0.68233 0.00019 0.00000 0.00795 0.00795 -0.67438 D3 1.36072 0.00015 0.00000 0.00700 0.00700 1.36772 D4 0.67449 -0.00019 0.00000 -0.00732 -0.00732 0.66716 D5 2.87133 -0.00011 0.00000 -0.00540 -0.00540 2.86593 D6 -1.36881 -0.00015 0.00000 -0.00634 -0.00634 -1.37515 D7 -1.10322 -0.00003 0.00000 -0.00061 -0.00061 -1.10383 D8 1.09363 0.00004 0.00000 0.00131 0.00131 1.09494 D9 3.13667 0.00000 0.00000 0.00037 0.00037 3.13704 D10 2.87060 -0.00011 0.00000 -0.00562 -0.00562 2.86498 D11 -1.37039 -0.00015 0.00000 -0.00671 -0.00672 -1.37711 D12 0.67357 -0.00019 0.00000 -0.00764 -0.00764 0.66593 D13 -0.68302 0.00019 0.00000 0.00775 0.00775 -0.67527 D14 1.35917 0.00015 0.00000 0.00666 0.00666 1.36583 D15 -2.88005 0.00011 0.00000 0.00573 0.00574 -2.87431 D16 1.09425 0.00004 0.00000 0.00101 0.00101 1.09526 D17 3.13644 -0.00001 0.00000 -0.00008 -0.00008 3.13636 D18 -1.10278 -0.00004 0.00000 -0.00101 -0.00101 -1.10379 D19 -2.88100 0.00011 0.00000 0.00694 0.00694 -2.87406 D20 -0.68426 0.00019 0.00000 0.00891 0.00892 -0.67535 D21 1.35834 0.00015 0.00000 0.00796 0.00796 1.36630 D22 0.67254 -0.00018 0.00000 -0.00643 -0.00643 0.66611 D23 2.86928 -0.00010 0.00000 -0.00445 -0.00445 2.86483 D24 -1.37131 -0.00015 0.00000 -0.00540 -0.00541 -1.37671 D25 -1.10381 -0.00003 0.00000 0.00027 0.00027 -1.10354 D26 1.09293 0.00005 0.00000 0.00225 0.00225 1.09518 D27 3.13553 0.00000 0.00000 0.00129 0.00129 3.13682 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009087 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-1.126104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142875 -0.255892 0.087692 2 6 0 -0.018113 -0.032639 1.549286 3 1 0 1.021020 -0.018096 1.880827 4 1 0 -0.544387 0.864009 1.879361 5 1 0 -0.506976 -0.899345 2.028412 6 6 0 -1.440561 0.037781 -0.569234 7 1 0 -1.351034 0.107429 -1.654137 8 1 0 -2.092699 -0.825037 -0.346143 9 1 0 -1.922190 0.927125 -0.160628 10 6 0 0.787510 -1.207315 -0.568877 11 1 0 0.793707 -1.101275 -1.654499 12 1 0 1.799307 -1.144327 -0.166174 13 1 0 0.400800 -2.215230 -0.336136 14 17 0 1.130330 2.027106 -0.692601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483800 0.000000 3 H 2.150937 1.090839 0.000000 4 H 2.150690 1.090821 1.796834 0.000000 5 H 2.076775 1.104413 1.770071 1.770038 0.000000 6 C 1.483842 2.552733 3.473515 2.735214 2.915056 7 H 2.150725 3.472494 4.258916 3.702526 3.909884 8 H 2.077006 2.919666 3.912262 3.194215 2.856318 9 H 2.151082 2.733214 3.704520 2.462494 3.182879 10 C 1.483882 2.552549 2.733097 3.472492 2.918296 11 H 2.151067 3.473511 3.704521 4.259226 3.911059 12 H 2.150776 2.735264 2.462587 3.702773 3.192987 13 H 2.077070 2.914448 3.182294 3.909414 2.854242 14 Cl 2.728000 3.253848 3.288971 3.282142 4.318425 6 7 8 9 10 6 C 0.000000 7 H 1.090816 0.000000 8 H 1.104313 1.769295 0.000000 9 H 1.090805 1.796854 1.770186 0.000000 10 C 2.552365 2.734906 2.913992 3.473467 0.000000 11 H 2.732619 2.461886 3.181107 3.704343 1.090806 12 H 3.472259 3.702105 3.909226 4.259164 1.090812 13 H 2.919076 3.193869 2.854869 3.911710 1.104359 14 Cl 3.253016 3.281292 4.317715 3.287982 3.254890 11 12 13 14 11 H 0.000000 12 H 1.796719 0.000000 13 H 1.770128 1.769617 0.000000 14 Cl 3.290187 3.283693 4.319340 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4312992 2.0908282 2.0906694 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 218.5657443227 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.142875 -0.255892 0.087692 2 C 2 1.9255 1.100 -0.018113 -0.032639 1.549286 3 H 3 1.4430 1.100 1.021020 -0.018096 1.880827 4 H 4 1.4430 1.100 -0.544387 0.864009 1.879361 5 H 5 1.4430 1.100 -0.506976 -0.899345 2.028412 6 C 6 1.9255 1.100 -1.440561 0.037781 -0.569234 7 H 7 1.4430 1.100 -1.351034 0.107429 -1.654137 8 H 8 1.4430 1.100 -2.092699 -0.825037 -0.346143 9 H 9 1.4430 1.100 -1.922190 0.927125 -0.160628 10 C 10 1.9255 1.100 0.787510 -1.207315 -0.568877 11 H 11 1.4430 1.100 0.793707 -1.101275 -1.654499 12 H 12 1.4430 1.100 1.799307 -1.144327 -0.166174 13 H 13 1.4430 1.100 0.400800 -2.215230 -0.336136 14 Cl 14 1.9735 1.100 1.130330 2.027106 -0.692601 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001985 -0.003576 0.001171 Rot= 1.000000 0.000034 -0.000021 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4092672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 825 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1157. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 776 360. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -618.032154947 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007884732 0.014139909 -0.004829203 2 6 -0.000008418 -0.000001505 -0.000002702 3 1 -0.000009175 -0.000012008 0.000007904 4 1 -0.000009396 -0.000007256 0.000003918 5 1 -0.000011060 -0.000008604 -0.000002298 6 6 0.000009243 0.000007395 -0.000009852 7 1 0.000011203 0.000010331 -0.000006002 8 1 -0.000002342 0.000007951 -0.000013096 9 1 0.000003318 0.000004655 -0.000002970 10 6 0.000009414 0.000009182 0.000005085 11 1 0.000005642 0.000005336 0.000001031 12 1 -0.000000363 -0.000004936 0.000007237 13 1 -0.000002880 -0.000001894 -0.000011168 14 17 -0.007879918 -0.014148554 0.004852114 ------------------------------------------------------------------- Cartesian Forces: Max 0.014148554 RMS 0.003687969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016906131 RMS 0.002113267 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 31 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0527D-02 Trust test= 1.01D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00418 0.00420 0.02226 0.05176 Eigenvalues --- 0.05197 0.05229 0.06114 0.06131 0.06132 Eigenvalues --- 0.08318 0.08332 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16043 Eigenvalues --- 0.16750 0.23197 0.23256 0.29753 0.29766 Eigenvalues --- 0.31235 0.34017 0.34059 0.34271 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.63503464D-03 Quartic linear search produced a step of 0.00866. Iteration 1 RMS(Cart)= 0.00011758 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80398 -0.00000 -0.00001 0.00001 -0.00001 2.80397 R2 2.80405 0.00000 -0.00001 0.00001 -0.00000 2.80405 R3 2.80413 0.00000 -0.00001 0.00001 -0.00000 2.80413 R4 5.15517 -0.01691 0.00000 0.00000 0.00000 5.15517 R5 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R6 2.06135 0.00000 -0.00000 0.00000 0.00000 2.06136 R7 2.08704 0.00000 0.00000 0.00000 0.00001 2.08704 R8 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R9 2.08685 0.00000 0.00000 0.00000 0.00001 2.08685 R10 2.06132 0.00000 -0.00000 0.00000 0.00000 2.06132 R11 2.06132 0.00000 -0.00000 0.00000 -0.00000 2.06132 R12 2.06134 0.00000 -0.00000 -0.00000 -0.00000 2.06133 R13 2.08694 0.00000 0.00000 0.00000 0.00001 2.08694 A1 2.07128 -0.00000 0.00001 -0.00000 0.00001 2.07129 A2 2.07099 0.00000 0.00001 0.00002 0.00003 2.07102 A3 1.68765 0.00000 -0.00003 0.00001 -0.00003 1.68763 A4 2.07070 -0.00000 0.00001 -0.00001 0.00001 2.07071 A5 1.68696 -0.00000 -0.00003 -0.00000 -0.00004 1.68692 A6 1.68846 -0.00000 -0.00004 -0.00003 -0.00006 1.68840 A7 1.96220 -0.00000 0.00000 -0.00001 -0.00001 1.96219 A8 1.96186 0.00000 0.00000 0.00000 0.00001 1.96187 A9 1.84631 0.00000 -0.00001 0.00003 0.00002 1.84633 A10 1.93549 0.00000 0.00001 0.00000 0.00001 1.93550 A11 1.87577 -0.00000 -0.00000 -0.00002 -0.00002 1.87575 A12 1.87574 -0.00000 -0.00000 -0.00000 -0.00001 1.87574 A13 1.96187 -0.00000 0.00000 0.00000 0.00000 1.96187 A14 1.84666 0.00000 -0.00001 0.00003 0.00002 1.84668 A15 1.96239 -0.00000 0.00000 -0.00002 -0.00001 1.96238 A16 1.87473 -0.00000 -0.00000 0.00001 0.00000 1.87473 A17 1.93557 0.00000 0.00001 0.00000 0.00001 1.93558 A18 1.87612 -0.00000 -0.00000 -0.00002 -0.00003 1.87609 A19 1.96232 -0.00000 0.00000 -0.00003 -0.00003 1.96229 A20 1.96189 0.00000 0.00000 0.00002 0.00003 1.96192 A21 1.84666 0.00000 -0.00001 0.00003 0.00002 1.84668 A22 1.93536 0.00000 0.00001 0.00000 0.00001 1.93537 A23 1.87597 -0.00000 -0.00000 -0.00004 -0.00004 1.87592 A24 1.87517 -0.00000 -0.00000 0.00002 0.00001 1.87519 D1 -2.87315 0.00000 0.00005 0.00012 0.00017 -2.87298 D2 -0.67438 0.00000 0.00007 0.00011 0.00018 -0.67420 D3 1.36772 0.00000 0.00006 0.00013 0.00019 1.36791 D4 0.66716 -0.00000 -0.00006 0.00010 0.00003 0.66719 D5 2.86593 -0.00000 -0.00005 0.00009 0.00004 2.86598 D6 -1.37515 -0.00000 -0.00005 0.00011 0.00005 -1.37510 D7 -1.10383 0.00000 -0.00001 0.00012 0.00011 -1.10372 D8 1.09494 0.00000 0.00001 0.00011 0.00013 1.09507 D9 3.13704 0.00000 0.00000 0.00013 0.00013 3.13717 D10 2.86498 -0.00000 -0.00005 0.00005 0.00000 2.86498 D11 -1.37711 -0.00000 -0.00006 0.00008 0.00002 -1.37709 D12 0.66593 -0.00000 -0.00007 0.00006 -0.00001 0.66592 D13 -0.67527 0.00000 0.00007 0.00008 0.00014 -0.67512 D14 1.36583 0.00000 0.00006 0.00010 0.00016 1.36599 D15 -2.87431 0.00000 0.00005 0.00008 0.00013 -2.87418 D16 1.09526 -0.00000 0.00001 0.00004 0.00005 1.09531 D17 3.13636 -0.00000 -0.00000 0.00007 0.00007 3.13642 D18 -1.10379 -0.00000 -0.00001 0.00005 0.00004 -1.10375 D19 -2.87406 0.00000 0.00006 0.00021 0.00027 -2.87380 D20 -0.67535 0.00000 0.00008 0.00021 0.00029 -0.67506 D21 1.36630 0.00000 0.00007 0.00026 0.00032 1.36662 D22 0.66611 -0.00000 -0.00006 0.00019 0.00013 0.66624 D23 2.86483 -0.00000 -0.00004 0.00019 0.00015 2.86498 D24 -1.37671 0.00000 -0.00005 0.00023 0.00019 -1.37653 D25 -1.10354 0.00000 0.00000 0.00021 0.00021 -1.10333 D26 1.09518 0.00000 0.00002 0.00021 0.00023 1.09540 D27 3.13682 0.00000 0.00001 0.00025 0.00027 3.13709 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.826054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4838 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4839 -DE/DX = 0.0 ! ! R4 R(1,14) 2.728 -DE/DX = -0.0169 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1044 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1043 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1044 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6756 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6591 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.6954 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.6425 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.6558 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.7417 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4258 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4065 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7858 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.8953 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4739 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4722 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4068 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.806 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4368 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4141 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.9002 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4935 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4327 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4083 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.8057 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8879 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4851 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4396 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.6192 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.639 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.3648 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.2256 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.2059 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.7904 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2448 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.7354 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7392 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.1511 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.9026 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.1551 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.6899 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.2564 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.6859 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.7537 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.2423 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.6718 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.6946 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.283 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.1655 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.1426 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.8798 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.2282 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.7489 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143832 -0.257615 0.088294 2 6 0 -0.019046 -0.034291 1.549872 3 1 0 1.020100 -0.019624 1.881368 4 1 0 -0.545414 0.862307 1.879937 5 1 0 -0.507779 -0.901035 2.029068 6 6 0 -1.441498 0.036092 -0.568655 7 1 0 -1.351966 0.105672 -1.653562 8 1 0 -2.093710 -0.826660 -0.345514 9 1 0 -1.923074 0.925483 -0.160091 10 6 0 0.786587 -1.208987 -0.568301 11 1 0 0.792900 -1.102768 -1.653905 12 1 0 1.798343 -1.146139 -0.165473 13 1 0 0.399783 -2.216929 -0.335813 14 17 0 1.142446 2.048788 -0.700078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483798 0.000000 3 H 2.150929 1.090839 0.000000 4 H 2.150693 1.090822 1.796841 0.000000 5 H 2.076789 1.104416 1.770060 1.770037 0.000000 6 C 1.483841 2.552740 3.473498 2.735179 2.915168 7 H 2.150727 3.472500 4.258889 3.702518 3.909971 8 H 2.077023 2.919686 3.912304 3.194129 2.856457 9 H 2.151073 2.733214 3.704464 2.462448 3.183024 10 C 1.483882 2.552570 2.733129 3.472514 2.918312 11 H 2.151048 3.473483 3.704454 4.259183 3.911106 12 H 2.150794 2.735236 2.462572 3.702804 3.192849 13 H 2.077088 2.914641 3.182583 3.909557 2.854454 14 Cl 2.756000 3.278803 3.310160 3.303496 4.344299 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.104316 1.769299 0.000000 9 H 1.090805 1.796862 1.770170 0.000000 10 C 2.552369 2.734873 2.914090 3.473451 0.000000 11 H 2.732637 2.461865 3.181295 3.704294 1.090806 12 H 3.472290 3.702146 3.909291 4.259177 1.090811 13 H 2.919012 3.193675 2.854899 3.911686 1.104362 14 Cl 3.277955 3.302564 4.343573 3.309201 3.279801 11 12 13 14 11 H 0.000000 12 H 1.796726 0.000000 13 H 1.770102 1.769627 0.000000 14 Cl 3.311235 3.305080 4.345179 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4312561 2.0609249 2.0607698 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.8432770879 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.143832 -0.257615 0.088294 2 C 2 1.9255 1.100 -0.019046 -0.034291 1.549872 3 H 3 1.4430 1.100 1.020100 -0.019624 1.881368 4 H 4 1.4430 1.100 -0.545414 0.862307 1.879937 5 H 5 1.4430 1.100 -0.507779 -0.901035 2.029068 6 C 6 1.9255 1.100 -1.441498 0.036092 -0.568655 7 H 7 1.4430 1.100 -1.351966 0.105672 -1.653562 8 H 8 1.4430 1.100 -2.093710 -0.826660 -0.345514 9 H 9 1.4430 1.100 -1.923074 0.925483 -0.160091 10 C 10 1.9255 1.100 0.786587 -1.208987 -0.568301 11 H 11 1.4430 1.100 0.792900 -1.102768 -1.653905 12 H 12 1.4430 1.100 1.798343 -1.146139 -0.165473 13 H 13 1.4430 1.100 0.399783 -2.216929 -0.335813 14 Cl 14 1.9735 1.100 1.142446 2.048788 -0.700078 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006618 0.011844 -0.004064 Rot= 1.000000 0.000008 -0.000003 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4163052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-15 for 1156 544. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1154. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 777 338. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -618.031263245 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006864310 0.012315350 -0.004202736 2 6 0.000315127 0.000571335 -0.000458201 3 1 0.000009635 -0.000047162 0.000033673 4 1 -0.000050634 -0.000008924 0.000027099 5 1 -0.000031929 -0.000043945 -0.000107859 6 6 0.000567109 0.000574495 -0.000102016 7 1 -0.000008733 -0.000036514 -0.000029489 8 1 0.000088121 -0.000032682 0.000037686 9 1 -0.000037765 0.000000661 0.000027550 10 6 0.000189915 0.000790688 -0.000105335 11 1 -0.000013509 -0.000017628 -0.000027320 12 1 0.000016365 -0.000054784 0.000044177 13 1 -0.000080381 0.000052564 0.000047916 14 17 -0.007827631 -0.014063454 0.004814854 ------------------------------------------------------------------- Cartesian Forces: Max 0.014063454 RMS 0.003452774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016799852 RMS 0.002103865 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 32 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00418 0.00420 0.02226 0.05176 Eigenvalues --- 0.05197 0.05229 0.06114 0.06130 0.06132 Eigenvalues --- 0.08318 0.08332 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16043 Eigenvalues --- 0.16750 0.23199 0.23257 0.29753 0.29766 Eigenvalues --- 0.31235 0.34017 0.34059 0.34271 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34502 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12238620D-05 EMin= 3.63503152D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00266691 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80397 -0.00041 0.00000 -0.00161 -0.00161 2.80236 R2 2.80405 -0.00040 0.00000 -0.00160 -0.00160 2.80246 R3 2.80413 -0.00041 0.00000 -0.00160 -0.00160 2.80253 R4 5.20809 -0.01680 0.00000 0.00000 0.00000 5.20809 R5 2.06139 0.00003 0.00000 -0.00005 -0.00005 2.06134 R6 2.06136 0.00003 0.00000 -0.00004 -0.00004 2.06131 R7 2.08704 -0.00001 0.00000 0.00033 0.00033 2.08737 R8 2.06134 0.00002 0.00000 -0.00005 -0.00005 2.06129 R9 2.08685 -0.00001 0.00000 0.00032 0.00032 2.08717 R10 2.06132 0.00003 0.00000 -0.00005 -0.00005 2.06128 R11 2.06132 0.00003 0.00000 -0.00005 -0.00005 2.06128 R12 2.06133 0.00003 0.00000 -0.00005 -0.00005 2.06129 R13 2.08694 -0.00001 0.00000 0.00033 0.00033 2.08727 A1 2.07129 0.00003 0.00000 0.00158 0.00155 2.07284 A2 2.07102 0.00004 0.00000 0.00163 0.00160 2.07262 A3 1.68763 -0.00008 0.00000 -0.00389 -0.00388 1.68375 A4 2.07071 0.00003 0.00000 0.00148 0.00145 2.07216 A5 1.68692 -0.00008 0.00000 -0.00389 -0.00388 1.68304 A6 1.68840 -0.00010 0.00000 -0.00406 -0.00406 1.68434 A7 1.96219 0.00005 0.00000 0.00038 0.00038 1.96257 A8 1.96187 0.00004 0.00000 0.00039 0.00038 1.96226 A9 1.84633 -0.00019 0.00000 -0.00097 -0.00097 1.84536 A10 1.93550 0.00000 0.00000 0.00095 0.00095 1.93644 A11 1.87575 0.00004 0.00000 -0.00050 -0.00050 1.87525 A12 1.87574 0.00004 0.00000 -0.00043 -0.00043 1.87530 A13 1.96187 0.00004 0.00000 0.00038 0.00038 1.96225 A14 1.84668 -0.00018 0.00000 -0.00096 -0.00096 1.84572 A15 1.96238 0.00005 0.00000 0.00041 0.00041 1.96279 A16 1.87473 0.00004 0.00000 -0.00055 -0.00055 1.87418 A17 1.93558 0.00001 0.00000 0.00099 0.00099 1.93657 A18 1.87609 0.00004 0.00000 -0.00046 -0.00046 1.87563 A19 1.96229 0.00003 0.00000 0.00028 0.00028 1.96257 A20 1.96192 0.00006 0.00000 0.00047 0.00047 1.96239 A21 1.84668 -0.00018 0.00000 -0.00092 -0.00092 1.84576 A22 1.93537 0.00000 0.00000 0.00096 0.00096 1.93633 A23 1.87592 0.00005 0.00000 -0.00051 -0.00051 1.87541 A24 1.87519 0.00003 0.00000 -0.00047 -0.00047 1.87472 D1 -2.87298 0.00010 0.00000 0.00598 0.00599 -2.86699 D2 -0.67420 0.00018 0.00000 0.00788 0.00788 -0.66631 D3 1.36791 0.00014 0.00000 0.00697 0.00698 1.37489 D4 0.66719 -0.00018 0.00000 -0.00704 -0.00705 0.66015 D5 2.86598 -0.00011 0.00000 -0.00515 -0.00515 2.86083 D6 -1.37510 -0.00014 0.00000 -0.00605 -0.00606 -1.38116 D7 -1.10372 -0.00003 0.00000 -0.00043 -0.00044 -1.10415 D8 1.09507 0.00004 0.00000 0.00146 0.00146 1.09653 D9 3.13717 0.00000 0.00000 0.00055 0.00055 3.13773 D10 2.86498 -0.00010 0.00000 -0.00514 -0.00514 2.85983 D11 -1.37709 -0.00014 0.00000 -0.00619 -0.00619 -1.38328 D12 0.66592 -0.00018 0.00000 -0.00711 -0.00711 0.65881 D13 -0.67512 0.00019 0.00000 0.00792 0.00792 -0.66720 D14 1.36599 0.00015 0.00000 0.00687 0.00687 1.37286 D15 -2.87418 0.00011 0.00000 0.00595 0.00595 -2.86823 D16 1.09531 0.00004 0.00000 0.00128 0.00128 1.09658 D17 3.13642 -0.00001 0.00000 0.00023 0.00023 3.13665 D18 -1.10375 -0.00004 0.00000 -0.00069 -0.00069 -1.10444 D19 -2.87380 0.00011 0.00000 0.00742 0.00743 -2.86637 D20 -0.67506 0.00019 0.00000 0.00933 0.00933 -0.66573 D21 1.36662 0.00015 0.00000 0.00846 0.00846 1.37508 D22 0.66624 -0.00018 0.00000 -0.00562 -0.00562 0.66062 D23 2.86498 -0.00010 0.00000 -0.00372 -0.00372 2.86126 D24 -1.37653 -0.00014 0.00000 -0.00459 -0.00459 -1.38112 D25 -1.10333 -0.00003 0.00000 0.00092 0.00092 -1.10241 D26 1.09540 0.00005 0.00000 0.00282 0.00282 1.09822 D27 3.13709 0.00001 0.00000 0.00195 0.00195 3.13904 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008929 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-1.062153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146394 -0.262198 0.089946 2 6 0 -0.018794 -0.033832 1.549633 3 1 0 1.020840 -0.018377 1.879475 4 1 0 -0.545583 0.863049 1.878178 5 1 0 -0.506382 -0.899696 2.031973 6 6 0 -1.441222 0.036216 -0.568572 7 1 0 -1.350220 0.105464 -1.653350 8 1 0 -2.095995 -0.825134 -0.346691 9 1 0 -1.921296 0.926259 -0.159726 10 6 0 0.786649 -1.208518 -0.568315 11 1 0 0.793471 -1.099561 -1.653621 12 1 0 1.797679 -1.145506 -0.163766 13 1 0 0.401232 -2.217936 -0.339128 14 17 0 1.139855 2.044063 -0.698888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482943 0.000000 3 H 2.150418 1.090813 0.000000 4 H 2.150188 1.090799 1.797386 0.000000 5 H 2.075443 1.104588 1.769855 1.769876 0.000000 6 C 1.482996 2.552450 3.472415 2.733571 2.917652 7 H 2.150221 3.471484 4.256538 3.700414 3.912034 8 H 2.075691 2.921809 3.914247 3.194336 2.861900 9 H 2.150591 2.731885 3.702275 2.459601 3.184279 10 C 1.483036 2.552319 2.731841 3.471536 2.920411 11 H 2.150475 3.472231 3.701813 4.256584 3.913204 12 H 2.150354 2.733337 2.459417 3.700636 3.192239 13 H 2.075791 2.917902 3.184991 3.912208 2.860706 14 Cl 2.756000 3.273524 3.303903 3.297994 4.339748 6 7 8 9 10 6 C 0.000000 7 H 1.090788 0.000000 8 H 1.104483 1.769053 0.000000 9 H 1.090780 1.797427 1.769987 0.000000 10 C 2.552014 2.733140 2.916459 3.472345 0.000000 11 H 2.731515 2.459166 3.183141 3.702111 1.090782 12 H 3.471429 3.700413 3.911112 4.257112 1.090786 13 H 2.920357 3.192640 2.859387 3.913091 1.104535 14 Cl 3.272674 3.296914 4.339016 3.303154 3.274307 11 12 13 14 11 H 0.000000 12 H 1.797280 0.000000 13 H 1.769888 1.769441 0.000000 14 Cl 3.303615 3.300369 4.340464 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4320167 2.0662542 2.0660666 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.9888935753 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.146394 -0.262198 0.089946 2 C 2 1.9255 1.100 -0.018794 -0.033832 1.549633 3 H 3 1.4430 1.100 1.020840 -0.018377 1.879475 4 H 4 1.4430 1.100 -0.545583 0.863049 1.878178 5 H 5 1.4430 1.100 -0.506382 -0.899696 2.031973 6 C 6 1.9255 1.100 -1.441222 0.036216 -0.568572 7 H 7 1.4430 1.100 -1.350220 0.105464 -1.653350 8 H 8 1.4430 1.100 -2.095995 -0.825134 -0.346691 9 H 9 1.4430 1.100 -1.921296 0.926259 -0.159726 10 C 10 1.9255 1.100 0.786649 -1.208518 -0.568315 11 H 11 1.4430 1.100 0.793471 -1.099561 -1.653621 12 H 12 1.4430 1.100 1.797679 -1.145506 -0.163766 13 H 13 1.4430 1.100 0.401232 -2.217936 -0.339128 14 Cl 14 1.9735 1.100 1.139855 2.044063 -0.698888 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001923 -0.003497 0.001105 Rot= 1.000000 0.000048 -0.000029 -0.000000 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4155987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1160. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 897 417. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1160. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1163 1141. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -618.031273917 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007653347 0.013726447 -0.004691175 2 6 -0.000010220 -0.000002849 -0.000002603 3 1 -0.000007837 -0.000011155 0.000007080 4 1 -0.000008851 -0.000007233 0.000004083 5 1 -0.000010122 -0.000007712 -0.000001340 6 6 0.000007297 0.000001755 -0.000009542 7 1 0.000010529 0.000009687 -0.000005141 8 1 -0.000002990 0.000009754 -0.000011348 9 1 0.000003481 0.000005420 -0.000002371 10 6 0.000010792 0.000007096 0.000007762 11 1 0.000004515 0.000005129 0.000000099 12 1 -0.000000644 -0.000005865 0.000006574 13 1 -0.000003880 -0.000001691 -0.000012414 14 17 -0.007645417 -0.013728783 0.004710336 ------------------------------------------------------------------- Cartesian Forces: Max 0.013728783 RMS 0.003579429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404839 RMS 0.002050606 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 32 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9369D-02 Trust test= 1.00D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00418 0.00420 0.02214 0.05168 Eigenvalues --- 0.05190 0.05222 0.06120 0.06137 0.06139 Eigenvalues --- 0.08336 0.08351 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16042 Eigenvalues --- 0.16778 0.23298 0.23358 0.29752 0.29766 Eigenvalues --- 0.31265 0.34017 0.34059 0.34274 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.62607547D-03 Quartic linear search produced a step of 0.00615. Iteration 1 RMS(Cart)= 0.00019109 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80236 0.00000 -0.00001 0.00001 -0.00000 2.80236 R2 2.80246 0.00000 -0.00001 0.00001 0.00000 2.80246 R3 2.80253 0.00000 -0.00001 0.00002 0.00001 2.80254 R4 5.20809 -0.01640 0.00000 0.00000 -0.00000 5.20809 R5 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R6 2.06131 0.00000 -0.00000 0.00000 0.00000 2.06131 R7 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 R8 2.06129 0.00000 -0.00000 0.00000 -0.00000 2.06129 R9 2.08717 0.00000 0.00000 -0.00000 0.00000 2.08717 R10 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R11 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R12 2.06129 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 R13 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A1 2.07284 -0.00000 0.00001 -0.00001 0.00000 2.07285 A2 2.07262 0.00000 0.00001 0.00002 0.00003 2.07265 A3 1.68375 0.00000 -0.00002 0.00002 -0.00001 1.68374 A4 2.07216 -0.00000 0.00001 -0.00001 0.00000 2.07216 A5 1.68304 0.00000 -0.00002 0.00001 -0.00002 1.68302 A6 1.68434 -0.00000 -0.00002 -0.00004 -0.00006 1.68428 A7 1.96257 -0.00000 0.00000 -0.00001 -0.00001 1.96256 A8 1.96226 0.00000 0.00000 0.00001 0.00001 1.96227 A9 1.84536 0.00000 -0.00001 0.00002 0.00002 1.84538 A10 1.93644 0.00000 0.00001 0.00000 0.00001 1.93645 A11 1.87525 -0.00000 -0.00000 -0.00002 -0.00002 1.87523 A12 1.87530 -0.00000 -0.00000 -0.00001 -0.00001 1.87529 A13 1.96225 -0.00000 0.00000 0.00000 0.00001 1.96225 A14 1.84572 0.00001 -0.00001 0.00003 0.00002 1.84575 A15 1.96279 -0.00000 0.00000 -0.00002 -0.00002 1.96277 A16 1.87418 -0.00000 -0.00000 0.00002 0.00001 1.87419 A17 1.93657 0.00000 0.00001 0.00000 0.00001 1.93658 A18 1.87563 -0.00000 -0.00000 -0.00003 -0.00003 1.87560 A19 1.96257 -0.00000 0.00000 -0.00004 -0.00004 1.96253 A20 1.96239 0.00000 0.00000 0.00004 0.00004 1.96243 A21 1.84576 0.00000 -0.00001 0.00002 0.00001 1.84578 A22 1.93633 0.00000 0.00001 0.00001 0.00001 1.93634 A23 1.87541 -0.00000 -0.00000 -0.00005 -0.00005 1.87536 A24 1.87472 -0.00000 -0.00000 0.00002 0.00002 1.87474 D1 -2.86699 0.00000 0.00004 0.00018 0.00021 -2.86678 D2 -0.66631 0.00000 0.00005 0.00017 0.00022 -0.66609 D3 1.37489 0.00000 0.00004 0.00019 0.00023 1.37512 D4 0.66015 -0.00000 -0.00004 0.00016 0.00012 0.66027 D5 2.86083 -0.00000 -0.00003 0.00016 0.00013 2.86096 D6 -1.38116 -0.00000 -0.00004 0.00017 0.00014 -1.38102 D7 -1.10415 0.00000 -0.00000 0.00019 0.00019 -1.10396 D8 1.09653 0.00000 0.00001 0.00019 0.00020 1.09673 D9 3.13773 0.00000 0.00000 0.00020 0.00021 3.13793 D10 2.85983 -0.00000 -0.00003 0.00016 0.00013 2.85997 D11 -1.38328 0.00000 -0.00004 0.00020 0.00016 -1.38312 D12 0.65881 -0.00000 -0.00004 0.00018 0.00013 0.65895 D13 -0.66720 0.00000 0.00005 0.00018 0.00023 -0.66697 D14 1.37286 0.00000 0.00004 0.00022 0.00026 1.37313 D15 -2.86823 0.00000 0.00004 0.00020 0.00023 -2.86799 D16 1.09658 -0.00000 0.00001 0.00014 0.00015 1.09673 D17 3.13665 0.00000 0.00000 0.00018 0.00018 3.13683 D18 -1.10444 -0.00000 -0.00000 0.00016 0.00015 -1.10429 D19 -2.86637 0.00000 0.00005 0.00033 0.00038 -2.86599 D20 -0.66573 0.00000 0.00006 0.00034 0.00040 -0.66534 D21 1.37508 0.00000 0.00005 0.00040 0.00045 1.37553 D22 0.66062 -0.00000 -0.00003 0.00032 0.00028 0.66090 D23 2.86126 -0.00000 -0.00002 0.00033 0.00030 2.86156 D24 -1.38112 0.00000 -0.00003 0.00039 0.00036 -1.38076 D25 -1.10241 0.00000 0.00001 0.00033 0.00034 -1.10207 D26 1.09822 0.00000 0.00002 0.00034 0.00036 1.09858 D27 3.13904 0.00000 0.00001 0.00040 0.00041 3.13945 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-4.811767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0 ! ! R2 R(1,6) 1.483 -DE/DX = 0.0 ! ! R3 R(1,10) 1.483 -DE/DX = 0.0 ! ! R4 R(1,14) 2.756 -DE/DX = -0.0164 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1045 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7652 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.7526 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4717 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.726 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.431 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.5055 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.447 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4289 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7313 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.9501 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4441 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4469 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4285 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7522 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4595 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3827 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.9573 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4656 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4469 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4367 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7543 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9436 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4531 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.2666 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.1769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.7752 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.8238 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.9134 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.1345 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2633 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8264 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7785 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.8564 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.2562 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.7472 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.228 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.6593 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.3372 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8295 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7168 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.2797 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.2309 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.1437 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.7861 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.8507 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.9379 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.1323 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1635 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.9237 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147340 -0.263906 0.090543 2 6 0 -0.019730 -0.035481 1.550220 3 1 0 1.019918 -0.019831 1.880012 4 1 0 -0.546675 0.861306 1.878774 5 1 0 -0.507124 -0.901424 2.032618 6 6 0 -1.442162 0.034514 -0.567987 7 1 0 -1.351190 0.103582 -1.652778 8 1 0 -2.097032 -0.826718 -0.345936 9 1 0 -1.922133 0.924666 -0.159256 10 6 0 0.785735 -1.210183 -0.567741 11 1 0 0.792760 -1.100955 -1.653019 12 1 0 1.796699 -1.147414 -0.162989 13 1 0 0.400131 -2.219616 -0.338928 14 17 0 1.151983 2.065755 -0.706386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482942 0.000000 3 H 2.150410 1.090814 0.000000 4 H 2.150195 1.090800 1.797392 0.000000 5 H 2.075459 1.104590 1.769845 1.769873 0.000000 6 C 1.482997 2.552452 3.472390 2.733518 2.917777 7 H 2.150226 3.471502 4.256524 3.700440 3.912114 8 H 2.075710 2.921755 3.914242 3.194115 2.861977 9 H 2.150580 2.731910 3.702210 2.459567 3.184521 10 C 1.483040 2.552344 2.731900 3.471573 2.920391 11 H 2.150454 3.472192 3.701721 4.256538 3.913238 12 H 2.150384 2.733293 2.459407 3.700696 3.191990 13 H 2.075806 2.918151 3.185417 3.912380 2.860939 14 Cl 2.784000 3.298541 3.325141 3.319516 4.365654 6 7 8 9 10 6 C 0.000000 7 H 1.090788 0.000000 8 H 1.104483 1.769061 0.000000 9 H 1.090781 1.797433 1.769968 0.000000 10 C 2.552018 2.733081 2.916606 3.472318 0.000000 11 H 2.731567 2.459152 3.183484 3.702042 1.090783 12 H 3.471483 3.700495 3.911196 4.257140 1.090785 13 H 2.920207 3.192268 2.859377 3.913017 1.104537 14 Cl 3.297678 3.318381 4.364908 3.324398 3.299261 11 12 13 14 11 H 0.000000 12 H 1.797288 0.000000 13 H 1.769858 1.769456 0.000000 14 Cl 3.324636 3.321956 4.366315 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4319755 2.0367973 2.0366136 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.2748862644 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.147340 -0.263906 0.090543 2 C 2 1.9255 1.100 -0.019730 -0.035481 1.550220 3 H 3 1.4430 1.100 1.019918 -0.019831 1.880012 4 H 4 1.4430 1.100 -0.546675 0.861306 1.878774 5 H 5 1.4430 1.100 -0.507124 -0.901424 2.032618 6 C 6 1.9255 1.100 -1.442162 0.034514 -0.567987 7 H 7 1.4430 1.100 -1.351190 0.103582 -1.652778 8 H 8 1.4430 1.100 -2.097032 -0.826718 -0.345936 9 H 9 1.4430 1.100 -1.922133 0.924666 -0.159256 10 C 10 1.9255 1.100 0.785735 -1.210183 -0.567741 11 H 11 1.4430 1.100 0.792760 -1.100955 -1.653019 12 H 12 1.4430 1.100 1.796699 -1.147414 -0.162989 13 H 13 1.4430 1.100 0.400131 -2.219616 -0.338928 14 Cl 14 1.9735 1.100 1.151983 2.065755 -0.706386 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.99D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006628 0.011853 -0.004073 Rot= 1.000000 0.000009 -0.000003 0.000001 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1163 545. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 743 511. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -618.030408701 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006660402 0.011950478 -0.004081196 2 6 0.000304854 0.000555742 -0.000447536 3 1 0.000010362 -0.000048465 0.000033106 4 1 -0.000049815 -0.000007484 0.000027601 5 1 -0.000029328 -0.000041850 -0.000102432 6 6 0.000550993 0.000551237 -0.000098812 7 1 -0.000008404 -0.000034638 -0.000031389 8 1 0.000083084 -0.000029398 0.000037151 9 1 -0.000037230 0.000003334 0.000027985 10 6 0.000179485 0.000766149 -0.000094653 11 1 -0.000012182 -0.000016894 -0.000028624 12 1 0.000018437 -0.000050387 0.000042642 13 1 -0.000077999 0.000049780 0.000043764 14 17 -0.007592658 -0.013647605 0.004672394 ------------------------------------------------------------------- Cartesian Forces: Max 0.013647605 RMS 0.003350427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016301425 RMS 0.002041410 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 33 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00418 0.00420 0.02214 0.05168 Eigenvalues --- 0.05190 0.05222 0.06120 0.06137 0.06139 Eigenvalues --- 0.08336 0.08351 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16042 Eigenvalues --- 0.16778 0.23299 0.23359 0.29752 0.29766 Eigenvalues --- 0.31265 0.34017 0.34059 0.34274 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34504 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01415896D-05 EMin= 3.62607079D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268125 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80236 -0.00039 0.00000 -0.00155 -0.00155 2.80080 R2 2.80246 -0.00039 0.00000 -0.00153 -0.00153 2.80093 R3 2.80254 -0.00039 0.00000 -0.00154 -0.00154 2.80100 R4 5.26100 -0.01630 0.00000 0.00000 0.00000 5.26100 R5 2.06134 0.00003 0.00000 -0.00004 -0.00004 2.06130 R6 2.06131 0.00003 0.00000 -0.00004 -0.00004 2.06128 R7 2.08737 -0.00001 0.00000 0.00032 0.00032 2.08769 R8 2.06129 0.00002 0.00000 -0.00004 -0.00004 2.06125 R9 2.08717 -0.00001 0.00000 0.00030 0.00030 2.08748 R10 2.06128 0.00003 0.00000 -0.00004 -0.00004 2.06124 R11 2.06128 0.00003 0.00000 -0.00003 -0.00003 2.06125 R12 2.06129 0.00003 0.00000 -0.00004 -0.00004 2.06124 R13 2.08727 -0.00001 0.00000 0.00032 0.00032 2.08759 A1 2.07285 0.00003 0.00000 0.00149 0.00146 2.07431 A2 2.07265 0.00004 0.00000 0.00155 0.00152 2.07417 A3 1.68374 -0.00008 0.00000 -0.00374 -0.00374 1.68000 A4 2.07216 0.00003 0.00000 0.00139 0.00137 2.07353 A5 1.68302 -0.00008 0.00000 -0.00377 -0.00377 1.67925 A6 1.68428 -0.00010 0.00000 -0.00405 -0.00404 1.68024 A7 1.96256 0.00004 0.00000 0.00035 0.00035 1.96291 A8 1.96227 0.00004 0.00000 0.00040 0.00040 1.96266 A9 1.84538 -0.00018 0.00000 -0.00091 -0.00091 1.84446 A10 1.93645 0.00000 0.00000 0.00094 0.00094 1.93739 A11 1.87523 0.00004 0.00000 -0.00053 -0.00053 1.87471 A12 1.87529 0.00004 0.00000 -0.00043 -0.00043 1.87486 A13 1.96225 0.00004 0.00000 0.00037 0.00037 1.96263 A14 1.84575 -0.00017 0.00000 -0.00089 -0.00089 1.84486 A15 1.96277 0.00004 0.00000 0.00036 0.00036 1.96313 A16 1.87419 0.00004 0.00000 -0.00051 -0.00051 1.87368 A17 1.93658 0.00001 0.00000 0.00096 0.00096 1.93754 A18 1.87560 0.00004 0.00000 -0.00049 -0.00049 1.87511 A19 1.96253 0.00003 0.00000 0.00022 0.00022 1.96275 A20 1.96243 0.00005 0.00000 0.00047 0.00047 1.96290 A21 1.84578 -0.00017 0.00000 -0.00084 -0.00084 1.84494 A22 1.93634 0.00000 0.00000 0.00092 0.00092 1.93726 A23 1.87536 0.00004 0.00000 -0.00055 -0.00055 1.87481 A24 1.87474 0.00003 0.00000 -0.00041 -0.00041 1.87433 D1 -2.86678 0.00010 0.00000 0.00598 0.00598 -2.86080 D2 -0.66609 0.00017 0.00000 0.00785 0.00785 -0.65824 D3 1.37512 0.00014 0.00000 0.00698 0.00698 1.38210 D4 0.66027 -0.00018 0.00000 -0.00679 -0.00679 0.65348 D5 2.86096 -0.00011 0.00000 -0.00492 -0.00492 2.85604 D6 -1.38102 -0.00014 0.00000 -0.00578 -0.00578 -1.38681 D7 -1.10396 -0.00003 0.00000 -0.00025 -0.00025 -1.10422 D8 1.09673 0.00004 0.00000 0.00162 0.00162 1.09834 D9 3.13793 0.00001 0.00000 0.00075 0.00075 3.13868 D10 2.85997 -0.00010 0.00000 -0.00483 -0.00483 2.85514 D11 -1.38312 -0.00014 0.00000 -0.00579 -0.00579 -1.38891 D12 0.65895 -0.00017 0.00000 -0.00672 -0.00672 0.65222 D13 -0.66697 0.00018 0.00000 0.00797 0.00797 -0.65900 D14 1.37313 0.00014 0.00000 0.00701 0.00701 1.38014 D15 -2.86799 0.00011 0.00000 0.00607 0.00607 -2.86192 D16 1.09673 0.00003 0.00000 0.00138 0.00138 1.09812 D17 3.13683 -0.00001 0.00000 0.00042 0.00042 3.13726 D18 -1.10429 -0.00005 0.00000 -0.00051 -0.00051 -1.10480 D19 -2.86599 0.00011 0.00000 0.00765 0.00765 -2.85834 D20 -0.66534 0.00018 0.00000 0.00945 0.00946 -0.65588 D21 1.37553 0.00014 0.00000 0.00871 0.00871 1.38424 D22 0.66090 -0.00017 0.00000 -0.00513 -0.00513 0.65577 D23 2.86156 -0.00010 0.00000 -0.00333 -0.00333 2.85823 D24 -1.38076 -0.00013 0.00000 -0.00408 -0.00408 -1.38484 D25 -1.10207 -0.00003 0.00000 0.00129 0.00129 -1.10078 D26 1.09858 0.00004 0.00000 0.00309 0.00309 1.10168 D27 3.13945 0.00001 0.00000 0.00235 0.00235 -3.14139 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.007952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149845 -0.268380 0.092174 2 6 0 -0.019500 -0.035025 1.549992 3 1 0 1.020635 -0.018470 1.878125 4 1 0 -0.546987 0.861945 1.877106 5 1 0 -0.505596 -0.900179 2.035494 6 6 0 -1.441902 0.034588 -0.567885 7 1 0 -1.349547 0.103118 -1.652571 8 1 0 -2.099375 -0.825128 -0.346850 9 1 0 -1.920288 0.925507 -0.159019 10 6 0 0.785806 -1.209692 -0.567731 11 1 0 0.793553 -1.097491 -1.652682 12 1 0 1.795994 -1.146981 -0.161095 13 1 0 0.401390 -2.220579 -0.342553 14 17 0 1.149501 2.061061 -0.705358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482120 0.000000 3 H 2.149908 1.090791 0.000000 4 H 2.149730 1.090780 1.797935 0.000000 5 H 2.074180 1.104759 1.769620 1.769712 0.000000 6 C 1.482186 2.552151 3.471292 2.731917 2.920281 7 H 2.149751 3.470521 4.254217 3.698451 3.914164 8 H 2.074458 2.923722 3.916079 3.194073 2.867286 9 H 2.150100 2.730630 3.700011 2.456787 3.185965 10 C 1.482223 2.552079 2.730635 3.470626 2.922379 11 H 2.149871 3.470880 3.698980 4.253920 3.915273 12 H 2.149971 2.731352 2.456245 3.698595 3.191118 13 H 2.074591 2.921562 3.188128 3.915132 2.867262 14 Cl 2.784000 3.293440 3.318952 3.314374 4.361257 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 1.104644 1.768838 0.000000 9 H 1.090762 1.797989 1.769767 0.000000 10 C 2.551649 2.731315 2.919066 3.471177 0.000000 11 H 2.730502 2.456489 3.185657 3.699795 1.090765 12 H 3.470670 3.698875 3.913054 4.255110 1.090764 13 H 2.921348 3.190845 2.863761 3.914298 1.104705 14 Cl 3.292546 3.313004 4.360483 3.318370 3.293789 11 12 13 14 11 H 0.000000 12 H 1.797823 0.000000 13 H 1.769621 1.769311 0.000000 14 Cl 3.316711 3.317485 4.361622 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4327642 2.0419223 2.0416984 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 217.4159297070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.149845 -0.268380 0.092174 2 C 2 1.9255 1.100 -0.019500 -0.035025 1.549992 3 H 3 1.4430 1.100 1.020635 -0.018470 1.878125 4 H 4 1.4430 1.100 -0.546987 0.861945 1.877106 5 H 5 1.4430 1.100 -0.505596 -0.900179 2.035494 6 C 6 1.9255 1.100 -1.441902 0.034588 -0.567885 7 H 7 1.4430 1.100 -1.349547 0.103118 -1.652571 8 H 8 1.4430 1.100 -2.099375 -0.825128 -0.346850 9 H 9 1.4430 1.100 -1.920288 0.925507 -0.159019 10 C 10 1.9255 1.100 0.785806 -1.209692 -0.567731 11 H 11 1.4430 1.100 0.793553 -1.097491 -1.652682 12 H 12 1.4430 1.100 1.795994 -1.146981 -0.161095 13 H 13 1.4430 1.100 0.401390 -2.220579 -0.342553 14 Cl 14 1.9735 1.100 1.149501 2.061061 -0.705358 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001860 -0.003449 0.001044 Rot= 1.000000 0.000064 -0.000032 0.000006 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4205568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1175. Iteration 1 A*A^-1 deviation from orthogonality is 1.23D-15 for 479 466. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1175. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 908 600. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -618.030418822 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007429837 0.013327494 -0.004557655 2 6 -0.000010847 -0.000003796 -0.000001470 3 1 -0.000006942 -0.000010471 0.000006714 4 1 -0.000007262 -0.000005780 0.000003200 5 1 -0.000009335 -0.000006896 -0.000001490 6 6 0.000004910 0.000000431 -0.000009845 7 1 0.000009805 0.000009003 -0.000004005 8 1 -0.000002793 0.000010365 -0.000010574 9 1 0.000003932 0.000006361 -0.000002732 10 6 0.000009627 0.000002741 0.000007779 11 1 0.000004985 0.000005173 -0.000000594 12 1 -0.000001324 -0.000005661 0.000006327 13 1 -0.000003808 -0.000001151 -0.000010921 14 17 -0.007420785 -0.013327813 0.004575267 ------------------------------------------------------------------- Cartesian Forces: Max 0.013327813 RMS 0.003475185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015925807 RMS 0.001990727 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 33 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-05 DEPred=-1.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 5.0454D-01 8.8342D-02 Trust test= 1.00D+00 RLast= 2.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00418 0.00420 0.02205 0.05162 Eigenvalues --- 0.05183 0.05216 0.06126 0.06143 0.06145 Eigenvalues --- 0.08352 0.08369 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16803 0.23395 0.23455 0.29750 0.29766 Eigenvalues --- 0.31307 0.34017 0.34059 0.34277 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.61362352D-03 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.00019766 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80080 0.00000 -0.00001 0.00001 -0.00000 2.80080 R2 2.80093 0.00000 -0.00001 0.00001 0.00001 2.80093 R3 2.80100 0.00000 -0.00001 0.00002 0.00001 2.80101 R4 5.26100 -0.01593 0.00000 0.00000 0.00000 5.26100 R5 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06130 R6 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R7 2.08769 0.00000 0.00000 0.00000 0.00000 2.08770 R8 2.06125 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R9 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08747 R10 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R11 2.06125 0.00000 -0.00000 0.00001 0.00001 2.06125 R12 2.06124 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R13 2.08759 0.00000 0.00000 -0.00000 0.00000 2.08759 A1 2.07431 -0.00000 0.00001 -0.00000 0.00000 2.07431 A2 2.07417 0.00000 0.00001 0.00001 0.00002 2.07419 A3 1.68000 0.00000 -0.00002 0.00002 0.00000 1.68000 A4 2.07353 0.00000 0.00001 -0.00000 0.00000 2.07353 A5 1.67925 0.00000 -0.00002 0.00002 -0.00000 1.67925 A6 1.68024 -0.00000 -0.00002 -0.00005 -0.00007 1.68016 A7 1.96291 -0.00000 0.00000 -0.00001 -0.00001 1.96290 A8 1.96266 0.00000 0.00000 0.00001 0.00001 1.96267 A9 1.84446 0.00000 -0.00000 0.00002 0.00001 1.84448 A10 1.93739 0.00000 0.00001 0.00000 0.00001 1.93739 A11 1.87471 -0.00000 -0.00000 -0.00002 -0.00002 1.87469 A12 1.87486 -0.00000 -0.00000 0.00000 0.00000 1.87486 A13 1.96263 -0.00000 0.00000 0.00000 0.00001 1.96263 A14 1.84486 0.00001 -0.00000 0.00003 0.00002 1.84488 A15 1.96313 -0.00000 0.00000 -0.00002 -0.00002 1.96311 A16 1.87368 -0.00000 -0.00000 0.00001 0.00001 1.87369 A17 1.93754 0.00000 0.00001 0.00000 0.00001 1.93754 A18 1.87511 -0.00000 -0.00000 -0.00002 -0.00003 1.87508 A19 1.96275 -0.00000 0.00000 -0.00004 -0.00004 1.96272 A20 1.96290 0.00000 0.00000 0.00002 0.00003 1.96292 A21 1.84494 0.00000 -0.00000 0.00002 0.00002 1.84496 A22 1.93726 0.00000 0.00000 -0.00000 0.00000 1.93727 A23 1.87481 -0.00000 -0.00000 -0.00003 -0.00004 1.87477 A24 1.87433 -0.00000 -0.00000 0.00002 0.00002 1.87436 D1 -2.86080 -0.00000 0.00003 0.00016 0.00019 -2.86061 D2 -0.65824 -0.00000 0.00004 0.00015 0.00020 -0.65804 D3 1.38210 0.00000 0.00004 0.00017 0.00021 1.38231 D4 0.65348 -0.00000 -0.00004 0.00014 0.00011 0.65358 D5 2.85604 -0.00000 -0.00003 0.00014 0.00011 2.85615 D6 -1.38681 -0.00000 -0.00003 0.00016 0.00013 -1.38668 D7 -1.10422 0.00000 -0.00000 0.00019 0.00019 -1.10403 D8 1.09834 0.00000 0.00001 0.00018 0.00019 1.09854 D9 3.13868 0.00000 0.00000 0.00020 0.00021 3.13889 D10 2.85514 0.00000 -0.00003 0.00020 0.00017 2.85531 D11 -1.38891 0.00000 -0.00003 0.00023 0.00020 -1.38870 D12 0.65222 0.00000 -0.00004 0.00021 0.00018 0.65240 D13 -0.65900 0.00000 0.00004 0.00022 0.00026 -0.65874 D14 1.38014 0.00000 0.00004 0.00025 0.00029 1.38043 D15 -2.86192 0.00000 0.00003 0.00023 0.00026 -2.86166 D16 1.09812 -0.00000 0.00001 0.00017 0.00017 1.09829 D17 3.13726 -0.00000 0.00000 0.00020 0.00020 3.13746 D18 -1.10480 -0.00000 -0.00000 0.00018 0.00018 -1.10462 D19 -2.85834 0.00000 0.00004 0.00036 0.00040 -2.85794 D20 -0.65588 0.00000 0.00005 0.00034 0.00039 -0.65549 D21 1.38424 0.00000 0.00005 0.00040 0.00045 1.38468 D22 0.65577 0.00000 -0.00003 0.00034 0.00031 0.65609 D23 2.85823 -0.00000 -0.00002 0.00033 0.00031 2.85854 D24 -1.38484 0.00000 -0.00002 0.00039 0.00036 -1.38448 D25 -1.10078 0.00000 0.00001 0.00035 0.00036 -1.10042 D26 1.10168 0.00000 0.00002 0.00034 0.00036 1.10204 D27 -3.14139 0.00000 0.00001 0.00040 0.00041 -3.14098 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-4.886015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4821 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4822 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4822 -DE/DX = 0.0 ! ! R4 R(1,14) 2.784 -DE/DX = -0.0159 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1048 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8493 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.8414 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.2569 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.8044 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.2142 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.2704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4663 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4523 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6799 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.0042 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4127 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4216 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4502 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7029 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4792 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3539 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0126 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.436 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4574 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4657 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7072 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9971 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4185 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3913 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.912 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.7144 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.1885 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.4414 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.639 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.4581 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2671 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.9305 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8334 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.5873 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.5786 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.3695 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.7582 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.076 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.9759 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9175 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7517 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3002 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.7708 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.5792 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.3108 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.5729 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.7646 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.3454 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0701 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1215 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150795 -0.270083 0.092770 2 6 0 -0.020438 -0.036681 1.550579 3 1 0 1.019711 -0.019945 1.878664 4 1 0 -0.548069 0.860201 1.877707 5 1 0 -0.506349 -0.901915 2.036129 6 6 0 -1.442850 0.032884 -0.567298 7 1 0 -1.350538 0.101205 -1.651999 8 1 0 -2.100424 -0.826703 -0.346064 9 1 0 -1.921122 0.923929 -0.158568 10 6 0 0.784895 -1.211351 -0.567156 11 1 0 0.792865 -1.098864 -1.652079 12 1 0 1.795010 -1.148871 -0.160306 13 1 0 0.400299 -2.222254 -0.342358 14 17 0 1.161646 2.082741 -0.712873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482119 0.000000 3 H 2.149900 1.090793 0.000000 4 H 2.149737 1.090781 1.797940 0.000000 5 H 2.074192 1.104761 1.769611 1.769714 0.000000 6 C 1.482190 2.552156 3.471272 2.731874 2.920397 7 H 2.149757 3.470545 4.254213 3.698493 3.914229 8 H 2.074477 2.923650 3.916058 3.193839 2.867329 9 H 2.150092 2.730670 3.699961 2.456777 3.186218 10 C 1.482229 2.552100 2.730682 3.470659 2.922355 11 H 2.149854 3.470838 3.698874 4.253872 3.915306 12 H 2.149993 2.731290 2.456208 3.698632 3.190856 13 H 2.074611 2.921808 3.188537 3.915305 2.867491 14 Cl 2.812000 3.318507 3.340284 3.335991 4.387185 6 7 8 9 10 6 C 0.000000 7 H 1.090763 0.000000 8 H 1.104644 1.768844 0.000000 9 H 1.090764 1.797992 1.769750 0.000000 10 C 2.551661 2.731256 2.919229 3.471152 0.000000 11 H 2.730573 2.456490 3.186043 3.699729 1.090768 12 H 3.470724 3.698960 3.913144 4.255131 1.090762 13 H 2.921207 3.190463 2.863772 3.914236 1.104705 14 Cl 3.317605 3.334592 4.386401 3.339694 3.318767 11 12 13 14 11 H 0.000000 12 H 1.797827 0.000000 13 H 1.769600 1.769325 0.000000 14 Cl 3.337771 3.339131 4.387472 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4327194 2.0129186 2.0127007 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.7105299729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.150795 -0.270083 0.092770 2 C 2 1.9255 1.100 -0.020438 -0.036681 1.550579 3 H 3 1.4430 1.100 1.019711 -0.019945 1.878664 4 H 4 1.4430 1.100 -0.548069 0.860201 1.877707 5 H 5 1.4430 1.100 -0.506349 -0.901915 2.036129 6 C 6 1.9255 1.100 -1.442850 0.032884 -0.567298 7 H 7 1.4430 1.100 -1.350538 0.101205 -1.651999 8 H 8 1.4430 1.100 -2.100424 -0.826703 -0.346064 9 H 9 1.4430 1.100 -1.921122 0.923929 -0.158568 10 C 10 1.9255 1.100 0.784895 -1.211351 -0.567156 11 H 11 1.4430 1.100 0.792865 -1.098864 -1.652079 12 H 12 1.4430 1.100 1.795010 -1.148871 -0.160306 13 H 13 1.4430 1.100 0.400299 -2.222254 -0.342358 14 Cl 14 1.9735 1.100 1.161646 2.082741 -0.712873 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006632 0.011849 -0.004082 Rot= 1.000000 0.000010 -0.000003 0.000003 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4226907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1178 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 913 623. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -618.029578622 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006465936 0.011603804 -0.003966980 2 6 0.000294084 0.000539322 -0.000434554 3 1 0.000012534 -0.000047482 0.000031069 4 1 -0.000051207 -0.000008835 0.000028958 5 1 -0.000027617 -0.000039087 -0.000097549 6 6 0.000537634 0.000533383 -0.000096903 7 1 -0.000004291 -0.000027925 -0.000034990 8 1 0.000078870 -0.000026578 0.000036198 9 1 -0.000038253 0.000004700 0.000028179 10 6 0.000172335 0.000740790 -0.000085231 11 1 -0.000012841 -0.000018726 -0.000028979 12 1 0.000020611 -0.000043694 0.000038707 13 1 -0.000075352 0.000047589 0.000041324 14 17 -0.007372446 -0.013257259 0.004540751 ------------------------------------------------------------------- Cartesian Forces: Max 0.013257259 RMS 0.003253938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015834324 RMS 0.001982884 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 34 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00418 0.00420 0.02205 0.05162 Eigenvalues --- 0.05183 0.05216 0.06126 0.06143 0.06145 Eigenvalues --- 0.08352 0.08369 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16803 0.23396 0.23456 0.29750 0.29766 Eigenvalues --- 0.31307 0.34017 0.34059 0.34277 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91899348D-05 EMin= 3.61361738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00264574 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80080 -0.00037 0.00000 -0.00150 -0.00150 2.79930 R2 2.80093 -0.00037 0.00000 -0.00148 -0.00148 2.79946 R3 2.80101 -0.00038 0.00000 -0.00148 -0.00148 2.79952 R4 5.31391 -0.01583 0.00000 0.00000 0.00000 5.31391 R5 2.06130 0.00003 0.00000 -0.00003 -0.00003 2.06127 R6 2.06128 0.00003 0.00000 -0.00003 -0.00003 2.06124 R7 2.08770 -0.00001 0.00000 0.00031 0.00031 2.08801 R8 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06121 R9 2.08747 -0.00001 0.00000 0.00029 0.00029 2.08777 R10 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06122 R11 2.06125 0.00003 0.00000 -0.00002 -0.00002 2.06123 R12 2.06124 0.00003 0.00000 -0.00004 -0.00004 2.06121 R13 2.08759 -0.00001 0.00000 0.00031 0.00031 2.08790 A1 2.07431 0.00003 0.00000 0.00142 0.00140 2.07571 A2 2.07419 0.00003 0.00000 0.00146 0.00143 2.07563 A3 1.68000 -0.00007 0.00000 -0.00361 -0.00360 1.67640 A4 2.07353 0.00003 0.00000 0.00132 0.00129 2.07482 A5 1.67925 -0.00008 0.00000 -0.00369 -0.00368 1.67557 A6 1.68016 -0.00010 0.00000 -0.00404 -0.00404 1.67613 A7 1.96290 0.00004 0.00000 0.00030 0.00030 1.96320 A8 1.96267 0.00004 0.00000 0.00041 0.00041 1.96308 A9 1.84448 -0.00017 0.00000 -0.00085 -0.00085 1.84363 A10 1.93739 0.00000 0.00000 0.00093 0.00093 1.93832 A11 1.87469 0.00004 0.00000 -0.00054 -0.00054 1.87415 A12 1.87486 0.00004 0.00000 -0.00044 -0.00044 1.87442 A13 1.96263 0.00004 0.00000 0.00034 0.00034 1.96297 A14 1.84488 -0.00017 0.00000 -0.00081 -0.00081 1.84408 A15 1.96311 0.00004 0.00000 0.00033 0.00033 1.96344 A16 1.87369 0.00004 0.00000 -0.00046 -0.00046 1.87323 A17 1.93754 0.00000 0.00000 0.00092 0.00092 1.93846 A18 1.87508 0.00004 0.00000 -0.00052 -0.00052 1.87457 A19 1.96272 0.00003 0.00000 0.00017 0.00017 1.96289 A20 1.96292 0.00005 0.00000 0.00046 0.00046 1.96338 A21 1.84496 -0.00016 0.00000 -0.00076 -0.00076 1.84420 A22 1.93727 0.00000 0.00000 0.00088 0.00088 1.93815 A23 1.87477 0.00004 0.00000 -0.00058 -0.00058 1.87419 A24 1.87436 0.00004 0.00000 -0.00034 -0.00034 1.87401 D1 -2.86061 0.00010 0.00000 0.00622 0.00622 -2.85440 D2 -0.65804 0.00017 0.00000 0.00805 0.00805 -0.64999 D3 1.38231 0.00013 0.00000 0.00722 0.00722 1.38953 D4 0.65358 -0.00018 0.00000 -0.00633 -0.00634 0.64725 D5 2.85615 -0.00010 0.00000 -0.00450 -0.00450 2.85166 D6 -1.38668 -0.00014 0.00000 -0.00533 -0.00533 -1.39201 D7 -1.10403 -0.00003 0.00000 0.00014 0.00014 -1.10389 D8 1.09854 0.00004 0.00000 0.00198 0.00198 1.10052 D9 3.13889 0.00001 0.00000 0.00115 0.00115 3.14004 D10 2.85531 -0.00010 0.00000 -0.00488 -0.00488 2.85043 D11 -1.38870 -0.00013 0.00000 -0.00574 -0.00574 -1.39444 D12 0.65240 -0.00017 0.00000 -0.00668 -0.00668 0.64572 D13 -0.65874 0.00018 0.00000 0.00769 0.00770 -0.65105 D14 1.38043 0.00014 0.00000 0.00684 0.00684 1.38726 D15 -2.86166 0.00011 0.00000 0.00590 0.00590 -2.85576 D16 1.09829 0.00003 0.00000 0.00115 0.00115 1.09944 D17 3.13746 -0.00001 0.00000 0.00029 0.00029 3.13775 D18 -1.10462 -0.00005 0.00000 -0.00065 -0.00065 -1.10527 D19 -2.85794 0.00010 0.00000 0.00738 0.00738 -2.85056 D20 -0.65549 0.00017 0.00000 0.00908 0.00908 -0.64640 D21 1.38468 0.00014 0.00000 0.00845 0.00845 1.39314 D22 0.65609 -0.00017 0.00000 -0.00519 -0.00519 0.65090 D23 2.85854 -0.00010 0.00000 -0.00349 -0.00349 2.85505 D24 -1.38448 -0.00013 0.00000 -0.00411 -0.00412 -1.38859 D25 -1.10042 -0.00003 0.00000 0.00116 0.00116 -1.09926 D26 1.10204 0.00004 0.00000 0.00286 0.00286 1.10489 D27 -3.14098 0.00001 0.00000 0.00223 0.00223 -3.13875 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008967 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-9.602631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153268 -0.274465 0.094387 2 6 0 -0.020257 -0.036250 1.550371 3 1 0 1.020390 -0.018331 1.876751 4 1 0 -0.548678 0.860630 1.876166 5 1 0 -0.504579 -0.900857 2.038992 6 6 0 -1.442582 0.032990 -0.567212 7 1 0 -1.348839 0.100906 -1.651798 8 1 0 -2.102765 -0.825078 -0.347075 9 1 0 -1.919301 0.924762 -0.158290 10 6 0 0.784932 -1.210889 -0.567100 11 1 0 0.793494 -1.095536 -1.651704 12 1 0 1.794328 -1.148359 -0.158528 13 1 0 0.401588 -2.223225 -0.345832 14 17 0 1.159379 2.077996 -0.711982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481327 0.000000 3 H 2.149395 1.090775 0.000000 4 H 2.149308 1.090763 1.798484 0.000000 5 H 2.072987 1.104927 1.769380 1.769546 0.000000 6 C 1.481409 2.551855 3.470133 2.730229 2.923050 7 H 2.149292 3.469558 4.251838 3.696481 3.916407 8 H 2.073307 2.925644 3.917951 3.193681 2.872849 9 H 2.149619 2.729366 3.697648 2.453922 3.187847 10 C 1.481443 2.551821 2.729476 3.469762 2.924154 11 H 2.149267 3.469519 3.696193 4.251338 3.917158 12 H 2.149602 2.729439 2.453223 3.696713 3.189878 13 H 2.073481 2.925132 3.191292 3.917963 2.873531 14 Cl 2.812000 3.313581 3.333983 3.331358 4.382942 6 7 8 9 10 6 C 0.000000 7 H 1.090746 0.000000 8 H 1.104800 1.768659 0.000000 9 H 1.090750 1.798536 1.769531 0.000000 10 C 2.551285 2.729534 2.921652 3.470015 0.000000 11 H 2.729419 2.453786 3.188027 3.697451 1.090754 12 H 3.469898 3.697299 3.915021 4.253101 1.090743 13 H 2.922409 3.189221 2.868205 3.915548 1.104869 14 Cl 3.312584 3.329158 4.382075 3.333886 3.313301 11 12 13 14 11 H 0.000000 12 H 1.798342 0.000000 13 H 1.769342 1.769221 0.000000 14 Cl 3.329903 3.334492 4.382786 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4335229 2.0178622 2.0176005 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.8474841022 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.153268 -0.274465 0.094387 2 C 2 1.9255 1.100 -0.020257 -0.036250 1.550371 3 H 3 1.4430 1.100 1.020390 -0.018331 1.876751 4 H 4 1.4430 1.100 -0.548678 0.860630 1.876166 5 H 5 1.4430 1.100 -0.504579 -0.900857 2.038992 6 C 6 1.9255 1.100 -1.442582 0.032990 -0.567212 7 H 7 1.4430 1.100 -1.348839 0.100906 -1.651798 8 H 8 1.4430 1.100 -2.102765 -0.825078 -0.347075 9 H 9 1.4430 1.100 -1.919301 0.924762 -0.158290 10 C 10 1.9255 1.100 0.784932 -1.210889 -0.567100 11 H 11 1.4430 1.100 0.793494 -1.095536 -1.651704 12 H 12 1.4430 1.100 1.794328 -1.148359 -0.158528 13 H 13 1.4430 1.100 0.401588 -2.223225 -0.345832 14 Cl 14 1.9735 1.100 1.159379 2.077996 -0.711982 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001782 -0.003434 0.000994 Rot= 1.000000 0.000080 -0.000030 0.000031 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4212675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1184 1132. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1176. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-11 for 778 667. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -618.029588266 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007217577 0.012949626 -0.004432375 2 6 -0.000011262 -0.000004702 0.000002027 3 1 -0.000007393 -0.000011087 0.000007025 4 1 -0.000005666 -0.000004535 0.000002571 5 1 -0.000007791 -0.000006456 -0.000002483 6 6 0.000003114 0.000004645 -0.000009057 7 1 0.000009919 0.000009134 -0.000003577 8 1 -0.000001485 0.000009287 -0.000011994 9 1 0.000004175 0.000007119 -0.000003764 10 6 0.000006913 -0.000001645 0.000002058 11 1 0.000006979 0.000005054 0.000000147 12 1 -0.000001444 -0.000004952 0.000006711 13 1 -0.000002218 -0.000000072 -0.000006759 14 17 -0.007211418 -0.012951415 0.004449472 ------------------------------------------------------------------- Cartesian Forces: Max 0.012951415 RMS 0.003377006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015477115 RMS 0.001934641 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 34 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.64D-06 DEPred=-9.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6668D-02 Trust test= 1.00D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00418 0.00420 0.02192 0.05155 Eigenvalues --- 0.05177 0.05212 0.06131 0.06148 0.06150 Eigenvalues --- 0.08367 0.08386 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16041 Eigenvalues --- 0.16820 0.23488 0.23549 0.29748 0.29766 Eigenvalues --- 0.31371 0.34017 0.34059 0.34279 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.60673035D-03 Quartic linear search produced a step of 0.00534. Iteration 1 RMS(Cart)= 0.00011389 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79930 0.00000 -0.00001 0.00001 0.00001 2.79931 R2 2.79946 0.00000 -0.00001 0.00002 0.00001 2.79947 R3 2.79952 0.00001 -0.00001 0.00003 0.00002 2.79954 R4 5.31391 -0.01548 0.00000 0.00000 0.00000 5.31391 R5 2.06127 0.00000 -0.00000 0.00000 0.00000 2.06127 R6 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R7 2.08801 -0.00000 0.00000 -0.00000 0.00000 2.08801 R8 2.06121 -0.00000 -0.00000 -0.00000 -0.00000 2.06121 R9 2.08777 -0.00000 0.00000 -0.00000 -0.00000 2.08777 R10 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 R11 2.06123 0.00000 -0.00000 0.00000 0.00000 2.06123 R12 2.06121 -0.00000 -0.00000 -0.00000 -0.00000 2.06120 R13 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A1 2.07571 -0.00000 0.00001 0.00001 0.00002 2.07573 A2 2.07563 -0.00000 0.00001 -0.00001 0.00000 2.07563 A3 1.67640 0.00000 -0.00002 0.00004 0.00002 1.67642 A4 2.07482 0.00000 0.00001 0.00001 0.00001 2.07484 A5 1.67557 0.00000 -0.00002 0.00001 -0.00001 1.67555 A6 1.67613 -0.00001 -0.00002 -0.00007 -0.00009 1.67604 A7 1.96320 -0.00000 0.00000 -0.00001 -0.00001 1.96318 A8 1.96308 0.00000 0.00000 0.00001 0.00001 1.96310 A9 1.84363 0.00000 -0.00000 0.00002 0.00001 1.84364 A10 1.93832 0.00000 0.00000 -0.00000 0.00000 1.93833 A11 1.87415 -0.00000 -0.00000 -0.00003 -0.00003 1.87412 A12 1.87442 -0.00000 -0.00000 0.00002 0.00001 1.87443 A13 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A14 1.84408 0.00000 -0.00000 0.00002 0.00002 1.84410 A15 1.96344 -0.00000 0.00000 -0.00001 -0.00001 1.96343 A16 1.87323 -0.00000 -0.00000 0.00000 -0.00000 1.87323 A17 1.93846 0.00000 0.00000 -0.00000 0.00000 1.93846 A18 1.87457 -0.00000 -0.00000 -0.00001 -0.00001 1.87456 A19 1.96289 -0.00000 0.00000 -0.00002 -0.00001 1.96287 A20 1.96338 -0.00000 0.00000 -0.00001 -0.00000 1.96338 A21 1.84420 0.00000 -0.00000 0.00003 0.00003 1.84423 A22 1.93815 0.00000 0.00000 -0.00001 -0.00001 1.93814 A23 1.87419 -0.00000 -0.00000 -0.00000 -0.00000 1.87418 A24 1.87401 -0.00000 -0.00000 0.00001 0.00001 1.87402 D1 -2.85440 -0.00000 0.00003 0.00012 0.00015 -2.85425 D2 -0.64999 -0.00000 0.00004 0.00011 0.00015 -0.64983 D3 1.38953 0.00000 0.00004 0.00015 0.00018 1.38972 D4 0.64725 -0.00000 -0.00003 0.00009 0.00006 0.64730 D5 2.85166 -0.00000 -0.00002 0.00009 0.00006 2.85172 D6 -1.39201 -0.00000 -0.00003 0.00012 0.00009 -1.39192 D7 -1.10389 0.00000 0.00000 0.00015 0.00015 -1.10374 D8 1.10052 0.00000 0.00001 0.00014 0.00016 1.10067 D9 3.14004 0.00000 0.00001 0.00018 0.00019 3.14022 D10 2.85043 0.00000 -0.00003 0.00008 0.00005 2.85048 D11 -1.39444 0.00000 -0.00003 0.00010 0.00006 -1.39438 D12 0.64572 0.00000 -0.00004 0.00009 0.00006 0.64578 D13 -0.65105 0.00000 0.00004 0.00010 0.00015 -0.65090 D14 1.38726 0.00000 0.00004 0.00012 0.00016 1.38742 D15 -2.85576 0.00000 0.00003 0.00012 0.00015 -2.85561 D16 1.09944 -0.00000 0.00001 0.00003 0.00004 1.09947 D17 3.13775 -0.00000 0.00000 0.00004 0.00005 3.13780 D18 -1.10527 -0.00000 -0.00000 0.00004 0.00004 -1.10523 D19 -2.85056 0.00000 0.00004 0.00020 0.00024 -2.85032 D20 -0.64640 0.00000 0.00005 0.00017 0.00022 -0.64619 D21 1.39314 0.00000 0.00005 0.00019 0.00024 1.39337 D22 0.65090 0.00000 -0.00003 0.00018 0.00015 0.65105 D23 2.85505 -0.00000 -0.00002 0.00014 0.00012 2.85518 D24 -1.38859 -0.00000 -0.00002 0.00017 0.00015 -1.38845 D25 -1.09926 0.00000 0.00001 0.00021 0.00021 -1.09905 D26 1.10489 0.00000 0.00002 0.00017 0.00019 1.10508 D27 -3.13875 0.00000 0.00001 0.00020 0.00021 -3.13854 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.629081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4813 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4814 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4814 -DE/DX = 0.0 ! ! R4 R(1,14) 2.812 -DE/DX = -0.0155 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1049 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1048 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9296 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9247 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.0506 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.8785 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.0029 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.0349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4828 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4764 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6322 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.0577 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3808 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3962 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4702 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.6579 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4969 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3283 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0657 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4049 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4651 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4934 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.665 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0475 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.383 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.5448 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.2416 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.6144 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.0846 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.3878 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.7562 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2482 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.055 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.911 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.3175 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.8958 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.997 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.3024 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.4844 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.6228 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9932 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7799 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3273 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.3251 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.0362 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.8208 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.2937 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.5826 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.5604 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9832 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.3057 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154235 -0.276165 0.094982 2 6 0 -0.021201 -0.037921 1.550963 3 1 0 1.019460 -0.019884 1.877294 4 1 0 -0.549712 0.858898 1.876781 5 1 0 -0.505374 -0.902591 2.039621 6 6 0 -1.443541 0.031314 -0.566633 7 1 0 -1.349799 0.099143 -1.651223 8 1 0 -2.103789 -0.826686 -0.346429 9 1 0 -1.920200 0.923148 -0.157771 10 6 0 0.784008 -1.212551 -0.566519 11 1 0 0.792704 -1.097035 -1.651107 12 1 0 1.793359 -1.150110 -0.157823 13 1 0 0.400608 -2.224908 -0.345453 14 17 0 1.171551 2.099641 -0.719536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481330 0.000000 3 H 2.149389 1.090776 0.000000 4 H 2.149320 1.090764 1.798488 0.000000 5 H 2.072999 1.104927 1.769361 1.769555 0.000000 6 C 1.481414 2.551874 3.470126 2.730220 2.923165 7 H 2.149294 3.469576 4.251822 3.696509 3.916484 8 H 2.073325 2.925649 3.917979 3.193590 2.872965 9 H 2.149620 2.729400 3.697621 2.453929 3.188038 10 C 1.481453 2.551832 2.729489 3.469787 2.924131 11 H 2.149267 3.469498 3.696117 4.251323 3.917178 12 H 2.149608 2.729385 2.453168 3.696716 3.189701 13 H 2.073507 2.925274 3.191506 3.918072 2.873656 14 Cl 2.840000 3.338711 3.355450 3.353066 4.408902 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.104799 1.768657 0.000000 9 H 1.090752 1.798537 1.769524 0.000000 10 C 2.551308 2.729516 2.921763 3.470018 0.000000 11 H 2.729477 2.453806 3.188251 3.697436 1.090757 12 H 3.469929 3.697340 3.915091 4.253106 1.090743 13 H 2.922386 3.189071 2.868279 3.915562 1.104868 14 Cl 3.337673 3.350707 4.407998 3.355389 3.338296 11 12 13 14 11 H 0.000000 12 H 1.798339 0.000000 13 H 1.769341 1.769223 0.000000 14 Cl 3.351132 3.356047 4.408629 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4334613 1.9893106 1.9890594 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.1505814525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.154235 -0.276165 0.094982 2 C 2 1.9255 1.100 -0.021201 -0.037921 1.550963 3 H 3 1.4430 1.100 1.019460 -0.019884 1.877294 4 H 4 1.4430 1.100 -0.549712 0.858898 1.876781 5 H 5 1.4430 1.100 -0.505374 -0.902591 2.039621 6 C 6 1.9255 1.100 -1.443541 0.031314 -0.566633 7 H 7 1.4430 1.100 -1.349799 0.099143 -1.651223 8 H 8 1.4430 1.100 -2.103789 -0.826686 -0.346429 9 H 9 1.4430 1.100 -1.920200 0.923148 -0.157771 10 C 10 1.9255 1.100 0.784008 -1.212551 -0.566519 11 H 11 1.4430 1.100 0.792704 -1.097035 -1.651107 12 H 12 1.4430 1.100 1.793359 -1.150110 -0.157823 13 H 13 1.4430 1.100 0.400608 -2.224908 -0.345453 14 Cl 14 1.9735 1.100 1.171551 2.099641 -0.719536 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.01D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006632 0.011837 -0.004098 Rot= 1.000000 0.000013 -0.000004 0.000009 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4269747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1186. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1154 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1162. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-11 for 848 669. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -618.028771670 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006284876 0.011280232 -0.003860769 2 6 0.000281553 0.000519980 -0.000421245 3 1 0.000015603 -0.000045669 0.000028789 4 1 -0.000052128 -0.000010508 0.000029939 5 1 -0.000026507 -0.000036802 -0.000093628 6 6 0.000525771 0.000520069 -0.000094903 7 1 0.000001173 -0.000019659 -0.000038583 8 1 0.000076045 -0.000025026 0.000033523 9 1 -0.000040046 0.000003965 0.000027732 10 6 0.000162443 0.000708349 -0.000077053 11 1 -0.000014780 -0.000023099 -0.000028445 12 1 0.000022415 -0.000037171 0.000034887 13 1 -0.000071715 0.000046056 0.000040820 14 17 -0.007164705 -0.012880717 0.004418936 ------------------------------------------------------------------- Cartesian Forces: Max 0.012880717 RMS 0.003162586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015387408 RMS 0.001926868 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 35 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00418 0.00420 0.02192 0.05155 Eigenvalues --- 0.05177 0.05212 0.06131 0.06148 0.06150 Eigenvalues --- 0.08367 0.08386 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16041 Eigenvalues --- 0.16820 0.23489 0.23550 0.29748 0.29766 Eigenvalues --- 0.31371 0.34017 0.34059 0.34279 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80446888D-05 EMin= 3.60672323D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00253660 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79931 -0.00036 0.00000 -0.00144 -0.00144 2.79787 R2 2.79947 -0.00036 0.00000 -0.00142 -0.00142 2.79804 R3 2.79954 -0.00036 0.00000 -0.00141 -0.00141 2.79813 R4 5.36682 -0.01539 0.00000 0.00000 0.00000 5.36682 R5 2.06127 0.00003 0.00000 -0.00002 -0.00002 2.06125 R6 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06121 R7 2.08801 -0.00001 0.00000 0.00030 0.00030 2.08831 R8 2.06121 0.00003 0.00000 -0.00002 -0.00002 2.06119 R9 2.08777 -0.00001 0.00000 0.00029 0.00029 2.08805 R10 2.06122 0.00003 0.00000 -0.00002 -0.00002 2.06120 R11 2.06123 0.00003 0.00000 -0.00002 -0.00002 2.06121 R12 2.06120 0.00003 0.00000 -0.00003 -0.00003 2.06117 R13 2.08790 -0.00001 0.00000 0.00029 0.00029 2.08819 A1 2.07573 0.00003 0.00000 0.00138 0.00136 2.07708 A2 2.07563 0.00002 0.00000 0.00133 0.00131 2.07694 A3 1.67642 -0.00007 0.00000 -0.00346 -0.00346 1.67296 A4 2.07484 0.00003 0.00000 0.00124 0.00121 2.07605 A5 1.67555 -0.00008 0.00000 -0.00361 -0.00361 1.67195 A6 1.67604 -0.00009 0.00000 -0.00396 -0.00395 1.67208 A7 1.96318 0.00003 0.00000 0.00024 0.00024 1.96343 A8 1.96310 0.00005 0.00000 0.00042 0.00042 1.96352 A9 1.84364 -0.00016 0.00000 -0.00078 -0.00078 1.84286 A10 1.93833 0.00000 0.00000 0.00091 0.00091 1.93924 A11 1.87412 0.00004 0.00000 -0.00055 -0.00055 1.87357 A12 1.87443 0.00003 0.00000 -0.00043 -0.00043 1.87400 A13 1.96297 0.00003 0.00000 0.00030 0.00030 1.96327 A14 1.84410 -0.00016 0.00000 -0.00074 -0.00074 1.84336 A15 1.96343 0.00004 0.00000 0.00032 0.00032 1.96376 A16 1.87323 0.00004 0.00000 -0.00042 -0.00042 1.87282 A17 1.93846 0.00000 0.00000 0.00088 0.00088 1.93935 A18 1.87456 0.00003 0.00000 -0.00053 -0.00053 1.87403 A19 1.96287 0.00003 0.00000 0.00016 0.00016 1.96303 A20 1.96338 0.00004 0.00000 0.00042 0.00042 1.96379 A21 1.84423 -0.00016 0.00000 -0.00068 -0.00068 1.84355 A22 1.93814 0.00000 0.00000 0.00083 0.00083 1.93897 A23 1.87418 0.00004 0.00000 -0.00059 -0.00059 1.87360 A24 1.87402 0.00004 0.00000 -0.00031 -0.00031 1.87371 D1 -2.85425 0.00010 0.00000 0.00641 0.00641 -2.84784 D2 -0.64983 0.00017 0.00000 0.00819 0.00819 -0.64164 D3 1.38972 0.00013 0.00000 0.00742 0.00742 1.39713 D4 0.64730 -0.00017 0.00000 -0.00584 -0.00584 0.64147 D5 2.85172 -0.00010 0.00000 -0.00406 -0.00406 2.84766 D6 -1.39192 -0.00013 0.00000 -0.00483 -0.00483 -1.39675 D7 -1.10374 -0.00003 0.00000 0.00049 0.00049 -1.10325 D8 1.10067 0.00004 0.00000 0.00227 0.00227 1.10295 D9 3.14022 0.00001 0.00000 0.00150 0.00150 -3.14146 D10 2.85048 -0.00010 0.00000 -0.00529 -0.00529 2.84519 D11 -1.39438 -0.00013 0.00000 -0.00608 -0.00608 -1.40046 D12 0.64578 -0.00016 0.00000 -0.00699 -0.00699 0.63878 D13 -0.65090 0.00017 0.00000 0.00697 0.00697 -0.64393 D14 1.38742 0.00013 0.00000 0.00618 0.00618 1.39360 D15 -2.85561 0.00010 0.00000 0.00527 0.00527 -2.85034 D16 1.09947 0.00002 0.00000 0.00054 0.00054 1.10001 D17 3.13780 -0.00001 0.00000 -0.00025 -0.00025 3.13755 D18 -1.10523 -0.00005 0.00000 -0.00116 -0.00116 -1.10639 D19 -2.85032 0.00010 0.00000 0.00657 0.00657 -2.84375 D20 -0.64619 0.00016 0.00000 0.00817 0.00817 -0.63802 D21 1.39337 0.00013 0.00000 0.00760 0.00760 1.40098 D22 0.65105 -0.00017 0.00000 -0.00570 -0.00570 0.64535 D23 2.85518 -0.00010 0.00000 -0.00410 -0.00410 2.85108 D24 -1.38845 -0.00013 0.00000 -0.00467 -0.00467 -1.39311 D25 -1.09905 -0.00003 0.00000 0.00053 0.00053 -1.09852 D26 1.10508 0.00004 0.00000 0.00213 0.00213 1.10721 D27 -3.13854 0.00001 0.00000 0.00156 0.00156 -3.13698 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008979 0.001800 NO RMS Displacement 0.002537 0.001200 NO Predicted change in Energy=-9.028664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156678 -0.280413 0.096568 2 6 0 -0.021069 -0.037529 1.550769 3 1 0 1.020104 -0.018104 1.875347 4 1 0 -0.550550 0.859134 1.875384 5 1 0 -0.503412 -0.901720 2.042433 6 6 0 -1.443249 0.031524 -0.566596 7 1 0 -1.347916 0.099463 -1.651030 8 1 0 -2.105984 -0.825152 -0.347952 9 1 0 -1.918587 0.923826 -0.157244 10 6 0 0.783963 -1.212165 -0.566397 11 1 0 0.792813 -1.094292 -1.650720 12 1 0 1.792752 -1.149253 -0.156432 13 1 0 0.402127 -2.225916 -0.348249 14 17 0 1.169527 2.094890 -0.718736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480568 0.000000 3 H 2.148877 1.090765 0.000000 4 H 2.148927 1.090747 1.799028 0.000000 5 H 2.071868 1.105086 1.769123 1.769389 0.000000 6 C 1.480661 2.551588 3.468956 2.728575 2.925965 7 H 2.148826 3.468545 4.249314 3.694386 3.918829 8 H 2.072229 2.927860 3.920052 3.193653 2.878895 9 H 2.149171 2.728019 3.695208 2.450977 3.189658 10 C 1.480706 2.551517 2.728306 3.468934 2.925697 11 H 2.148709 3.468240 3.693642 4.248989 3.918758 12 H 2.149226 2.727712 2.450430 3.694991 3.188832 13 H 2.072464 2.928208 3.193854 3.920417 2.879037 14 Cl 2.840000 3.333974 3.349080 3.348912 4.404821 6 7 8 9 10 6 C 0.000000 7 H 1.090734 0.000000 8 H 1.104951 1.768500 0.000000 9 H 1.090742 1.799066 1.769296 0.000000 10 C 2.550929 2.727949 2.923917 3.468954 0.000000 11 H 2.728143 2.451076 3.189462 3.695263 1.090747 12 H 3.469031 3.695526 3.916870 4.251082 1.090727 13 H 2.923888 3.188616 2.872762 3.917023 1.105023 14 Cl 3.332750 3.344909 4.403759 3.350091 3.332939 11 12 13 14 11 H 0.000000 12 H 1.798832 0.000000 13 H 1.769078 1.769134 0.000000 14 Cl 3.343858 3.350978 4.404035 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4342822 1.9940421 1.9937490 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 216.2827022627 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.156678 -0.280413 0.096568 2 C 2 1.9255 1.100 -0.021069 -0.037529 1.550769 3 H 3 1.4430 1.100 1.020104 -0.018104 1.875347 4 H 4 1.4430 1.100 -0.550550 0.859134 1.875384 5 H 5 1.4430 1.100 -0.503412 -0.901720 2.042433 6 C 6 1.9255 1.100 -1.443249 0.031524 -0.566596 7 H 7 1.4430 1.100 -1.347916 0.099463 -1.651030 8 H 8 1.4430 1.100 -2.105984 -0.825152 -0.347952 9 H 9 1.4430 1.100 -1.918587 0.923826 -0.157244 10 C 10 1.9255 1.100 0.783963 -1.212165 -0.566397 11 H 11 1.4430 1.100 0.792813 -1.094292 -1.650720 12 H 12 1.4430 1.100 1.792752 -1.149253 -0.156432 13 H 13 1.4430 1.100 0.402127 -2.225916 -0.348249 14 Cl 14 1.9735 1.100 1.169527 2.094890 -0.718736 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.01D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001704 -0.003380 0.000949 Rot= 1.000000 0.000089 -0.000023 0.000061 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4248300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1170. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 883 630. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1170. Iteration 1 A^-1*A deviation from orthogonality is 7.90D-13 for 796 668. Error on total polarization charges = 0.00936 SCF Done: E(RB3LYP) = -618.028780756 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007016546 0.012585374 -0.004314794 2 6 -0.000009609 -0.000003614 0.000004879 3 1 -0.000007645 -0.000011252 0.000007538 4 1 -0.000005093 -0.000005127 0.000002247 5 1 -0.000008181 -0.000006077 -0.000004198 6 6 0.000003423 0.000015127 -0.000006045 7 1 0.000011038 0.000009630 -0.000004273 8 1 0.000001076 0.000006509 -0.000015141 9 1 0.000004621 0.000007439 -0.000005512 10 6 0.000002091 -0.000005060 -0.000006072 11 1 0.000008850 0.000004558 0.000001517 12 1 -0.000001438 -0.000005035 0.000007406 13 1 -0.000000444 0.000001187 -0.000001079 14 17 -0.007015235 -0.012593658 0.004333527 ------------------------------------------------------------------- Cartesian Forces: Max 0.012593658 RMS 0.003283566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015052998 RMS 0.001881626 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 35 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.09D-06 DEPred=-9.03D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3714D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00417 0.00420 0.02171 0.05150 Eigenvalues --- 0.05171 0.05208 0.06136 0.06153 0.06156 Eigenvalues --- 0.08382 0.08403 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16825 0.23576 0.23639 0.29748 0.29767 Eigenvalues --- 0.31443 0.34017 0.34059 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34507 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.60911256D-03 Quartic linear search produced a step of 0.00736. Iteration 1 RMS(Cart)= 0.00010644 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79787 0.00000 -0.00001 0.00002 0.00001 2.79788 R2 2.79804 0.00000 -0.00001 0.00001 0.00000 2.79805 R3 2.79813 0.00001 -0.00001 0.00003 0.00002 2.79815 R4 5.36682 -0.01505 0.00000 0.00000 0.00000 5.36682 R5 2.06125 0.00000 -0.00000 0.00000 0.00000 2.06125 R6 2.06121 -0.00000 -0.00000 -0.00000 -0.00000 2.06121 R7 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08831 R8 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R9 2.08805 0.00000 0.00000 0.00000 0.00000 2.08806 R10 2.06120 0.00000 -0.00000 0.00000 0.00000 2.06121 R11 2.06121 0.00000 -0.00000 0.00000 0.00000 2.06122 R12 2.06117 0.00000 -0.00000 0.00000 0.00000 2.06118 R13 2.08819 -0.00000 0.00000 -0.00001 -0.00000 2.08819 A1 2.07708 0.00000 0.00001 0.00002 0.00003 2.07711 A2 2.07694 -0.00001 0.00001 -0.00002 -0.00001 2.07692 A3 1.67296 0.00000 -0.00003 0.00004 0.00001 1.67298 A4 2.07605 0.00000 0.00001 0.00001 0.00002 2.07607 A5 1.67195 -0.00000 -0.00003 -0.00001 -0.00003 1.67192 A6 1.67208 -0.00000 -0.00003 -0.00005 -0.00008 1.67200 A7 1.96343 -0.00000 0.00000 -0.00001 -0.00001 1.96341 A8 1.96352 0.00000 0.00000 0.00001 0.00001 1.96353 A9 1.84286 0.00000 -0.00001 0.00001 0.00001 1.84287 A10 1.93924 -0.00000 0.00001 -0.00000 0.00001 1.93924 A11 1.87357 -0.00000 -0.00000 -0.00003 -0.00003 1.87354 A12 1.87400 0.00000 -0.00000 0.00002 0.00001 1.87401 A13 1.96327 -0.00000 0.00000 -0.00002 -0.00002 1.96325 A14 1.84336 0.00000 -0.00001 0.00001 0.00001 1.84337 A15 1.96376 0.00000 0.00000 0.00001 0.00002 1.96377 A16 1.87282 -0.00000 -0.00000 -0.00002 -0.00002 1.87279 A17 1.93935 0.00000 0.00001 -0.00000 0.00001 1.93935 A18 1.87403 0.00000 -0.00000 0.00002 0.00001 1.87404 A19 1.96303 0.00000 0.00000 0.00001 0.00001 1.96304 A20 1.96379 -0.00000 0.00000 -0.00003 -0.00003 1.96377 A21 1.84355 0.00000 -0.00000 0.00003 0.00002 1.84357 A22 1.93897 -0.00000 0.00001 -0.00002 -0.00001 1.93896 A23 1.87360 0.00000 -0.00000 0.00004 0.00003 1.87363 A24 1.87371 -0.00000 -0.00000 -0.00002 -0.00002 1.87369 D1 -2.84784 0.00000 0.00005 0.00013 0.00017 -2.84766 D2 -0.64164 0.00000 0.00006 0.00012 0.00018 -0.64146 D3 1.39713 0.00000 0.00005 0.00016 0.00021 1.39735 D4 0.64147 -0.00000 -0.00004 0.00010 0.00006 0.64152 D5 2.84766 -0.00000 -0.00003 0.00009 0.00007 2.84772 D6 -1.39675 -0.00000 -0.00004 0.00013 0.00009 -1.39665 D7 -1.10325 0.00000 0.00000 0.00014 0.00015 -1.10310 D8 1.10295 0.00000 0.00002 0.00014 0.00016 1.10310 D9 -3.14146 0.00000 0.00001 0.00017 0.00018 -3.14128 D10 2.84519 0.00000 -0.00004 -0.00014 -0.00018 2.84501 D11 -1.40046 -0.00000 -0.00004 -0.00017 -0.00022 -1.40068 D12 0.63878 0.00000 -0.00005 -0.00014 -0.00019 0.63860 D13 -0.64393 0.00000 0.00005 -0.00012 -0.00007 -0.64400 D14 1.39360 0.00000 0.00005 -0.00015 -0.00010 1.39349 D15 -2.85034 0.00000 0.00004 -0.00012 -0.00008 -2.85042 D16 1.10001 -0.00000 0.00000 -0.00019 -0.00018 1.09983 D17 3.13755 -0.00000 -0.00000 -0.00021 -0.00022 3.13733 D18 -1.10639 -0.00000 -0.00001 -0.00018 -0.00019 -1.10658 D19 -2.84375 0.00000 0.00005 -0.00009 -0.00004 -2.84379 D20 -0.63802 0.00000 0.00006 -0.00013 -0.00007 -0.63808 D21 1.40098 -0.00000 0.00006 -0.00015 -0.00010 1.40088 D22 0.64535 -0.00000 -0.00004 -0.00012 -0.00016 0.64519 D23 2.85108 -0.00000 -0.00003 -0.00016 -0.00019 2.85089 D24 -1.39311 -0.00000 -0.00003 -0.00018 -0.00022 -1.39333 D25 -1.09852 0.00000 0.00000 -0.00008 -0.00008 -1.09860 D26 1.10721 0.00000 0.00002 -0.00012 -0.00010 1.10710 D27 -3.13698 -0.00000 0.00001 -0.00014 -0.00013 -3.13712 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-3.101164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4806 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4807 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4807 -DE/DX = 0.0 ! ! R4 R(1,14) 2.84 -DE/DX = -0.0151 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1051 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.105 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0081 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9997 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.8538 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.9488 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.7957 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.8032 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.496 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5013 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5882 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.1101 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3475 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3722 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.487 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.6168 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5149 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3045 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.1164 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.374 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4732 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5171 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.6276 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0948 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3493 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3556 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.169 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.7635 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.0499 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.7534 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.1588 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.0277 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2113 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.1941 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.9924 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.0176 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.2405 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.5997 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.8946 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.8473 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.3125 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 63.0262 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7681 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3917 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.9348 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.5557 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.2701 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.9757 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.3548 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.8194 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9407 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.4384 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157662 -0.282114 0.097163 2 6 0 -0.022014 -0.039209 1.551362 3 1 0 1.019175 -0.019691 1.875885 4 1 0 -0.551565 0.857400 1.876010 5 1 0 -0.504222 -0.903456 2.043057 6 6 0 -1.444202 0.029899 -0.566032 7 1 0 -1.348791 0.097972 -1.650449 8 1 0 -2.106937 -0.826824 -0.347565 9 1 0 -1.919585 0.922141 -0.156600 10 6 0 0.783007 -1.213851 -0.565809 11 1 0 0.791810 -1.096036 -1.650140 12 1 0 1.791809 -1.150824 -0.155893 13 1 0 0.401290 -2.227622 -0.347560 14 17 0 1.181729 2.116509 -0.726282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480573 0.000000 3 H 2.148875 1.090767 0.000000 4 H 2.148941 1.090747 1.799031 0.000000 5 H 2.071877 1.105085 1.769103 1.769396 0.000000 6 C 1.480663 2.551617 3.468955 2.728576 2.926100 7 H 2.148814 3.468536 4.249251 3.694349 3.918946 8 H 2.072237 2.927996 3.920175 3.193756 2.879173 9 H 2.149185 2.728021 3.695180 2.450953 3.189757 10 C 1.480717 2.551520 2.728307 3.468954 2.925660 11 H 2.148728 3.468257 3.693652 4.249035 3.918736 12 H 2.149216 2.727702 2.450417 3.694995 3.188782 13 H 2.072489 2.928181 3.193814 3.920403 2.878962 14 Cl 2.868000 3.359134 3.370616 3.370695 4.430786 6 7 8 9 10 6 C 0.000000 7 H 1.090732 0.000000 8 H 1.104952 1.768485 0.000000 9 H 1.090743 1.799068 1.769307 0.000000 10 C 2.550955 2.727982 2.923901 3.468993 0.000000 11 H 2.728143 2.451086 3.189344 3.695316 1.090748 12 H 3.469018 3.695477 3.916878 4.251073 1.090727 13 H 2.924033 3.188838 2.872880 3.917133 1.105021 14 Cl 3.357847 3.366320 4.429668 3.371824 3.357981 11 12 13 14 11 H 0.000000 12 H 1.798826 0.000000 13 H 1.769098 1.769117 0.000000 14 Cl 3.365412 3.372389 4.429898 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4342164 1.9659459 1.9656637 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.5944577655 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.157662 -0.282114 0.097163 2 C 2 1.9255 1.100 -0.022014 -0.039209 1.551362 3 H 3 1.4430 1.100 1.019175 -0.019691 1.875885 4 H 4 1.4430 1.100 -0.551565 0.857400 1.876010 5 H 5 1.4430 1.100 -0.504222 -0.903456 2.043057 6 C 6 1.9255 1.100 -1.444202 0.029899 -0.566032 7 H 7 1.4430 1.100 -1.348791 0.097972 -1.650449 8 H 8 1.4430 1.100 -2.106937 -0.826824 -0.347565 9 H 9 1.4430 1.100 -1.919585 0.922141 -0.156600 10 C 10 1.9255 1.100 0.783007 -1.213851 -0.565809 11 H 11 1.4430 1.100 0.791810 -1.096036 -1.650140 12 H 12 1.4430 1.100 1.791809 -1.150824 -0.155893 13 H 13 1.4430 1.100 0.401290 -2.227622 -0.347560 14 Cl 14 1.9735 1.100 1.181729 2.116509 -0.726282 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006629 0.011830 -0.004099 Rot= 1.000000 0.000012 -0.000002 0.000015 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4276908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1188. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 669 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1188. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-12 for 781 669. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -618.027986938 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006116128 0.010973043 -0.003761339 2 6 0.000268682 0.000498723 -0.000408179 3 1 0.000017858 -0.000044962 0.000027304 4 1 -0.000051006 -0.000010586 0.000030050 5 1 -0.000026114 -0.000035185 -0.000090461 6 6 0.000513046 0.000507820 -0.000089982 7 1 0.000003791 -0.000014620 -0.000040652 8 1 0.000074224 -0.000024614 0.000028924 9 1 -0.000042273 0.000001326 0.000026616 10 6 0.000146361 0.000670056 -0.000071961 11 1 -0.000014237 -0.000025299 -0.000027867 12 1 0.000023806 -0.000031781 0.000034479 13 1 -0.000067414 0.000044871 0.000041664 14 17 -0.006962852 -0.012508792 0.004301402 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508792 RMS 0.003074274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014948333 RMS 0.001871814 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 36 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00417 0.00420 0.02171 0.05150 Eigenvalues --- 0.05171 0.05208 0.06135 0.06153 0.06156 Eigenvalues --- 0.08382 0.08403 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16825 0.23577 0.23640 0.29748 0.29767 Eigenvalues --- 0.31443 0.34017 0.34059 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34507 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67311252D-05 EMin= 3.60910509D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243531 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79788 -0.00035 0.00000 -0.00138 -0.00138 2.79650 R2 2.79805 -0.00035 0.00000 -0.00137 -0.00137 2.79668 R3 2.79815 -0.00035 0.00000 -0.00133 -0.00133 2.79682 R4 5.41973 -0.01495 0.00000 0.00000 -0.00000 5.41973 R5 2.06125 0.00003 0.00000 -0.00001 -0.00001 2.06124 R6 2.06121 0.00003 0.00000 -0.00003 -0.00003 2.06118 R7 2.08831 -0.00001 0.00000 0.00028 0.00028 2.08859 R8 2.06119 0.00003 0.00000 -0.00001 -0.00001 2.06117 R9 2.08806 -0.00001 0.00000 0.00028 0.00028 2.08834 R10 2.06121 0.00003 0.00000 -0.00002 -0.00002 2.06119 R11 2.06122 0.00003 0.00000 -0.00001 -0.00001 2.06120 R12 2.06118 0.00003 0.00000 -0.00002 -0.00002 2.06116 R13 2.08819 -0.00001 0.00000 0.00027 0.00027 2.08846 A1 2.07711 0.00004 0.00000 0.00134 0.00132 2.07843 A2 2.07692 0.00001 0.00000 0.00118 0.00116 2.07808 A3 1.67298 -0.00007 0.00000 -0.00332 -0.00332 1.66966 A4 2.07607 0.00002 0.00000 0.00116 0.00114 2.07720 A5 1.67192 -0.00008 0.00000 -0.00351 -0.00350 1.66841 A6 1.67200 -0.00008 0.00000 -0.00380 -0.00380 1.66820 A7 1.96341 0.00003 0.00000 0.00019 0.00019 1.96361 A8 1.96353 0.00005 0.00000 0.00043 0.00043 1.96396 A9 1.84287 -0.00016 0.00000 -0.00073 -0.00073 1.84214 A10 1.93924 0.00001 0.00000 0.00088 0.00088 1.94012 A11 1.87354 0.00004 0.00000 -0.00056 -0.00056 1.87298 A12 1.87401 0.00003 0.00000 -0.00041 -0.00041 1.87361 A13 1.96325 0.00003 0.00000 0.00025 0.00025 1.96350 A14 1.84337 -0.00016 0.00000 -0.00071 -0.00071 1.84266 A15 1.96377 0.00005 0.00000 0.00036 0.00036 1.96413 A16 1.87279 0.00004 0.00000 -0.00043 -0.00043 1.87237 A17 1.93935 0.00000 0.00000 0.00086 0.00085 1.94021 A18 1.87404 0.00003 0.00000 -0.00051 -0.00051 1.87353 A19 1.96304 0.00003 0.00000 0.00019 0.00018 1.96323 A20 1.96377 0.00004 0.00000 0.00033 0.00033 1.96410 A21 1.84357 -0.00015 0.00000 -0.00061 -0.00061 1.84296 A22 1.93896 0.00000 0.00000 0.00079 0.00079 1.93974 A23 1.87363 0.00004 0.00000 -0.00053 -0.00053 1.87310 A24 1.87369 0.00004 0.00000 -0.00032 -0.00032 1.87336 D1 -2.84766 0.00009 0.00000 0.00635 0.00635 -2.84131 D2 -0.64146 0.00016 0.00000 0.00806 0.00806 -0.63340 D3 1.39735 0.00013 0.00000 0.00736 0.00736 1.40471 D4 0.64152 -0.00016 0.00000 -0.00549 -0.00549 0.63603 D5 2.84772 -0.00009 0.00000 -0.00378 -0.00378 2.84395 D6 -1.39665 -0.00012 0.00000 -0.00448 -0.00448 -1.40113 D7 -1.10310 -0.00003 0.00000 0.00062 0.00062 -1.10248 D8 1.10310 0.00004 0.00000 0.00233 0.00233 1.10543 D9 -3.14128 0.00001 0.00000 0.00163 0.00163 -3.13965 D10 2.84501 -0.00009 0.00000 -0.00582 -0.00582 2.83919 D11 -1.40068 -0.00013 0.00000 -0.00663 -0.00663 -1.40730 D12 0.63860 -0.00016 0.00000 -0.00748 -0.00748 0.63112 D13 -0.64400 0.00016 0.00000 0.00602 0.00602 -0.63798 D14 1.39349 0.00012 0.00000 0.00521 0.00521 1.39871 D15 -2.85042 0.00009 0.00000 0.00436 0.00436 -2.84606 D16 1.09983 0.00002 0.00000 -0.00019 -0.00019 1.09964 D17 3.13733 -0.00001 0.00000 -0.00100 -0.00100 3.13633 D18 -1.10658 -0.00004 0.00000 -0.00186 -0.00186 -1.10844 D19 -2.84379 0.00009 0.00000 0.00568 0.00569 -2.83810 D20 -0.63808 0.00016 0.00000 0.00718 0.00718 -0.63091 D21 1.40088 0.00013 0.00000 0.00659 0.00659 1.40747 D22 0.64519 -0.00016 0.00000 -0.00618 -0.00618 0.63900 D23 2.85089 -0.00010 0.00000 -0.00469 -0.00469 2.84620 D24 -1.39333 -0.00013 0.00000 -0.00528 -0.00528 -1.39861 D25 -1.09860 -0.00003 0.00000 -0.00014 -0.00014 -1.09874 D26 1.10710 0.00003 0.00000 0.00135 0.00135 1.10845 D27 -3.13712 0.00000 0.00000 0.00076 0.00076 -3.13635 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.008835 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-8.370860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160065 -0.286186 0.098692 2 6 0 -0.021900 -0.038842 1.551162 3 1 0 1.019810 -0.017948 1.873912 4 1 0 -0.552411 0.857573 1.874724 5 1 0 -0.502227 -0.902665 2.045772 6 6 0 -1.443902 0.030222 -0.566042 7 1 0 -1.346732 0.099065 -1.650248 8 1 0 -2.108864 -0.825520 -0.349765 9 1 0 -1.918346 0.922541 -0.155709 10 6 0 0.782860 -1.213554 -0.565625 11 1 0 0.791395 -1.093979 -1.649760 12 1 0 1.791256 -1.149586 -0.154884 13 1 0 0.403048 -2.228661 -0.349538 14 17 0 1.179918 2.111834 -0.725546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479843 0.000000 3 H 2.148363 1.090764 0.000000 4 H 2.148583 1.090731 1.799561 0.000000 5 H 2.070807 1.105235 1.768858 1.769241 0.000000 6 C 1.479940 2.551355 3.467791 2.727014 2.928926 7 H 2.148346 3.467452 4.246636 3.692114 3.921379 8 H 2.071186 2.930495 3.922437 3.194323 2.885451 9 H 2.148789 2.726568 3.692783 2.447991 3.191127 10 C 1.480013 2.551152 2.727080 3.468115 2.927029 11 H 2.148230 3.467083 3.691379 4.246923 3.920079 12 H 2.148817 2.726148 2.447805 3.693342 3.188091 13 H 2.071525 2.930622 3.195525 3.922383 2.883626 14 Cl 2.868000 3.354575 3.364341 3.366830 4.426853 6 7 8 9 10 6 C 0.000000 7 H 1.090726 0.000000 8 H 1.105100 1.768321 0.000000 9 H 1.090735 1.799583 1.769087 0.000000 10 C 2.550578 2.726635 2.925617 3.468061 0.000000 11 H 2.726687 2.448457 3.189602 3.693404 1.090742 12 H 3.468032 3.693537 3.918410 4.249101 1.090717 13 H 2.925859 3.189340 2.877240 3.918739 1.105167 14 Cl 3.353055 3.360100 4.425533 3.367250 3.352826 11 12 13 14 11 H 0.000000 12 H 1.799296 0.000000 13 H 1.768868 1.769015 0.000000 14 Cl 3.358922 3.366936 4.425473 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4350633 1.9704353 1.9701121 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.7209804985 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.160065 -0.286186 0.098692 2 C 2 1.9255 1.100 -0.021900 -0.038842 1.551162 3 H 3 1.4430 1.100 1.019810 -0.017948 1.873912 4 H 4 1.4430 1.100 -0.552411 0.857573 1.874724 5 H 5 1.4430 1.100 -0.502227 -0.902665 2.045772 6 C 6 1.9255 1.100 -1.443902 0.030222 -0.566042 7 H 7 1.4430 1.100 -1.346732 0.099065 -1.650248 8 H 8 1.4430 1.100 -2.108864 -0.825520 -0.349765 9 H 9 1.4430 1.100 -1.918346 0.922541 -0.155709 10 C 10 1.9255 1.100 0.782860 -1.213554 -0.565625 11 H 11 1.4430 1.100 0.791395 -1.093979 -1.649760 12 H 12 1.4430 1.100 1.791256 -1.149586 -0.154884 13 H 13 1.4430 1.100 0.403048 -2.228661 -0.349538 14 Cl 14 1.9735 1.100 1.179918 2.111834 -0.725546 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.02D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001633 -0.003275 0.000905 Rot= 1.000000 0.000093 -0.000017 0.000085 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4269747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 872 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 6.34D-13 for 780 669. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -618.027995374 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006824038 0.012232799 -0.004202435 2 6 -0.000005961 -0.000001753 0.000005686 3 1 -0.000008502 -0.000011563 0.000008067 4 1 -0.000004702 -0.000005216 0.000001752 5 1 -0.000010859 -0.000005833 -0.000005463 6 6 0.000004819 0.000023430 -0.000000920 7 1 0.000012721 0.000010327 -0.000005909 8 1 0.000003014 0.000003762 -0.000018454 9 1 0.000005281 0.000007292 -0.000007086 10 6 -0.000002395 -0.000009290 -0.000010512 11 1 0.000009170 0.000002921 0.000003311 12 1 -0.000000886 -0.000005327 0.000007978 13 1 0.000000214 0.000002129 0.000002115 14 17 -0.006825952 -0.012243678 0.004221872 ------------------------------------------------------------------- Cartesian Forces: Max 0.012243678 RMS 0.003192988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014639842 RMS 0.001829982 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 36 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.44D-06 DEPred=-8.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0738D-02 Trust test= 1.01D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00417 0.00420 0.02150 0.05144 Eigenvalues --- 0.05165 0.05204 0.06140 0.06159 0.06161 Eigenvalues --- 0.08396 0.08419 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16819 0.23659 0.23723 0.29746 0.29769 Eigenvalues --- 0.31508 0.34018 0.34060 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51261399D-08 EMin= 3.61449554D-03 Quartic linear search produced a step of 0.00865. Iteration 1 RMS(Cart)= 0.00024600 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79650 0.00000 -0.00001 0.00002 0.00001 2.79651 R2 2.79668 -0.00000 -0.00001 0.00000 -0.00001 2.79667 R3 2.79682 0.00001 -0.00001 0.00003 0.00002 2.79684 R4 5.41973 -0.01464 -0.00000 0.00000 0.00000 5.41973 R5 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06125 R6 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R7 2.08859 -0.00000 0.00000 -0.00000 -0.00000 2.08859 R8 2.06117 0.00000 -0.00000 0.00000 0.00000 2.06117 R9 2.08834 0.00000 0.00000 0.00001 0.00001 2.08834 R10 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R11 2.06120 -0.00000 -0.00000 -0.00000 -0.00000 2.06120 R12 2.06116 0.00000 -0.00000 0.00000 0.00000 2.06116 R13 2.08846 -0.00000 0.00000 -0.00001 -0.00001 2.08846 A1 2.07843 0.00001 0.00001 0.00003 0.00004 2.07847 A2 2.07808 -0.00001 0.00001 -0.00003 -0.00002 2.07806 A3 1.66966 0.00000 -0.00003 0.00002 -0.00001 1.66965 A4 2.07720 0.00000 0.00001 0.00001 0.00002 2.07722 A5 1.66841 -0.00000 -0.00003 -0.00002 -0.00005 1.66836 A6 1.66820 -0.00000 -0.00003 -0.00001 -0.00004 1.66816 A7 1.96361 0.00000 0.00000 -0.00001 -0.00000 1.96360 A8 1.96396 0.00000 0.00000 0.00001 0.00001 1.96397 A9 1.84214 -0.00000 -0.00001 0.00001 0.00000 1.84215 A10 1.94012 -0.00000 0.00001 -0.00000 0.00001 1.94013 A11 1.87298 -0.00000 -0.00000 -0.00002 -0.00002 1.87296 A12 1.87361 0.00000 -0.00000 0.00001 0.00001 1.87361 A13 1.96350 -0.00000 0.00000 -0.00004 -0.00004 1.96347 A14 1.84266 -0.00000 -0.00001 0.00000 -0.00000 1.84266 A15 1.96413 0.00000 0.00000 0.00003 0.00004 1.96417 A16 1.87237 -0.00000 -0.00000 -0.00004 -0.00004 1.87232 A17 1.94021 -0.00000 0.00001 0.00000 0.00001 1.94022 A18 1.87353 0.00000 -0.00000 0.00004 0.00004 1.87357 A19 1.96323 0.00000 0.00000 0.00003 0.00003 1.96325 A20 1.96410 -0.00000 0.00000 -0.00004 -0.00004 1.96406 A21 1.84296 0.00000 -0.00001 0.00003 0.00002 1.84298 A22 1.93974 -0.00000 0.00001 -0.00002 -0.00001 1.93973 A23 1.87310 0.00000 -0.00000 0.00005 0.00004 1.87315 A24 1.87336 -0.00000 -0.00000 -0.00004 -0.00004 1.87332 D1 -2.84131 0.00000 0.00005 0.00003 0.00008 -2.84123 D2 -0.63340 0.00000 0.00007 0.00003 0.00009 -0.63330 D3 1.40471 0.00000 0.00006 0.00005 0.00011 1.40482 D4 0.63603 -0.00000 -0.00005 0.00001 -0.00003 0.63600 D5 2.84395 -0.00000 -0.00003 0.00001 -0.00002 2.84392 D6 -1.40113 -0.00000 -0.00004 0.00003 -0.00001 -1.40114 D7 -1.10248 -0.00000 0.00001 0.00002 0.00002 -1.10246 D8 1.10543 -0.00000 0.00002 0.00001 0.00004 1.10547 D9 -3.13965 0.00000 0.00001 0.00004 0.00005 -3.13960 D10 2.83919 -0.00000 -0.00005 -0.00040 -0.00045 2.83875 D11 -1.40730 -0.00000 -0.00006 -0.00046 -0.00052 -1.40782 D12 0.63112 -0.00000 -0.00006 -0.00039 -0.00046 0.63066 D13 -0.63798 0.00000 0.00005 -0.00039 -0.00034 -0.63832 D14 1.39871 -0.00000 0.00005 -0.00046 -0.00041 1.39830 D15 -2.84606 0.00000 0.00004 -0.00039 -0.00035 -2.84641 D16 1.09964 -0.00000 -0.00000 -0.00041 -0.00041 1.09923 D17 3.13633 -0.00001 -0.00001 -0.00048 -0.00048 3.13584 D18 -1.10844 -0.00000 -0.00002 -0.00041 -0.00042 -1.10886 D19 -2.83810 0.00000 0.00005 -0.00037 -0.00032 -2.83842 D20 -0.63091 0.00000 0.00006 -0.00040 -0.00034 -0.63125 D21 1.40747 -0.00000 0.00006 -0.00046 -0.00040 1.40707 D22 0.63900 -0.00000 -0.00005 -0.00039 -0.00044 0.63856 D23 2.84620 -0.00000 -0.00004 -0.00042 -0.00046 2.84574 D24 -1.39861 -0.00001 -0.00005 -0.00047 -0.00052 -1.39913 D25 -1.09874 0.00000 -0.00000 -0.00036 -0.00036 -1.09910 D26 1.10845 0.00000 0.00001 -0.00039 -0.00038 1.10807 D27 -3.13635 -0.00000 0.00001 -0.00045 -0.00044 -3.13679 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-8.181200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4799 -DE/DX = 0.0 ! ! R3 R(1,10) 1.48 -DE/DX = 0.0 ! ! R4 R(1,14) 2.868 -DE/DX = -0.0146 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1052 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0854 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.0651 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.6644 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.015 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.5929 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.5808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5065 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5267 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.547 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.1609 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3137 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3497 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5004 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.5767 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5364 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2786 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.1657 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3455 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4845 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5346 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5939 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1391 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3209 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3357 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.7951 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.291 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.4838 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.442 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.9461 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.2791 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1675 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.3366 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.8886 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.6738 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.6325 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.1603 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.5536 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.1401 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.0671 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 63.0047 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.6984 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.5088 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.6112 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.1483 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.6421 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.6122 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.0752 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.1344 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9532 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5097 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.6998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161053 -0.287884 0.099284 2 6 0 -0.022838 -0.040518 1.551749 3 1 0 1.018885 -0.019646 1.874464 4 1 0 -0.553323 0.855907 1.875324 5 1 0 -0.503147 -0.904332 2.046391 6 6 0 -1.444841 0.028627 -0.565485 7 1 0 -1.347514 0.097851 -1.649653 8 1 0 -2.109718 -0.827299 -0.349646 9 1 0 -1.919460 0.920741 -0.154912 10 6 0 0.781877 -1.215267 -0.565032 11 1 0 0.790177 -1.095964 -1.649197 12 1 0 1.790348 -1.151004 -0.154515 13 1 0 0.402336 -2.230392 -0.348569 14 17 0 1.192111 2.133474 -0.733056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479847 0.000000 3 H 2.148364 1.090765 0.000000 4 H 2.148593 1.090730 1.799564 0.000000 5 H 2.070812 1.105234 1.768844 1.769244 0.000000 6 C 1.479936 2.551383 3.467799 2.727040 2.929010 7 H 2.148316 3.467404 4.246534 3.691998 3.921488 8 H 2.071183 2.930767 3.922642 3.194689 2.885827 9 H 2.148810 2.726515 3.692772 2.447936 3.191014 10 C 1.480025 2.551150 2.727054 3.468120 2.927029 11 H 2.148259 3.467134 3.691471 4.247004 3.920049 12 H 2.148803 2.726199 2.447832 3.693336 3.188253 13 H 2.071549 2.930448 3.195215 3.922272 2.883429 14 Cl 2.896000 3.379745 3.386014 3.388563 4.452807 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105104 1.768297 0.000000 9 H 1.090734 1.799589 1.769113 0.000000 10 C 2.550597 2.726717 2.925445 3.468133 0.000000 11 H 2.726617 2.448452 3.189107 3.693523 1.090741 12 H 3.467978 3.693407 3.918338 4.249094 1.090719 13 H 2.926137 3.189907 2.877340 3.918912 1.105163 14 Cl 3.378162 3.381362 4.451432 3.389225 3.377956 11 12 13 14 11 H 0.000000 12 H 1.799290 0.000000 13 H 1.768893 1.768986 0.000000 14 Cl 3.380848 3.388272 4.451392 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4350116 1.9427844 1.9424686 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.0412583491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.161053 -0.287884 0.099284 2 C 2 1.9255 1.100 -0.022838 -0.040518 1.551749 3 H 3 1.4430 1.100 1.018885 -0.019646 1.874464 4 H 4 1.4430 1.100 -0.553323 0.855907 1.875324 5 H 5 1.4430 1.100 -0.503147 -0.904332 2.046391 6 C 6 1.9255 1.100 -1.444841 0.028627 -0.565485 7 H 7 1.4430 1.100 -1.347514 0.097851 -1.649653 8 H 8 1.4430 1.100 -2.109718 -0.827299 -0.349646 9 H 9 1.4430 1.100 -1.919460 0.920741 -0.154912 10 C 10 1.9255 1.100 0.781877 -1.215267 -0.565032 11 H 11 1.4430 1.100 0.790177 -1.095964 -1.649197 12 H 12 1.4430 1.100 1.790348 -1.151004 -0.154515 13 H 13 1.4430 1.100 0.402336 -2.230392 -0.348569 14 Cl 14 1.9735 1.100 1.192111 2.133474 -0.733056 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.04D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006622 0.011840 -0.004088 Rot= 1.000000 0.000007 -0.000001 0.000014 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1171. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1181 1053. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1171. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-12 for 700 670. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -618.027224121 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005955181 0.010672939 -0.003664932 2 6 0.000257141 0.000475641 -0.000395884 3 1 0.000018930 -0.000045237 0.000027153 4 1 -0.000049670 -0.000009983 0.000029712 5 1 -0.000027269 -0.000033208 -0.000087428 6 6 0.000497524 0.000494347 -0.000080836 7 1 0.000001174 -0.000016004 -0.000040963 8 1 0.000072899 -0.000024351 0.000023452 9 1 -0.000043288 -0.000000858 0.000024792 10 6 0.000130666 0.000635354 -0.000069707 11 1 -0.000012551 -0.000026403 -0.000027812 12 1 0.000023339 -0.000030909 0.000036777 13 1 -0.000063609 0.000043690 0.000042246 14 17 -0.006760466 -0.012135017 0.004183430 ------------------------------------------------------------------- Cartesian Forces: Max 0.012135017 RMS 0.002986810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014507342 RMS 0.001816500 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 37 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00417 0.00420 0.02150 0.05144 Eigenvalues --- 0.05165 0.05204 0.06140 0.06159 0.06161 Eigenvalues --- 0.08396 0.08419 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16819 0.23660 0.23724 0.29746 0.29769 Eigenvalues --- 0.31508 0.34018 0.34060 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34406 0.34511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52204479D-05 EMin= 3.61449141D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233475 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79651 -0.00033 0.00000 -0.00132 -0.00132 2.79519 R2 2.79667 -0.00033 0.00000 -0.00131 -0.00131 2.79536 R3 2.79684 -0.00033 0.00000 -0.00125 -0.00125 2.79559 R4 5.47265 -0.01451 0.00000 0.00000 0.00000 5.47265 R5 2.06125 0.00003 0.00000 0.00001 0.00001 2.06125 R6 2.06118 0.00003 0.00000 -0.00003 -0.00003 2.06115 R7 2.08859 -0.00001 0.00000 0.00027 0.00027 2.08886 R8 2.06117 0.00003 0.00000 -0.00001 -0.00001 2.06117 R9 2.08834 -0.00001 0.00000 0.00027 0.00027 2.08861 R10 2.06119 0.00003 0.00000 -0.00002 -0.00002 2.06117 R11 2.06120 0.00003 0.00000 -0.00001 -0.00001 2.06119 R12 2.06116 0.00003 0.00000 -0.00001 -0.00001 2.06115 R13 2.08846 -0.00001 0.00000 0.00025 0.00025 2.08871 A1 2.07847 0.00004 0.00000 0.00128 0.00126 2.07973 A2 2.07806 0.00001 0.00000 0.00103 0.00101 2.07907 A3 1.66965 -0.00007 0.00000 -0.00319 -0.00319 1.66646 A4 2.07722 0.00002 0.00000 0.00108 0.00106 2.07828 A5 1.66836 -0.00007 0.00000 -0.00336 -0.00336 1.66500 A6 1.66816 -0.00007 0.00000 -0.00358 -0.00358 1.66458 A7 1.96360 0.00003 0.00000 0.00018 0.00018 1.96378 A8 1.96397 0.00004 0.00000 0.00043 0.00043 1.96440 A9 1.84215 -0.00015 0.00000 -0.00070 -0.00070 1.84145 A10 1.94013 0.00001 0.00000 0.00085 0.00085 1.94098 A11 1.87296 0.00004 0.00000 -0.00055 -0.00055 1.87240 A12 1.87361 0.00003 0.00000 -0.00039 -0.00039 1.87322 A13 1.96347 0.00003 0.00000 0.00023 0.00023 1.96370 A14 1.84266 -0.00015 0.00000 -0.00071 -0.00071 1.84194 A15 1.96417 0.00005 0.00000 0.00042 0.00042 1.96459 A16 1.87232 0.00003 0.00000 -0.00050 -0.00050 1.87182 A17 1.94022 0.00000 0.00000 0.00084 0.00084 1.94106 A18 1.87357 0.00003 0.00000 -0.00046 -0.00046 1.87310 A19 1.96325 0.00004 0.00000 0.00024 0.00024 1.96350 A20 1.96406 0.00003 0.00000 0.00025 0.00025 1.96432 A21 1.84298 -0.00014 0.00000 -0.00057 -0.00057 1.84241 A22 1.93973 0.00000 0.00000 0.00075 0.00075 1.94048 A23 1.87315 0.00003 0.00000 -0.00045 -0.00045 1.87270 A24 1.87332 0.00003 0.00000 -0.00037 -0.00037 1.87295 D1 -2.84123 0.00009 0.00000 0.00598 0.00598 -2.83525 D2 -0.63330 0.00015 0.00000 0.00764 0.00764 -0.62566 D3 1.40482 0.00012 0.00000 0.00697 0.00697 1.41179 D4 0.63600 -0.00015 0.00000 -0.00534 -0.00534 0.63066 D5 2.84392 -0.00009 0.00000 -0.00368 -0.00368 2.84025 D6 -1.40114 -0.00012 0.00000 -0.00434 -0.00435 -1.40549 D7 -1.10246 -0.00003 0.00000 0.00047 0.00047 -1.10199 D8 1.10547 0.00004 0.00000 0.00213 0.00213 1.10760 D9 -3.13960 0.00000 0.00000 0.00146 0.00146 -3.13813 D10 2.83875 -0.00009 0.00000 -0.00610 -0.00610 2.83264 D11 -1.40782 -0.00012 0.00000 -0.00701 -0.00701 -1.41484 D12 0.63066 -0.00016 0.00000 -0.00778 -0.00778 0.62287 D13 -0.63832 0.00015 0.00000 0.00520 0.00520 -0.63312 D14 1.39830 0.00011 0.00000 0.00429 0.00429 1.40259 D15 -2.84641 0.00008 0.00000 0.00352 0.00352 -2.84289 D16 1.09923 0.00003 0.00000 -0.00069 -0.00069 1.09854 D17 3.13584 -0.00001 0.00000 -0.00160 -0.00160 3.13424 D18 -1.10886 -0.00004 0.00000 -0.00237 -0.00237 -1.11124 D19 -2.83842 0.00009 0.00000 0.00492 0.00492 -2.83350 D20 -0.63125 0.00015 0.00000 0.00635 0.00635 -0.62490 D21 1.40707 0.00012 0.00000 0.00568 0.00568 1.41275 D22 0.63856 -0.00015 0.00000 -0.00642 -0.00643 0.63214 D23 2.84574 -0.00010 0.00000 -0.00500 -0.00500 2.84074 D24 -1.39913 -0.00013 0.00000 -0.00566 -0.00566 -1.40479 D25 -1.09910 -0.00003 0.00000 -0.00066 -0.00066 -1.09976 D26 1.10807 0.00003 0.00000 0.00076 0.00076 1.10883 D27 -3.13679 -0.00000 0.00000 0.00010 0.00010 -3.13669 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-7.614710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163376 -0.291737 0.100731 2 6 0 -0.022713 -0.040162 1.551527 3 1 0 1.019519 -0.018149 1.872529 4 1 0 -0.553983 0.856141 1.874099 5 1 0 -0.501328 -0.903503 2.048944 6 6 0 -1.444543 0.029027 -0.565514 7 1 0 -1.345397 0.099496 -1.649434 8 1 0 -2.111328 -0.826267 -0.352347 9 1 0 -1.918602 0.920868 -0.153730 10 6 0 0.781658 -1.215028 -0.564824 11 1 0 0.789399 -1.094484 -1.648851 12 1 0 1.789837 -1.149505 -0.153799 13 1 0 0.404246 -2.231411 -0.349864 14 17 0 1.190450 2.129007 -0.732320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479150 0.000000 3 H 2.147874 1.090767 0.000000 4 H 2.148263 1.090716 1.800081 0.000000 5 H 2.069784 1.105375 1.768601 1.769093 0.000000 6 C 1.479243 2.551127 3.466682 2.725606 2.931665 7 H 2.147862 3.466287 4.243924 3.689734 3.923832 8 H 2.070150 2.933430 3.924963 3.195761 2.892104 9 H 2.148483 2.725046 3.690533 2.445090 3.191985 10 C 1.479365 2.550738 2.725764 3.467280 2.928291 11 H 2.147841 3.466056 3.689387 4.245091 3.921242 12 H 2.148393 2.724723 2.445274 3.691677 3.187794 13 H 2.070644 2.932431 3.196267 3.923926 2.887505 14 Cl 2.896000 3.375354 3.380050 3.384768 4.449006 6 7 8 9 10 6 C 0.000000 7 H 1.090723 0.000000 8 H 1.105247 1.768084 0.000000 9 H 1.090724 1.800097 1.768919 0.000000 10 C 2.550225 2.725567 2.926714 3.467342 0.000000 11 H 2.725140 2.446005 3.188586 3.691924 1.090736 12 H 3.466937 3.691424 3.919565 4.247230 1.090714 13 H 2.928157 3.191121 2.881414 3.920580 1.105297 14 Cl 3.373562 3.374986 4.447444 3.385345 3.373090 11 12 13 14 11 H 0.000000 12 H 1.799745 0.000000 13 H 1.768703 1.768848 0.000000 14 Cl 3.375169 3.382690 4.447205 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4358921 1.9469975 1.9466361 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 215.1612311914 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.163376 -0.291737 0.100731 2 C 2 1.9255 1.100 -0.022713 -0.040162 1.551527 3 H 3 1.4430 1.100 1.019519 -0.018149 1.872529 4 H 4 1.4430 1.100 -0.553983 0.856141 1.874099 5 H 5 1.4430 1.100 -0.501328 -0.903503 2.048944 6 C 6 1.9255 1.100 -1.444543 0.029027 -0.565514 7 H 7 1.4430 1.100 -1.345397 0.099496 -1.649434 8 H 8 1.4430 1.100 -2.111328 -0.826267 -0.352347 9 H 9 1.4430 1.100 -1.918602 0.920868 -0.153730 10 C 10 1.9255 1.100 0.781658 -1.215028 -0.564824 11 H 11 1.4430 1.100 0.789399 -1.094484 -1.648851 12 H 12 1.4430 1.100 1.789837 -1.149505 -0.153799 13 H 13 1.4430 1.100 0.404246 -2.231411 -0.349864 14 Cl 14 1.9735 1.100 1.190450 2.129007 -0.732320 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001558 -0.003101 0.000870 Rot= 1.000000 0.000086 -0.000013 0.000093 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1188. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 670 511. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1188. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-13 for 842 670. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -618.027231808 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006637584 0.011882205 -0.004091608 2 6 -0.000001372 -0.000000804 0.000004410 3 1 -0.000009518 -0.000011668 0.000008197 4 1 -0.000005065 -0.000005112 0.000001422 5 1 -0.000014588 -0.000004978 -0.000005292 6 6 0.000006177 0.000025872 0.000002257 7 1 0.000013805 0.000011251 -0.000007557 8 1 0.000003201 0.000003113 -0.000019684 9 1 0.000005762 0.000006369 -0.000007736 10 6 -0.000005584 -0.000008812 -0.000010515 11 1 0.000008709 0.000002453 0.000004137 12 1 -0.000000956 -0.000005853 0.000008633 13 1 -0.000001281 0.000001150 0.000002781 14 17 -0.006636875 -0.011895185 0.004110553 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895185 RMS 0.003103103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014228126 RMS 0.001778518 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 37 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.69D-06 DEPred=-7.61D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7571D-02 Trust test= 1.01D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00416 0.00420 0.02133 0.05138 Eigenvalues --- 0.05160 0.05199 0.06144 0.06164 0.06165 Eigenvalues --- 0.08409 0.08433 0.15984 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16041 Eigenvalues --- 0.16812 0.23736 0.23800 0.29745 0.29771 Eigenvalues --- 0.31547 0.34018 0.34060 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34518 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.09872874D-08 EMin= 3.61297662D-03 Quartic linear search produced a step of 0.01018. Iteration 1 RMS(Cart)= 0.00030997 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79519 0.00000 -0.00001 0.00002 0.00000 2.79519 R2 2.79536 -0.00000 -0.00001 -0.00000 -0.00002 2.79535 R3 2.79559 0.00001 -0.00001 0.00002 0.00001 2.79560 R4 5.47265 -0.01423 0.00000 0.00000 0.00000 5.47265 R5 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R6 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R7 2.08886 -0.00000 0.00000 -0.00000 0.00000 2.08886 R8 2.06117 0.00000 -0.00000 0.00001 0.00001 2.06117 R9 2.08861 0.00000 0.00000 0.00001 0.00001 2.08863 R10 2.06117 -0.00000 -0.00000 -0.00000 -0.00001 2.06117 R11 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R12 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06116 R13 2.08871 -0.00000 0.00000 -0.00000 -0.00000 2.08871 A1 2.07973 0.00001 0.00001 0.00002 0.00004 2.07976 A2 2.07907 -0.00000 0.00001 -0.00002 -0.00001 2.07906 A3 1.66646 -0.00000 -0.00003 -0.00002 -0.00005 1.66641 A4 2.07828 -0.00000 0.00001 0.00000 0.00001 2.07829 A5 1.66500 -0.00000 -0.00003 -0.00002 -0.00005 1.66495 A6 1.66458 0.00000 -0.00004 0.00003 -0.00001 1.66457 A7 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A8 1.96440 -0.00000 0.00000 -0.00001 -0.00000 1.96440 A9 1.84145 -0.00000 -0.00001 0.00001 0.00001 1.84145 A10 1.94098 -0.00000 0.00001 -0.00000 0.00001 1.94099 A11 1.87240 0.00000 -0.00001 -0.00000 -0.00001 1.87240 A12 1.87322 0.00000 -0.00000 -0.00000 -0.00001 1.87321 A13 1.96370 -0.00000 0.00000 -0.00004 -0.00004 1.96365 A14 1.84194 -0.00000 -0.00001 0.00000 -0.00001 1.84194 A15 1.96459 0.00001 0.00000 0.00004 0.00005 1.96463 A16 1.87182 -0.00000 -0.00001 -0.00004 -0.00005 1.87177 A17 1.94106 0.00000 0.00001 0.00000 0.00001 1.94107 A18 1.87310 0.00000 -0.00000 0.00004 0.00004 1.87314 A19 1.96350 0.00000 0.00000 0.00003 0.00003 1.96352 A20 1.96432 -0.00000 0.00000 -0.00004 -0.00004 1.96428 A21 1.84241 -0.00000 -0.00001 0.00002 0.00002 1.84242 A22 1.94048 -0.00000 0.00001 -0.00001 -0.00000 1.94048 A23 1.87270 0.00000 -0.00000 0.00005 0.00004 1.87274 A24 1.87295 -0.00000 -0.00000 -0.00004 -0.00004 1.87290 D1 -2.83525 0.00000 0.00006 -0.00009 -0.00003 -2.83528 D2 -0.62566 0.00000 0.00008 -0.00010 -0.00003 -0.62569 D3 1.41179 0.00000 0.00007 -0.00010 -0.00003 1.41176 D4 0.63066 -0.00000 -0.00005 -0.00010 -0.00015 0.63051 D5 2.84025 -0.00000 -0.00004 -0.00011 -0.00014 2.84010 D6 -1.40549 -0.00000 -0.00004 -0.00011 -0.00015 -1.40564 D7 -1.10199 -0.00000 0.00000 -0.00012 -0.00011 -1.10210 D8 1.10760 -0.00000 0.00002 -0.00013 -0.00011 1.10749 D9 -3.13813 -0.00000 0.00001 -0.00013 -0.00011 -3.13825 D10 2.83264 -0.00000 -0.00006 -0.00053 -0.00059 2.83205 D11 -1.41484 -0.00001 -0.00007 -0.00060 -0.00068 -1.41551 D12 0.62287 -0.00000 -0.00008 -0.00053 -0.00061 0.62226 D13 -0.63312 -0.00000 0.00005 -0.00053 -0.00048 -0.63360 D14 1.40259 -0.00000 0.00004 -0.00060 -0.00056 1.40202 D15 -2.84289 -0.00000 0.00004 -0.00053 -0.00050 -2.84339 D16 1.09854 0.00000 -0.00001 -0.00051 -0.00051 1.09802 D17 3.13424 -0.00000 -0.00002 -0.00058 -0.00060 3.13364 D18 -1.11124 0.00000 -0.00002 -0.00051 -0.00053 -1.11177 D19 -2.83350 0.00000 0.00005 -0.00043 -0.00038 -2.83388 D20 -0.62490 0.00000 0.00006 -0.00046 -0.00039 -0.62530 D21 1.41275 -0.00000 0.00006 -0.00051 -0.00046 1.41230 D22 0.63214 -0.00000 -0.00007 -0.00044 -0.00050 0.63163 D23 2.84074 -0.00000 -0.00005 -0.00047 -0.00052 2.84022 D24 -1.40479 -0.00001 -0.00006 -0.00052 -0.00058 -1.40537 D25 -1.09976 -0.00000 -0.00001 -0.00044 -0.00044 -1.10021 D26 1.10883 -0.00000 0.00001 -0.00046 -0.00046 1.10838 D27 -3.13669 -0.00000 0.00000 -0.00052 -0.00052 -3.13721 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.127095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4792 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(1,14) 2.896 -DE/DX = -0.0142 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1054 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1052 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1596 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.1219 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.4811 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.0765 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.3976 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.3734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5164 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5518 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5071 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.2102 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2808 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3278 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5115 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.5356 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5627 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2475 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.2144 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.321 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.547 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5622 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1815 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2976 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3119 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.4479 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.8479 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.8895 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.1341 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.7341 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.5284 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1392 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.4607 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.8018 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.2984 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.0643 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.6879 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.2751 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.3622 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.8856 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9414 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.5788 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.6691 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.3476 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.8043 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.9448 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.2188 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.7622 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.4887 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0118 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5316 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164357 -0.293440 0.101320 2 6 0 -0.023636 -0.041822 1.552104 3 1 0 1.018604 -0.019942 1.873092 4 1 0 -0.554780 0.854566 1.874645 5 1 0 -0.502363 -0.905070 2.049575 6 6 0 -1.445475 0.027419 -0.564953 7 1 0 -1.346145 0.098393 -1.648825 8 1 0 -2.112121 -0.828131 -0.352342 9 1 0 -1.919784 0.918974 -0.152843 10 6 0 0.780667 -1.216751 -0.564235 11 1 0 0.788114 -1.096532 -1.648298 12 1 0 1.788937 -1.150893 -0.153483 13 1 0 0.403554 -2.233150 -0.348831 14 17 0 1.202624 2.150674 -0.739779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479152 0.000000 3 H 2.147877 1.090768 0.000000 4 H 2.148262 1.090715 1.800084 0.000000 5 H 2.069792 1.105375 1.768598 1.769087 0.000000 6 C 1.479234 2.551147 3.466697 2.725646 2.931680 7 H 2.147827 3.466214 4.243812 3.689567 3.923910 8 H 2.070142 2.933763 3.925196 3.196287 2.892480 9 H 2.148504 2.724950 3.690542 2.445014 3.191687 10 C 1.479370 2.550736 2.725716 3.467262 2.928363 11 H 2.147864 3.466111 3.689493 4.245147 3.921256 12 H 2.148374 2.724791 2.445295 3.691636 3.188094 13 H 2.070660 2.932229 3.195859 3.923804 2.887357 14 Cl 2.924000 3.400511 3.401842 3.406402 4.474935 6 7 8 9 10 6 C 0.000000 7 H 1.090726 0.000000 8 H 1.105253 1.768060 0.000000 9 H 1.090722 1.800105 1.768946 0.000000 10 C 2.550229 2.725669 2.926456 3.467420 0.000000 11 H 2.725036 2.445998 3.187931 3.692067 1.090734 12 H 3.466864 3.691274 3.919435 4.247230 1.090717 13 H 2.928445 3.191790 2.881443 3.920739 1.105296 14 Cl 3.398706 3.396240 4.473357 3.407493 3.398296 11 12 13 14 11 H 0.000000 12 H 1.799743 0.000000 13 H 1.768729 1.768820 0.000000 14 Cl 3.397288 3.404093 4.473171 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4358654 1.9197907 1.9194328 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.4901073078 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.164357 -0.293440 0.101320 2 C 2 1.9255 1.100 -0.023636 -0.041822 1.552104 3 H 3 1.4430 1.100 1.018604 -0.019942 1.873092 4 H 4 1.4430 1.100 -0.554780 0.854566 1.874645 5 H 5 1.4430 1.100 -0.502363 -0.905070 2.049575 6 C 6 1.9255 1.100 -1.445475 0.027419 -0.564953 7 H 7 1.4430 1.100 -1.346145 0.098393 -1.648825 8 H 8 1.4430 1.100 -2.112121 -0.828131 -0.352342 9 H 9 1.4430 1.100 -1.919784 0.918974 -0.152843 10 C 10 1.9255 1.100 0.780667 -1.216751 -0.564235 11 H 11 1.4430 1.100 0.788114 -1.096532 -1.648298 12 H 12 1.4430 1.100 1.788937 -1.150893 -0.153483 13 H 13 1.4430 1.100 0.403554 -2.233150 -0.348831 14 Cl 14 1.9735 1.100 1.202624 2.150674 -0.739779 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.05D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006621 0.011847 -0.004071 Rot= 1.000000 0.000001 0.000001 0.000010 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4320000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1188. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1183 1104. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1188. Iteration 1 A^-1*A deviation from orthogonality is 6.12D-13 for 700 670. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -618.026483114 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005796146 0.010374428 -0.003568689 2 6 0.000246634 0.000455026 -0.000384649 3 1 0.000018544 -0.000046552 0.000028551 4 1 -0.000048634 -0.000008250 0.000029173 5 1 -0.000028786 -0.000030932 -0.000083883 6 6 0.000478644 0.000472211 -0.000067543 7 1 -0.000004339 -0.000021472 -0.000040509 8 1 0.000070738 -0.000022911 0.000018972 9 1 -0.000040681 0.000001389 0.000022665 10 6 0.000121238 0.000608895 -0.000066192 11 1 -0.000011926 -0.000028718 -0.000028261 12 1 0.000022897 -0.000031132 0.000038909 13 1 -0.000060966 0.000041980 0.000040633 14 17 -0.006559509 -0.011763962 0.004060823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011763962 RMS 0.002899785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014067965 RMS 0.001761387 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 38 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00416 0.00420 0.02133 0.05138 Eigenvalues --- 0.05160 0.05199 0.06144 0.06164 0.06165 Eigenvalues --- 0.08409 0.08433 0.15984 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16041 Eigenvalues --- 0.16812 0.23737 0.23801 0.29745 0.29771 Eigenvalues --- 0.31547 0.34018 0.34060 0.34281 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34518 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37495357D-05 EMin= 3.61297647D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221568 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79519 -0.00032 0.00000 -0.00125 -0.00125 2.79394 R2 2.79535 -0.00032 0.00000 -0.00126 -0.00126 2.79409 R3 2.79560 -0.00032 0.00000 -0.00117 -0.00117 2.79443 R4 5.52556 -0.01407 0.00000 0.00000 0.00000 5.52556 R5 2.06125 0.00003 0.00000 0.00001 0.00001 2.06126 R6 2.06115 0.00003 0.00000 -0.00002 -0.00002 2.06113 R7 2.08886 -0.00001 0.00000 0.00025 0.00025 2.08911 R8 2.06117 0.00003 0.00000 0.00000 0.00000 2.06118 R9 2.08863 -0.00001 0.00000 0.00026 0.00026 2.08889 R10 2.06117 0.00003 0.00000 -0.00002 -0.00002 2.06115 R11 2.06119 0.00003 0.00000 -0.00001 -0.00001 2.06118 R12 2.06116 0.00003 0.00000 0.00000 0.00000 2.06116 R13 2.08871 -0.00001 0.00000 0.00023 0.00023 2.08894 A1 2.07976 0.00003 0.00000 0.00118 0.00116 2.08093 A2 2.07906 0.00001 0.00000 0.00092 0.00090 2.07996 A3 1.66641 -0.00007 0.00000 -0.00307 -0.00306 1.66335 A4 2.07829 0.00002 0.00000 0.00101 0.00099 2.07928 A5 1.66495 -0.00007 0.00000 -0.00320 -0.00320 1.66175 A6 1.66457 -0.00007 0.00000 -0.00337 -0.00337 1.66121 A7 1.96378 0.00003 0.00000 0.00020 0.00020 1.96398 A8 1.96440 0.00004 0.00000 0.00042 0.00041 1.96481 A9 1.84145 -0.00015 0.00000 -0.00069 -0.00069 1.84076 A10 1.94099 0.00000 0.00000 0.00083 0.00083 1.94182 A11 1.87240 0.00003 0.00000 -0.00054 -0.00054 1.87186 A12 1.87321 0.00003 0.00000 -0.00040 -0.00040 1.87282 A13 1.96365 0.00004 0.00000 0.00022 0.00022 1.96387 A14 1.84194 -0.00015 0.00000 -0.00071 -0.00071 1.84123 A15 1.96463 0.00005 0.00000 0.00045 0.00045 1.96509 A16 1.87177 0.00003 0.00000 -0.00058 -0.00058 1.87119 A17 1.94107 -0.00000 0.00000 0.00082 0.00082 1.94189 A18 1.87314 0.00003 0.00000 -0.00039 -0.00039 1.87275 A19 1.96352 0.00004 0.00000 0.00029 0.00029 1.96381 A20 1.96428 0.00003 0.00000 0.00019 0.00019 1.96447 A21 1.84242 -0.00014 0.00000 -0.00055 -0.00055 1.84188 A22 1.94048 0.00000 0.00000 0.00072 0.00072 1.94120 A23 1.87274 0.00003 0.00000 -0.00040 -0.00040 1.87234 A24 1.87290 0.00003 0.00000 -0.00041 -0.00041 1.87249 D1 -2.83528 0.00008 0.00000 0.00533 0.00533 -2.82996 D2 -0.62569 0.00015 0.00000 0.00697 0.00697 -0.61872 D3 1.41176 0.00012 0.00000 0.00629 0.00629 1.41805 D4 0.63051 -0.00015 0.00000 -0.00546 -0.00546 0.62505 D5 2.84010 -0.00008 0.00000 -0.00382 -0.00382 2.83628 D6 -1.40564 -0.00011 0.00000 -0.00449 -0.00450 -1.41013 D7 -1.10210 -0.00003 0.00000 0.00005 0.00005 -1.10205 D8 1.10749 0.00003 0.00000 0.00170 0.00170 1.10919 D9 -3.13825 0.00000 0.00000 0.00102 0.00102 -3.13723 D10 2.83205 -0.00008 0.00000 -0.00601 -0.00601 2.82604 D11 -1.41551 -0.00012 0.00000 -0.00702 -0.00702 -1.42253 D12 0.62226 -0.00015 0.00000 -0.00768 -0.00768 0.61458 D13 -0.63360 0.00014 0.00000 0.00476 0.00476 -0.62884 D14 1.40202 0.00011 0.00000 0.00375 0.00375 1.40577 D15 -2.84339 0.00008 0.00000 0.00308 0.00308 -2.84030 D16 1.09802 0.00003 0.00000 -0.00081 -0.00081 1.09721 D17 3.13364 -0.00001 0.00000 -0.00182 -0.00182 3.13182 D18 -1.11177 -0.00004 0.00000 -0.00249 -0.00249 -1.11426 D19 -2.83388 0.00008 0.00000 0.00433 0.00433 -2.82955 D20 -0.62530 0.00014 0.00000 0.00571 0.00571 -0.61958 D21 1.41230 0.00011 0.00000 0.00499 0.00499 1.41729 D22 0.63163 -0.00015 0.00000 -0.00648 -0.00648 0.62515 D23 2.84022 -0.00009 0.00000 -0.00510 -0.00510 2.83512 D24 -1.40537 -0.00012 0.00000 -0.00582 -0.00582 -1.41119 D25 -1.10021 -0.00003 0.00000 -0.00101 -0.00101 -1.10121 D26 1.10838 0.00003 0.00000 0.00038 0.00038 1.10875 D27 -3.13721 -0.00000 0.00000 -0.00035 -0.00035 -3.13756 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007917 0.001800 NO RMS Displacement 0.002216 0.001200 NO Predicted change in Energy=-6.874346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166573 -0.297087 0.102678 2 6 0 -0.023501 -0.041492 1.551861 3 1 0 1.019205 -0.018909 1.871297 4 1 0 -0.555119 0.854952 1.873427 5 1 0 -0.500950 -0.904113 2.051938 6 6 0 -1.445182 0.027829 -0.564966 7 1 0 -1.344088 0.100179 -1.648586 8 1 0 -2.113512 -0.827282 -0.355181 9 1 0 -1.919124 0.918966 -0.151557 10 6 0 0.780440 -1.216515 -0.564045 11 1 0 0.787141 -1.095417 -1.648012 12 1 0 1.788495 -1.149192 -0.152995 13 1 0 0.405597 -2.234109 -0.349695 14 17 0 1.201012 2.146484 -0.739016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478489 0.000000 3 H 2.147432 1.090773 0.000000 4 H 2.147955 1.090703 1.800593 0.000000 5 H 2.068793 1.105509 1.768358 1.768929 0.000000 6 C 1.478567 2.550870 3.465655 2.724354 2.933987 7 H 2.147390 3.465094 4.241333 3.687374 3.925985 8 H 2.069134 2.936396 3.927415 3.197685 2.898358 9 H 2.148221 2.723508 3.688539 2.442368 3.192213 10 C 1.478750 2.550306 2.724364 3.466405 2.929663 11 H 2.147514 3.465124 3.687582 4.243363 3.922423 12 H 2.147962 2.723392 2.442766 3.689919 3.188001 13 H 2.069801 2.933873 3.196316 3.925245 2.891117 14 Cl 2.924000 3.396290 3.396427 3.402486 4.471269 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105392 1.767794 0.000000 9 H 1.090712 1.800604 1.768794 0.000000 10 C 2.549860 2.724616 2.927471 3.466709 0.000000 11 H 2.723589 2.443683 3.187020 3.690662 1.090731 12 H 3.465799 3.689280 3.920480 4.245434 1.090719 13 H 2.930544 3.193339 2.885326 3.922431 1.105419 14 Cl 3.394309 3.390017 4.469529 3.403992 3.393708 11 12 13 14 11 H 0.000000 12 H 1.800188 0.000000 13 H 1.768565 1.768656 0.000000 14 Cl 3.392269 3.398534 4.469212 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4367821 1.9237323 1.9233300 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.6036963188 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.166573 -0.297087 0.102678 2 C 2 1.9255 1.100 -0.023501 -0.041492 1.551861 3 H 3 1.4430 1.100 1.019205 -0.018909 1.871297 4 H 4 1.4430 1.100 -0.555119 0.854952 1.873427 5 H 5 1.4430 1.100 -0.500950 -0.904113 2.051938 6 C 6 1.9255 1.100 -1.445182 0.027829 -0.564966 7 H 7 1.4430 1.100 -1.344088 0.100179 -1.648586 8 H 8 1.4430 1.100 -2.113512 -0.827282 -0.355181 9 H 9 1.4430 1.100 -1.919124 0.918966 -0.151557 10 C 10 1.9255 1.100 0.780440 -1.216515 -0.564045 11 H 11 1.4430 1.100 0.787141 -1.095417 -1.648012 12 H 12 1.4430 1.100 1.788495 -1.149192 -0.152995 13 H 13 1.4430 1.100 0.405597 -2.234109 -0.349695 14 Cl 14 1.9735 1.100 1.201012 2.146484 -0.739016 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.04D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001495 -0.002913 0.000842 Rot= 1.000000 0.000072 -0.000012 0.000084 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1187. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1028 704. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-13 for 769 669. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -618.026490041 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006455401 0.011534265 -0.003977840 2 6 0.000001982 -0.000002318 0.000002476 3 1 -0.000009754 -0.000010781 0.000007862 4 1 -0.000005714 -0.000004313 0.000000865 5 1 -0.000017737 -0.000003043 -0.000004328 6 6 0.000004414 0.000021620 0.000001260 7 1 0.000012453 0.000010771 -0.000007650 8 1 0.000002232 0.000005589 -0.000017805 9 1 0.000006227 0.000006619 -0.000007864 10 6 -0.000004140 -0.000004333 -0.000007113 11 1 0.000007303 0.000001632 0.000004123 12 1 -0.000002080 -0.000007588 0.000009333 13 1 -0.000003229 -0.000000438 0.000002148 14 17 -0.006447356 -0.011547682 0.003994532 ------------------------------------------------------------------- Cartesian Forces: Max 0.011547682 RMS 0.003013504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013815682 RMS 0.001726961 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 38 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.93D-06 DEPred=-6.87D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4038D-02 Trust test= 1.01D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00415 0.00420 0.02121 0.05132 Eigenvalues --- 0.05154 0.05193 0.06148 0.06169 0.06170 Eigenvalues --- 0.08421 0.08445 0.15984 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16041 Eigenvalues --- 0.16808 0.23809 0.23873 0.29745 0.29771 Eigenvalues --- 0.31571 0.34018 0.34060 0.34280 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19527527D-08 EMin= 3.60553955D-03 Quartic linear search produced a step of 0.00833. Iteration 1 RMS(Cart)= 0.00023594 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79394 0.00000 -0.00001 0.00001 -0.00000 2.79394 R2 2.79409 0.00000 -0.00001 0.00000 -0.00001 2.79408 R3 2.79443 0.00000 -0.00001 0.00001 0.00000 2.79443 R4 5.52556 -0.01382 0.00000 0.00000 0.00000 5.52556 R5 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R6 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06113 R7 2.08911 -0.00000 0.00000 0.00000 0.00000 2.08911 R8 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R9 2.08889 0.00000 0.00000 0.00001 0.00001 2.08890 R10 2.06115 -0.00000 -0.00000 -0.00001 -0.00001 2.06114 R11 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R12 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R13 2.08894 -0.00000 0.00000 -0.00000 0.00000 2.08894 A1 2.08093 0.00000 0.00001 0.00000 0.00001 2.08094 A2 2.07996 -0.00000 0.00001 -0.00001 -0.00000 2.07996 A3 1.66335 -0.00000 -0.00003 -0.00003 -0.00005 1.66330 A4 2.07928 0.00000 0.00001 0.00001 0.00001 2.07929 A5 1.66175 -0.00000 -0.00003 -0.00001 -0.00004 1.66171 A6 1.66121 0.00000 -0.00003 0.00004 0.00001 1.66122 A7 1.96398 0.00000 0.00000 0.00001 0.00001 1.96399 A8 1.96481 -0.00000 0.00000 -0.00002 -0.00002 1.96480 A9 1.84076 -0.00000 -0.00001 0.00001 0.00001 1.84077 A10 1.94182 0.00000 0.00001 -0.00000 0.00001 1.94183 A11 1.87186 0.00000 -0.00000 0.00002 0.00001 1.87187 A12 1.87282 -0.00000 -0.00000 -0.00002 -0.00003 1.87279 A13 1.96387 -0.00000 0.00000 -0.00003 -0.00002 1.96385 A14 1.84123 -0.00000 -0.00001 0.00000 -0.00000 1.84123 A15 1.96509 0.00000 0.00000 0.00003 0.00003 1.96512 A16 1.87119 -0.00000 -0.00000 -0.00004 -0.00004 1.87115 A17 1.94189 -0.00000 0.00001 0.00000 0.00001 1.94190 A18 1.87275 0.00000 -0.00000 0.00003 0.00002 1.87277 A19 1.96381 0.00000 0.00000 0.00002 0.00002 1.96383 A20 1.96447 -0.00000 0.00000 -0.00003 -0.00002 1.96445 A21 1.84188 -0.00000 -0.00000 0.00001 0.00001 1.84188 A22 1.94120 0.00000 0.00001 -0.00000 0.00001 1.94121 A23 1.87234 0.00000 -0.00000 0.00003 0.00003 1.87237 A24 1.87249 -0.00000 -0.00000 -0.00004 -0.00004 1.87245 D1 -2.82996 0.00000 0.00004 -0.00019 -0.00015 -2.83010 D2 -0.61872 0.00000 0.00006 -0.00020 -0.00014 -0.61886 D3 1.41805 -0.00000 0.00005 -0.00023 -0.00017 1.41788 D4 0.62505 -0.00000 -0.00005 -0.00020 -0.00024 0.62481 D5 2.83628 -0.00000 -0.00003 -0.00020 -0.00023 2.83605 D6 -1.41013 -0.00000 -0.00004 -0.00023 -0.00027 -1.41040 D7 -1.10205 -0.00000 0.00000 -0.00022 -0.00022 -1.10227 D8 1.10919 -0.00000 0.00001 -0.00023 -0.00021 1.10898 D9 -3.13723 -0.00000 0.00001 -0.00026 -0.00025 -3.13748 D10 2.82604 -0.00000 -0.00005 -0.00038 -0.00043 2.82561 D11 -1.42253 -0.00001 -0.00006 -0.00043 -0.00049 -1.42303 D12 0.61458 -0.00000 -0.00006 -0.00039 -0.00045 0.61413 D13 -0.62884 -0.00000 0.00004 -0.00038 -0.00034 -0.62918 D14 1.40577 -0.00000 0.00003 -0.00043 -0.00040 1.40537 D15 -2.84030 -0.00000 0.00003 -0.00038 -0.00036 -2.84066 D16 1.09721 0.00000 -0.00001 -0.00034 -0.00035 1.09686 D17 3.13182 -0.00000 -0.00002 -0.00040 -0.00041 3.13141 D18 -1.11426 0.00000 -0.00002 -0.00035 -0.00037 -1.11462 D19 -2.82955 0.00000 0.00004 -0.00029 -0.00026 -2.82981 D20 -0.61958 0.00000 0.00005 -0.00030 -0.00025 -0.61984 D21 1.41729 -0.00000 0.00004 -0.00035 -0.00031 1.41698 D22 0.62515 -0.00000 -0.00005 -0.00030 -0.00035 0.62480 D23 2.83512 -0.00000 -0.00004 -0.00031 -0.00035 2.83477 D24 -1.41119 -0.00000 -0.00005 -0.00036 -0.00040 -1.41160 D25 -1.10121 -0.00000 -0.00001 -0.00031 -0.00031 -1.10153 D26 1.10875 -0.00000 0.00000 -0.00031 -0.00031 1.10845 D27 -3.13756 -0.00000 -0.00000 -0.00036 -0.00037 -3.13793 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-6.447084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4786 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4788 -DE/DX = 0.0 ! ! R4 R(1,14) 2.924 -DE/DX = -0.0138 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1055 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2283 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.173 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.3028 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1337 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.2115 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.1801 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5278 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5755 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.4678 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.2583 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2494 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3047 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5216 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4948 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5912 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2114 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.2622 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3005 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5182 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.556 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5318 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2227 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.277 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2859 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.1445 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.45 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.2482 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.8126 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.5072 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.7946 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1427 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.5518 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.75 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.9202 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.5051 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.2126 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.0298 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.5449 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.7375 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8655 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.4402 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.8421 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.1214 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.4995 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.2046 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.8186 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.4405 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.8553 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.095 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.527 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7689 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167532 -0.298791 0.103259 2 6 0 -0.024417 -0.043155 1.552429 3 1 0 1.018287 -0.020778 1.871886 4 1 0 -0.555855 0.853418 1.873932 5 1 0 -0.502080 -0.905631 2.052555 6 6 0 -1.446118 0.026186 -0.564392 7 1 0 -1.344909 0.098903 -1.647979 8 1 0 -2.114339 -0.829113 -0.355003 9 1 0 -1.920244 0.917109 -0.150741 10 6 0 0.779480 -1.218217 -0.563469 11 1 0 0.785972 -1.097344 -1.647460 12 1 0 1.787596 -1.150660 -0.152605 13 1 0 0.404855 -2.235828 -0.348810 14 17 0 1.213144 2.168195 -0.746457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478489 0.000000 3 H 2.147441 1.090772 0.000000 4 H 2.147944 1.090703 1.800596 0.000000 5 H 2.068800 1.105511 1.768367 1.768912 0.000000 6 C 1.478563 2.550877 3.465681 2.724390 2.933923 7 H 2.147373 3.465039 4.241282 3.687243 3.925991 8 H 2.069131 2.936632 3.927568 3.198114 2.898546 9 H 2.148238 2.723427 3.688579 2.442317 3.191878 10 C 1.478750 2.550304 2.724307 3.466369 2.929794 11 H 2.147527 3.465161 3.687651 4.243369 3.922492 12 H 2.147946 2.723435 2.442751 3.689843 3.188320 13 H 2.069808 2.933735 3.195972 3.925173 2.891108 14 Cl 2.952000 3.421477 3.418376 3.424097 4.497207 6 7 8 9 10 6 C 0.000000 7 H 1.090730 0.000000 8 H 1.105396 1.767773 0.000000 9 H 1.090709 1.800609 1.768810 0.000000 10 C 2.549868 2.724701 2.927294 3.466767 0.000000 11 H 2.723524 2.443698 3.186565 3.690772 1.090729 12 H 3.465752 3.689192 3.920389 4.245438 1.090720 13 H 2.930748 3.193819 2.885346 3.922541 1.105420 14 Cl 3.419506 3.411502 4.495468 3.426108 3.418968 11 12 13 14 11 H 0.000000 12 H 1.800191 0.000000 13 H 1.768584 1.768631 0.000000 14 Cl 3.414386 3.420155 4.495206 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4367644 1.8969488 1.8965564 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.9406138027 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.167532 -0.298791 0.103259 2 C 2 1.9255 1.100 -0.024417 -0.043155 1.552429 3 H 3 1.4430 1.100 1.018287 -0.020778 1.871886 4 H 4 1.4430 1.100 -0.555855 0.853418 1.873932 5 H 5 1.4430 1.100 -0.502080 -0.905631 2.052555 6 C 6 1.9255 1.100 -1.446118 0.026186 -0.564392 7 H 7 1.4430 1.100 -1.344909 0.098903 -1.647979 8 H 8 1.4430 1.100 -2.114339 -0.829113 -0.355003 9 H 9 1.4430 1.100 -1.920244 0.917109 -0.150741 10 C 10 1.9255 1.100 0.779480 -1.218217 -0.563469 11 H 11 1.4430 1.100 0.785972 -1.097344 -1.647460 12 H 12 1.4430 1.100 1.787596 -1.150660 -0.152605 13 H 13 1.4430 1.100 0.404855 -2.235828 -0.348810 14 Cl 14 1.9735 1.100 1.213144 2.168195 -0.746457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006623 0.011859 -0.004070 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4341627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1185. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 798 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1198. Iteration 1 A^-1*A deviation from orthogonality is 6.84D-13 for 701 670. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -618.025763831 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005636278 0.010074857 -0.003471004 2 6 0.000234754 0.000431790 -0.000374035 3 1 0.000016752 -0.000048328 0.000031874 4 1 -0.000048324 -0.000004618 0.000028850 5 1 -0.000029318 -0.000027848 -0.000079474 6 6 0.000460766 0.000443777 -0.000057288 7 1 -0.000008574 -0.000025681 -0.000040352 8 1 0.000067030 -0.000019917 0.000018036 9 1 -0.000036585 0.000005257 0.000021600 10 6 0.000114279 0.000589180 -0.000060588 11 1 -0.000013422 -0.000034405 -0.000029015 12 1 0.000024086 -0.000028736 0.000038970 13 1 -0.000059477 0.000039147 0.000038009 14 17 -0.006358246 -0.011394475 0.003934417 ------------------------------------------------------------------- Cartesian Forces: Max 0.011394475 RMS 0.002812611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013628666 RMS 0.001706298 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 39 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00415 0.00420 0.02121 0.05132 Eigenvalues --- 0.05154 0.05193 0.06148 0.06169 0.06170 Eigenvalues --- 0.08421 0.08445 0.15984 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16041 Eigenvalues --- 0.16808 0.23810 0.23873 0.29745 0.29771 Eigenvalues --- 0.31571 0.34018 0.34060 0.34280 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23573511D-05 EMin= 3.60554218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00209074 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79394 -0.00031 0.00000 -0.00119 -0.00119 2.79275 R2 2.79408 -0.00030 0.00000 -0.00121 -0.00121 2.79287 R3 2.79443 -0.00030 0.00000 -0.00112 -0.00112 2.79332 R4 5.57847 -0.01363 0.00000 0.00000 -0.00000 5.57847 R5 2.06126 0.00003 0.00000 0.00001 0.00001 2.06127 R6 2.06113 0.00003 0.00000 -0.00001 -0.00001 2.06112 R7 2.08911 -0.00001 0.00000 0.00024 0.00024 2.08935 R8 2.06118 0.00003 0.00000 0.00001 0.00001 2.06119 R9 2.08890 -0.00001 0.00000 0.00025 0.00025 2.08915 R10 2.06114 0.00003 0.00000 -0.00001 -0.00001 2.06113 R11 2.06118 0.00003 0.00000 -0.00000 -0.00000 2.06118 R12 2.06116 0.00003 0.00000 0.00002 0.00002 2.06118 R13 2.08894 -0.00001 0.00000 0.00022 0.00022 2.08916 A1 2.08094 0.00002 0.00000 0.00105 0.00104 2.08198 A2 2.07996 0.00001 0.00000 0.00085 0.00083 2.08079 A3 1.66330 -0.00006 0.00000 -0.00290 -0.00290 1.66039 A4 2.07929 0.00003 0.00000 0.00095 0.00093 2.08022 A5 1.66171 -0.00007 0.00000 -0.00305 -0.00305 1.65866 A6 1.66122 -0.00007 0.00000 -0.00317 -0.00317 1.65805 A7 1.96399 0.00003 0.00000 0.00025 0.00025 1.96425 A8 1.96480 0.00004 0.00000 0.00039 0.00039 1.96518 A9 1.84077 -0.00014 0.00000 -0.00068 -0.00068 1.84009 A10 1.94183 0.00000 0.00000 0.00082 0.00081 1.94265 A11 1.87187 0.00003 0.00000 -0.00053 -0.00053 1.87134 A12 1.87279 0.00003 0.00000 -0.00043 -0.00043 1.87237 A13 1.96385 0.00004 0.00000 0.00022 0.00022 1.96407 A14 1.84123 -0.00014 0.00000 -0.00067 -0.00067 1.84056 A15 1.96512 0.00004 0.00000 0.00043 0.00043 1.96555 A16 1.87115 0.00002 0.00000 -0.00062 -0.00062 1.87054 A17 1.94190 -0.00000 0.00000 0.00079 0.00079 1.94269 A18 1.87277 0.00003 0.00000 -0.00035 -0.00035 1.87242 A19 1.96383 0.00004 0.00000 0.00033 0.00033 1.96416 A20 1.96445 0.00002 0.00000 0.00016 0.00016 1.96461 A21 1.84188 -0.00013 0.00000 -0.00053 -0.00053 1.84136 A22 1.94121 0.00000 0.00000 0.00071 0.00071 1.94192 A23 1.87237 0.00002 0.00000 -0.00039 -0.00039 1.87197 A24 1.87245 0.00003 0.00000 -0.00042 -0.00042 1.87203 D1 -2.83010 0.00007 0.00000 0.00451 0.00451 -2.82560 D2 -0.61886 0.00014 0.00000 0.00614 0.00615 -0.61271 D3 1.41788 0.00011 0.00000 0.00542 0.00542 1.42330 D4 0.62481 -0.00014 0.00000 -0.00574 -0.00574 0.61906 D5 2.83605 -0.00008 0.00000 -0.00410 -0.00410 2.83195 D6 -1.41040 -0.00011 0.00000 -0.00483 -0.00483 -1.41523 D7 -1.10227 -0.00003 0.00000 -0.00053 -0.00053 -1.10280 D8 1.10898 0.00003 0.00000 0.00110 0.00110 1.11008 D9 -3.13748 0.00000 0.00000 0.00038 0.00038 -3.13710 D10 2.82561 -0.00007 0.00000 -0.00561 -0.00561 2.82000 D11 -1.42303 -0.00011 0.00000 -0.00664 -0.00664 -1.42966 D12 0.61413 -0.00014 0.00000 -0.00723 -0.00723 0.60689 D13 -0.62918 0.00014 0.00000 0.00462 0.00462 -0.62456 D14 1.40537 0.00010 0.00000 0.00359 0.00359 1.40896 D15 -2.84066 0.00007 0.00000 0.00299 0.00299 -2.83767 D16 1.09686 0.00003 0.00000 -0.00066 -0.00066 1.09621 D17 3.13141 -0.00001 0.00000 -0.00168 -0.00168 3.12973 D18 -1.11462 -0.00004 0.00000 -0.00228 -0.00228 -1.11690 D19 -2.82981 0.00007 0.00000 0.00360 0.00360 -2.82621 D20 -0.61984 0.00013 0.00000 0.00496 0.00496 -0.61487 D21 1.41698 0.00010 0.00000 0.00422 0.00422 1.42120 D22 0.62480 -0.00014 0.00000 -0.00666 -0.00666 0.61814 D23 2.83477 -0.00008 0.00000 -0.00530 -0.00530 2.82948 D24 -1.41160 -0.00011 0.00000 -0.00604 -0.00604 -1.41763 D25 -1.10153 -0.00003 0.00000 -0.00146 -0.00146 -1.10298 D26 1.10845 0.00003 0.00000 -0.00009 -0.00009 1.10835 D27 -3.13793 -0.00000 0.00000 -0.00083 -0.00083 -3.13876 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007321 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-6.178309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169613 -0.302249 0.104522 2 6 0 -0.024306 -0.042902 1.552173 3 1 0 1.018794 -0.020390 1.870344 4 1 0 -0.555833 0.853964 1.872689 5 1 0 -0.501268 -0.904534 2.054701 6 6 0 -1.445812 0.026579 -0.564386 7 1 0 -1.342973 0.100559 -1.647739 8 1 0 -2.115620 -0.828306 -0.357691 9 1 0 -1.919583 0.917110 -0.149503 10 6 0 0.779303 -1.217937 -0.563332 11 1 0 0.784765 -1.096584 -1.647274 12 1 0 1.787304 -1.148633 -0.152456 13 1 0 0.407153 -2.236706 -0.349258 14 17 0 1.211529 2.164322 -0.745643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477859 0.000000 3 H 2.147063 1.090778 0.000000 4 H 2.147652 1.090697 1.801097 0.000000 5 H 2.067834 1.105639 1.768131 1.768734 0.000000 6 C 1.477921 2.550555 3.464736 2.723226 2.935771 7 H 2.146963 3.463943 4.239042 3.685190 3.927689 8 H 2.068169 2.939054 3.929557 3.199619 2.903718 9 H 2.147966 2.722021 3.686834 2.439890 3.191946 10 C 1.478160 2.549874 2.722912 3.465481 2.931242 11 H 2.147230 3.464290 3.686000 4.241696 3.923695 12 H 2.147540 2.722192 2.440339 3.688075 3.188838 13 H 2.068985 2.935025 3.195745 3.926401 2.894637 14 Cl 2.952000 3.417467 3.413722 3.419981 4.493715 6 7 8 9 10 6 C 0.000000 7 H 1.090735 0.000000 8 H 1.105529 1.767483 0.000000 9 H 1.090701 1.801095 1.768685 0.000000 10 C 2.549502 2.723679 2.928256 3.466073 0.000000 11 H 2.722062 2.441398 3.185472 3.689414 1.090727 12 H 3.464658 3.687138 3.921422 4.243620 1.090728 13 H 2.932954 3.195591 2.889299 3.924303 1.105538 14 Cl 3.415298 3.405638 4.491798 3.422686 3.414634 11 12 13 14 11 H 0.000000 12 H 1.800632 0.000000 13 H 1.768421 1.768460 0.000000 14 Cl 3.410069 3.414536 4.491457 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4377214 1.9006194 1.9001967 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 214.0479765194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.169613 -0.302249 0.104522 2 C 2 1.9255 1.100 -0.024306 -0.042902 1.552173 3 H 3 1.4430 1.100 1.018794 -0.020390 1.870344 4 H 4 1.4430 1.100 -0.555833 0.853964 1.872689 5 H 5 1.4430 1.100 -0.501268 -0.904534 2.054701 6 C 6 1.9255 1.100 -1.445812 0.026579 -0.564386 7 H 7 1.4430 1.100 -1.342973 0.100559 -1.647739 8 H 8 1.4430 1.100 -2.115620 -0.828306 -0.357691 9 H 9 1.4430 1.100 -1.919583 0.917110 -0.149503 10 C 10 1.9255 1.100 0.779303 -1.217937 -0.563332 11 H 11 1.4430 1.100 0.784765 -1.096584 -1.647274 12 H 12 1.4430 1.100 1.787304 -1.148633 -0.152456 13 H 13 1.4430 1.100 0.407153 -2.236706 -0.349258 14 Cl 14 1.9735 1.100 1.211529 2.164322 -0.745643 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.05D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001432 -0.002725 0.000812 Rot= 1.000000 0.000052 -0.000010 0.000065 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4334412. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1185. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 528 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1185. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-13 for 844 670. Error on total polarization charges = 0.00942 SCF Done: E(RB3LYP) = -618.025770055 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006270050 0.011184176 -0.003860370 2 6 0.000003383 -0.000004662 0.000001759 3 1 -0.000009438 -0.000009236 0.000007406 4 1 -0.000005531 -0.000002809 -0.000000013 5 1 -0.000019474 -0.000000262 -0.000003631 6 6 0.000002860 0.000016420 -0.000003082 7 1 0.000010595 0.000009277 -0.000006278 8 1 0.000000961 0.000008640 -0.000013661 9 1 0.000005873 0.000007338 -0.000007484 10 6 -0.000002101 0.000002051 -0.000006779 11 1 0.000006301 0.000000007 0.000004234 12 1 -0.000002701 -0.000007725 0.000009682 13 1 -0.000004229 -0.000002094 0.000003877 14 17 -0.006256548 -0.011201121 0.003874340 ------------------------------------------------------------------- Cartesian Forces: Max 0.011201121 RMS 0.002923321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013402223 RMS 0.001675279 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 39 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.22D-06 DEPred=-6.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0253D-02 Trust test= 1.01D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00416 0.00420 0.02107 0.05126 Eigenvalues --- 0.05148 0.05187 0.06152 0.06174 0.06175 Eigenvalues --- 0.08432 0.08457 0.15984 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16042 Eigenvalues --- 0.16805 0.23876 0.23941 0.29748 0.29771 Eigenvalues --- 0.31590 0.34018 0.34060 0.34280 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.59392103D-03 Quartic linear search produced a step of 0.00795. Iteration 1 RMS(Cart)= 0.00020620 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79275 0.00000 -0.00001 0.00001 -0.00000 2.79275 R2 2.79287 0.00000 -0.00001 0.00001 0.00000 2.79287 R3 2.79332 -0.00000 -0.00001 -0.00000 -0.00001 2.79331 R4 5.57847 -0.01340 -0.00000 0.00000 0.00000 5.57847 R5 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R6 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R7 2.08935 0.00000 0.00000 0.00000 0.00000 2.08936 R8 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R9 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 R10 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R11 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06117 R12 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R13 2.08916 0.00000 0.00000 0.00000 0.00001 2.08917 A1 2.08198 -0.00000 0.00001 -0.00002 -0.00001 2.08197 A2 2.08079 -0.00000 0.00001 -0.00000 0.00000 2.08079 A3 1.66039 -0.00000 -0.00002 -0.00001 -0.00004 1.66036 A4 2.08022 0.00000 0.00001 0.00002 0.00003 2.08025 A5 1.65866 -0.00000 -0.00002 -0.00001 -0.00004 1.65862 A6 1.65805 0.00000 -0.00003 0.00002 -0.00001 1.65804 A7 1.96425 0.00000 0.00000 0.00002 0.00002 1.96427 A8 1.96518 -0.00000 0.00000 -0.00003 -0.00002 1.96516 A9 1.84009 -0.00000 -0.00001 0.00001 0.00001 1.84009 A10 1.94265 0.00000 0.00001 0.00000 0.00001 1.94265 A11 1.87134 0.00000 -0.00000 0.00003 0.00003 1.87137 A12 1.87237 -0.00000 -0.00000 -0.00004 -0.00004 1.87232 A13 1.96407 0.00000 0.00000 -0.00001 -0.00000 1.96406 A14 1.84056 -0.00000 -0.00001 0.00001 0.00000 1.84057 A15 1.96555 0.00000 0.00000 0.00001 0.00002 1.96557 A16 1.87054 -0.00000 -0.00000 -0.00002 -0.00002 1.87051 A17 1.94269 -0.00000 0.00001 -0.00000 0.00001 1.94270 A18 1.87242 0.00000 -0.00000 0.00000 -0.00000 1.87242 A19 1.96416 0.00000 0.00000 0.00002 0.00002 1.96418 A20 1.96461 -0.00000 0.00000 -0.00003 -0.00003 1.96458 A21 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 A22 1.94192 0.00000 0.00001 0.00001 0.00001 1.94193 A23 1.87197 0.00000 -0.00000 0.00003 0.00003 1.87200 A24 1.87203 -0.00000 -0.00000 -0.00004 -0.00004 1.87199 D1 -2.82560 0.00000 0.00004 -0.00032 -0.00028 -2.82588 D2 -0.61271 0.00000 0.00005 -0.00032 -0.00027 -0.61298 D3 1.42330 -0.00000 0.00004 -0.00037 -0.00033 1.42297 D4 0.61906 -0.00000 -0.00005 -0.00033 -0.00037 0.61869 D5 2.83195 -0.00000 -0.00003 -0.00033 -0.00036 2.83158 D6 -1.41523 -0.00000 -0.00004 -0.00038 -0.00042 -1.41565 D7 -1.10280 -0.00000 -0.00000 -0.00034 -0.00035 -1.10315 D8 1.11008 -0.00000 0.00001 -0.00035 -0.00034 1.10974 D9 -3.13710 -0.00000 0.00000 -0.00040 -0.00040 -3.13749 D10 2.82000 -0.00000 -0.00004 -0.00014 -0.00018 2.81982 D11 -1.42966 -0.00000 -0.00005 -0.00016 -0.00021 -1.42987 D12 0.60689 -0.00000 -0.00006 -0.00014 -0.00020 0.60669 D13 -0.62456 0.00000 0.00004 -0.00013 -0.00009 -0.62465 D14 1.40896 -0.00000 0.00003 -0.00015 -0.00012 1.40884 D15 -2.83767 -0.00000 0.00002 -0.00013 -0.00011 -2.83778 D16 1.09621 0.00000 -0.00001 -0.00011 -0.00012 1.09609 D17 3.12973 0.00000 -0.00001 -0.00013 -0.00014 3.12958 D18 -1.11690 0.00000 -0.00002 -0.00012 -0.00013 -1.11704 D19 -2.82621 0.00000 0.00003 -0.00028 -0.00025 -2.82647 D20 -0.61487 0.00000 0.00004 -0.00028 -0.00024 -0.61512 D21 1.42120 -0.00000 0.00003 -0.00033 -0.00030 1.42090 D22 0.61814 -0.00000 -0.00005 -0.00029 -0.00034 0.61780 D23 2.82948 -0.00000 -0.00004 -0.00028 -0.00033 2.82915 D24 -1.41763 -0.00000 -0.00005 -0.00034 -0.00039 -1.41802 D25 -1.10298 -0.00000 -0.00001 -0.00029 -0.00030 -1.10328 D26 1.10835 0.00000 -0.00000 -0.00028 -0.00028 1.10807 D27 -3.13876 -0.00000 -0.00001 -0.00034 -0.00034 -3.13910 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-5.115767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4779 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4779 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4782 -DE/DX = 0.0 ! ! R4 R(1,14) 2.952 -DE/DX = -0.0134 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1056 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1055 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2885 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2205 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.1335 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1879 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.0344 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.999 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5429 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5968 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.4292 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3054 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2199 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2787 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5328 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4564 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6179 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1738 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.3081 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2819 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.538 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5636 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5019 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2636 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2562 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.8947 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.1058 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.5489 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.4697 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.2586 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.0867 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.186 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.6029 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7424 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.5741 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.9137 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.7723 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.7847 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.7276 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.5864 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.808 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.3202 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.9938 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.93 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.2297 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.4287 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.4168 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.1171 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.2244 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1963 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.504 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170557 -0.303961 0.105093 2 6 0 -0.025234 -0.044601 1.552739 3 1 0 1.017850 -0.022402 1.870981 4 1 0 -0.556508 0.852445 1.873171 5 1 0 -0.502537 -0.906034 2.055288 6 6 0 -1.446751 0.024916 -0.563805 7 1 0 -1.343878 0.099058 -1.647145 8 1 0 -2.116527 -0.830038 -0.357282 9 1 0 -1.920590 0.915354 -0.148807 10 6 0 0.778386 -1.219601 -0.562778 11 1 0 0.783651 -1.098446 -1.646741 12 1 0 1.786438 -1.150054 -0.152067 13 1 0 0.406468 -2.238401 -0.348426 14 17 0 1.223628 2.186059 -0.753073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477858 0.000000 3 H 2.147078 1.090777 0.000000 4 H 2.147634 1.090697 1.801101 0.000000 5 H 2.067839 1.105640 1.768149 1.768708 0.000000 6 C 1.477924 2.550550 3.464777 2.723268 2.935618 7 H 2.146962 3.463917 4.239071 3.685128 3.927604 8 H 2.068176 2.939150 3.929600 3.199896 2.903659 9 H 2.147979 2.721975 3.686917 2.439891 3.191608 10 C 1.478155 2.549871 2.722832 3.465424 2.931443 11 H 2.147241 3.464326 3.686067 4.241672 3.923814 12 H 2.147518 2.722232 2.440297 3.687952 3.189258 13 H 2.068984 2.934885 3.195341 3.926340 2.894708 14 Cl 2.980000 3.442712 3.435884 3.441593 4.519687 6 7 8 9 10 6 C 0.000000 7 H 1.090736 0.000000 8 H 1.105530 1.767471 0.000000 9 H 1.090700 1.801098 1.768686 0.000000 10 C 2.549522 2.723732 2.928227 3.466104 0.000000 11 H 2.722019 2.441392 3.185244 3.689460 1.090725 12 H 3.464621 3.687061 3.921436 4.243581 1.090729 13 H 2.933158 3.195950 2.889476 3.924439 1.105542 14 Cl 3.440536 3.427393 4.517757 3.444696 3.439909 11 12 13 14 11 H 0.000000 12 H 1.800638 0.000000 13 H 1.768442 1.768438 0.000000 14 Cl 3.432229 3.436221 4.517447 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4377040 1.8742598 1.8738568 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.3929257660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.170557 -0.303961 0.105093 2 C 2 1.9255 1.100 -0.025234 -0.044601 1.552739 3 H 3 1.4430 1.100 1.017850 -0.022402 1.870981 4 H 4 1.4430 1.100 -0.556508 0.852445 1.873171 5 H 5 1.4430 1.100 -0.502537 -0.906034 2.055288 6 C 6 1.9255 1.100 -1.446751 0.024916 -0.563805 7 H 7 1.4430 1.100 -1.343878 0.099058 -1.647145 8 H 8 1.4430 1.100 -2.116527 -0.830038 -0.357282 9 H 9 1.4430 1.100 -1.920590 0.915354 -0.148807 10 C 10 1.9255 1.100 0.778386 -1.219601 -0.562778 11 H 11 1.4430 1.100 0.783651 -1.098446 -1.646741 12 H 12 1.4430 1.100 1.786438 -1.150054 -0.152067 13 H 13 1.4430 1.100 0.406468 -2.238401 -0.348426 14 Cl 14 1.9735 1.100 1.223628 2.186059 -0.753073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006624 0.011860 -0.004076 Rot= 1.000000 -0.000007 -0.000000 -0.000007 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4370547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 1191 1108. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-13 for 856 671. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -618.025066509 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005471753 0.009771856 -0.003370562 2 6 0.000222055 0.000402967 -0.000361876 3 1 0.000014440 -0.000050089 0.000036487 4 1 -0.000048428 0.000000185 0.000028274 5 1 -0.000029197 -0.000023566 -0.000075152 6 6 0.000442803 0.000418231 -0.000054805 7 1 -0.000009994 -0.000025522 -0.000040158 8 1 0.000063186 -0.000017144 0.000019501 9 1 -0.000033180 0.000008887 0.000021246 10 6 0.000108324 0.000574332 -0.000059792 11 1 -0.000015586 -0.000044932 -0.000029267 12 1 0.000024810 -0.000029044 0.000038894 13 1 -0.000057074 0.000036293 0.000038020 14 17 -0.006153911 -0.011022455 0.003809190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011022455 RMS 0.002724500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186154 RMS 0.001650806 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 40 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00359 0.00416 0.00420 0.02107 0.05126 Eigenvalues --- 0.05148 0.05187 0.06152 0.06174 0.06175 Eigenvalues --- 0.08432 0.08457 0.15984 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16042 Eigenvalues --- 0.16805 0.23877 0.23942 0.29748 0.29771 Eigenvalues --- 0.31590 0.34018 0.34060 0.34280 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34533 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11180912D-05 EMin= 3.59392565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204968 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79275 -0.00029 0.00000 -0.00113 -0.00113 2.79162 R2 2.79287 -0.00029 0.00000 -0.00115 -0.00115 2.79172 R3 2.79331 -0.00029 0.00000 -0.00106 -0.00106 2.79224 R4 5.63138 -0.01319 0.00000 0.00000 -0.00000 5.63138 R5 2.06127 0.00003 0.00000 0.00001 0.00001 2.06128 R6 2.06112 0.00003 0.00000 0.00001 0.00001 2.06112 R7 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08958 R8 2.06119 0.00003 0.00000 0.00002 0.00002 2.06121 R9 2.08915 -0.00001 0.00000 0.00024 0.00024 2.08939 R10 2.06112 0.00003 0.00000 -0.00001 -0.00001 2.06112 R11 2.06117 0.00003 0.00000 -0.00000 -0.00000 2.06117 R12 2.06118 0.00004 0.00000 0.00002 0.00002 2.06120 R13 2.08917 -0.00001 0.00000 0.00022 0.00022 2.08939 A1 2.08197 0.00001 0.00000 0.00092 0.00090 2.08287 A2 2.08079 0.00001 0.00000 0.00078 0.00077 2.08156 A3 1.66036 -0.00005 0.00000 -0.00275 -0.00275 1.65761 A4 2.08025 0.00003 0.00000 0.00091 0.00089 2.08114 A5 1.65862 -0.00006 0.00000 -0.00292 -0.00292 1.65570 A6 1.65804 -0.00006 0.00000 -0.00296 -0.00296 1.65508 A7 1.96427 0.00004 0.00000 0.00032 0.00032 1.96459 A8 1.96516 0.00004 0.00000 0.00034 0.00034 1.96550 A9 1.84009 -0.00013 0.00000 -0.00065 -0.00065 1.83944 A10 1.94265 0.00000 0.00000 0.00079 0.00079 1.94344 A11 1.87137 0.00002 0.00000 -0.00051 -0.00051 1.87086 A12 1.87232 0.00002 0.00000 -0.00047 -0.00047 1.87186 A13 1.96406 0.00004 0.00000 0.00024 0.00024 1.96430 A14 1.84057 -0.00013 0.00000 -0.00063 -0.00063 1.83993 A15 1.96557 0.00003 0.00000 0.00040 0.00040 1.96597 A16 1.87051 0.00002 0.00000 -0.00060 -0.00060 1.86991 A17 1.94270 -0.00000 0.00000 0.00076 0.00076 1.94346 A18 1.87242 0.00003 0.00000 -0.00034 -0.00034 1.87208 A19 1.96418 0.00005 0.00000 0.00040 0.00040 1.96459 A20 1.96458 0.00002 0.00000 0.00014 0.00014 1.96472 A21 1.84136 -0.00013 0.00000 -0.00054 -0.00054 1.84082 A22 1.94193 0.00000 0.00000 0.00071 0.00071 1.94264 A23 1.87200 0.00002 0.00000 -0.00041 -0.00041 1.87160 A24 1.87199 0.00003 0.00000 -0.00047 -0.00047 1.87153 D1 -2.82588 0.00007 0.00000 0.00361 0.00361 -2.82227 D2 -0.61298 0.00013 0.00000 0.00522 0.00522 -0.60776 D3 1.42297 0.00010 0.00000 0.00444 0.00444 1.42741 D4 0.61869 -0.00014 0.00000 -0.00611 -0.00611 0.61258 D5 2.83158 -0.00007 0.00000 -0.00449 -0.00449 2.82709 D6 -1.41565 -0.00010 0.00000 -0.00527 -0.00527 -1.42093 D7 -1.10315 -0.00004 0.00000 -0.00122 -0.00122 -1.10437 D8 1.10974 0.00003 0.00000 0.00040 0.00040 1.11014 D9 -3.13749 -0.00000 0.00000 -0.00038 -0.00038 -3.13788 D10 2.81982 -0.00007 0.00000 -0.00516 -0.00516 2.81465 D11 -1.42987 -0.00010 0.00000 -0.00614 -0.00614 -1.43601 D12 0.60669 -0.00013 0.00000 -0.00672 -0.00672 0.59997 D13 -0.62465 0.00013 0.00000 0.00453 0.00453 -0.62012 D14 1.40884 0.00010 0.00000 0.00355 0.00355 1.41239 D15 -2.83778 0.00007 0.00000 0.00297 0.00297 -2.83481 D16 1.09609 0.00003 0.00000 -0.00044 -0.00044 1.09565 D17 3.12958 -0.00000 0.00000 -0.00141 -0.00141 3.12817 D18 -1.11704 -0.00003 0.00000 -0.00200 -0.00200 -1.11903 D19 -2.82647 0.00006 0.00000 0.00249 0.00249 -2.82397 D20 -0.61512 0.00013 0.00000 0.00391 0.00391 -0.61120 D21 1.42090 0.00009 0.00000 0.00310 0.00310 1.42400 D22 0.61780 -0.00014 0.00000 -0.00721 -0.00721 0.61059 D23 2.82915 -0.00008 0.00000 -0.00579 -0.00579 2.82336 D24 -1.41802 -0.00011 0.00000 -0.00661 -0.00661 -1.42463 D25 -1.10328 -0.00003 0.00000 -0.00227 -0.00227 -1.10555 D26 1.10807 0.00003 0.00000 -0.00085 -0.00085 1.10722 D27 -3.13910 -0.00000 0.00000 -0.00167 -0.00167 -3.14077 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006639 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-5.558628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172494 -0.307241 0.106242 2 6 0 -0.025171 -0.044479 1.552463 3 1 0 1.018223 -0.022796 1.869741 4 1 0 -0.556086 0.853150 1.871866 5 1 0 -0.502460 -0.904797 2.057192 6 6 0 -1.446423 0.025316 -0.563805 7 1 0 -1.342068 0.100602 -1.646933 8 1 0 -2.117736 -0.829196 -0.359777 9 1 0 -1.919867 0.915416 -0.147642 10 6 0 0.778286 -1.219261 -0.562721 11 1 0 0.782027 -1.098285 -1.646709 12 1 0 1.786382 -1.147491 -0.152466 13 1 0 0.409230 -2.239190 -0.348197 14 17 0 1.221995 2.182546 -0.752107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477261 0.000000 3 H 2.146775 1.090783 0.000000 4 H 2.147342 1.090700 1.801593 0.000000 5 H 2.066920 1.105760 1.767920 1.768503 0.000000 6 C 1.477313 2.550181 3.463950 2.722224 2.936972 7 H 2.146593 3.462860 4.237122 3.683211 3.928908 8 H 2.067263 2.941304 3.931319 3.201448 2.908019 9 H 2.147711 2.720593 3.685438 2.437660 3.191162 10 C 1.477591 2.549443 2.721392 3.464485 2.933112 11 H 2.147021 3.463637 3.684819 4.240167 3.925077 12 H 2.147125 2.721240 2.438100 3.686142 3.190657 13 H 2.068174 2.935638 3.194139 3.927223 2.897875 14 Cl 2.980000 3.438910 3.432075 3.437164 4.516369 6 7 8 9 10 6 C 0.000000 7 H 1.090745 0.000000 8 H 1.105657 1.767188 0.000000 9 H 1.090697 1.801569 1.768565 0.000000 10 C 2.549177 2.722766 2.929212 3.465425 0.000000 11 H 2.720506 2.439080 3.183902 3.688147 1.090724 12 H 3.463482 3.684884 3.922554 4.241686 1.090742 13 H 2.935630 3.198185 2.893748 3.926379 1.105657 14 Cl 3.436503 3.421933 4.514234 3.441263 3.435846 11 12 13 14 11 H 0.000000 12 H 1.801086 0.000000 13 H 1.768269 1.768238 0.000000 14 Cl 3.428955 3.430342 4.513920 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4386766 1.8776614 1.8772526 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 213.4939456959 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.172494 -0.307241 0.106242 2 C 2 1.9255 1.100 -0.025171 -0.044479 1.552463 3 H 3 1.4430 1.100 1.018223 -0.022796 1.869741 4 H 4 1.4430 1.100 -0.556086 0.853150 1.871866 5 H 5 1.4430 1.100 -0.502460 -0.904797 2.057192 6 C 6 1.9255 1.100 -1.446423 0.025316 -0.563805 7 H 7 1.4430 1.100 -1.342068 0.100602 -1.646933 8 H 8 1.4430 1.100 -2.117736 -0.829196 -0.359777 9 H 9 1.4430 1.100 -1.919867 0.915416 -0.147642 10 C 10 1.9255 1.100 0.778286 -1.219261 -0.562721 11 H 11 1.4430 1.100 0.782027 -1.098285 -1.646709 12 H 12 1.4430 1.100 1.786382 -1.147491 -0.152466 13 H 13 1.4430 1.100 0.409230 -2.239190 -0.348197 14 Cl 14 1.9735 1.100 1.221995 2.182546 -0.752107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.06D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001371 -0.002528 0.000796 Rot= 1.000000 0.000019 -0.000002 0.000041 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1187. Iteration 1 A*A^-1 deviation from orthogonality is 1.20D-15 for 816 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1187. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-13 for 762 672. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -618.025072110 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006079544 0.010831632 -0.003744336 2 6 0.000004506 -0.000010277 0.000004904 3 1 -0.000010318 -0.000008373 0.000007992 4 1 -0.000004773 -0.000001123 -0.000000976 5 1 -0.000020989 0.000003011 -0.000003648 6 6 0.000002627 0.000014845 -0.000006625 7 1 0.000010498 0.000009267 -0.000004974 8 1 0.000000741 0.000010033 -0.000010741 9 1 0.000006032 0.000008155 -0.000007472 10 6 -0.000005672 0.000006724 -0.000012492 11 1 0.000006057 -0.000002375 0.000005559 12 1 -0.000002849 -0.000007739 0.000011305 13 1 -0.000004004 -0.000004077 0.000009377 14 17 -0.006061400 -0.010849704 0.003752127 ------------------------------------------------------------------- Cartesian Forces: Max 0.010849704 RMS 0.002831971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012982093 RMS 0.001622764 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 40 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.60D-06 DEPred=-5.56D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7721D-02 Trust test= 1.01D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00416 0.00420 0.02105 0.05120 Eigenvalues --- 0.05143 0.05179 0.06157 0.06178 0.06180 Eigenvalues --- 0.08443 0.08468 0.15984 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16042 Eigenvalues --- 0.16797 0.23937 0.24004 0.29756 0.29770 Eigenvalues --- 0.31596 0.34018 0.34060 0.34279 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38947337D-08 EMin= 3.56339588D-03 Quartic linear search produced a step of 0.00826. Iteration 1 RMS(Cart)= 0.00032567 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79162 0.00000 -0.00001 0.00001 0.00000 2.79162 R2 2.79172 0.00000 -0.00001 0.00001 0.00000 2.79172 R3 2.79224 -0.00000 -0.00001 -0.00002 -0.00002 2.79222 R4 5.63138 -0.01298 -0.00000 0.00000 0.00000 5.63138 R5 2.06128 -0.00000 0.00000 -0.00000 -0.00000 2.06128 R6 2.06112 0.00000 0.00000 0.00000 0.00000 2.06113 R7 2.08958 -0.00000 0.00000 -0.00000 -0.00000 2.08958 R8 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R9 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 R10 2.06112 -0.00000 -0.00000 0.00000 0.00000 2.06112 R11 2.06117 -0.00000 -0.00000 -0.00001 -0.00001 2.06116 R12 2.06120 0.00000 0.00000 0.00000 0.00000 2.06121 R13 2.08939 0.00000 0.00000 0.00001 0.00001 2.08940 A1 2.08287 -0.00001 0.00001 -0.00003 -0.00002 2.08285 A2 2.08156 -0.00000 0.00001 -0.00001 -0.00000 2.08156 A3 1.65761 0.00000 -0.00002 0.00001 -0.00002 1.65759 A4 2.08114 0.00001 0.00001 0.00004 0.00004 2.08119 A5 1.65570 -0.00000 -0.00002 -0.00003 -0.00005 1.65565 A6 1.65508 0.00000 -0.00002 0.00003 0.00000 1.65508 A7 1.96459 0.00000 0.00000 0.00004 0.00004 1.96463 A8 1.96550 -0.00000 0.00000 -0.00004 -0.00004 1.96546 A9 1.83944 -0.00000 -0.00001 0.00002 0.00001 1.83945 A10 1.94344 -0.00000 0.00001 -0.00000 0.00000 1.94344 A11 1.87086 0.00000 -0.00000 0.00004 0.00004 1.87090 A12 1.87186 -0.00000 -0.00000 -0.00005 -0.00006 1.87180 A13 1.96430 0.00000 0.00000 -0.00000 0.00000 1.96430 A14 1.83993 -0.00000 -0.00001 0.00001 0.00000 1.83994 A15 1.96597 0.00000 0.00000 0.00000 0.00001 1.96597 A16 1.86991 0.00000 -0.00000 -0.00000 -0.00001 1.86991 A17 1.94346 -0.00000 0.00001 -0.00000 0.00000 1.94346 A18 1.87208 0.00000 -0.00000 -0.00001 -0.00001 1.87207 A19 1.96459 0.00000 0.00000 0.00005 0.00005 1.96464 A20 1.96472 -0.00000 0.00000 -0.00005 -0.00005 1.96467 A21 1.84082 -0.00000 -0.00000 -0.00001 -0.00001 1.84081 A22 1.94264 0.00000 0.00001 0.00002 0.00002 1.94266 A23 1.87160 0.00000 -0.00000 0.00005 0.00005 1.87164 A24 1.87153 -0.00000 -0.00000 -0.00006 -0.00006 1.87146 D1 -2.82227 0.00000 0.00003 -0.00049 -0.00046 -2.82273 D2 -0.60776 0.00000 0.00004 -0.00049 -0.00045 -0.60821 D3 1.42741 -0.00000 0.00004 -0.00057 -0.00053 1.42688 D4 0.61258 -0.00000 -0.00005 -0.00049 -0.00054 0.61204 D5 2.82709 -0.00000 -0.00004 -0.00049 -0.00053 2.82656 D6 -1.42093 -0.00001 -0.00004 -0.00057 -0.00061 -1.42154 D7 -1.10437 -0.00000 -0.00001 -0.00052 -0.00053 -1.10490 D8 1.11014 -0.00000 0.00000 -0.00053 -0.00052 1.10961 D9 -3.13788 -0.00001 -0.00000 -0.00060 -0.00060 -3.13848 D10 2.81465 -0.00000 -0.00004 -0.00006 -0.00010 2.81455 D11 -1.43601 -0.00000 -0.00005 -0.00006 -0.00011 -1.43612 D12 0.59997 -0.00000 -0.00006 -0.00006 -0.00012 0.59985 D13 -0.62012 -0.00000 0.00004 -0.00007 -0.00003 -0.62016 D14 1.41239 -0.00000 0.00003 -0.00006 -0.00003 1.41236 D15 -2.83481 -0.00000 0.00002 -0.00007 -0.00004 -2.83485 D16 1.09565 0.00000 -0.00000 -0.00005 -0.00005 1.09560 D17 3.12817 0.00000 -0.00001 -0.00004 -0.00005 3.12812 D18 -1.11903 0.00000 -0.00002 -0.00005 -0.00006 -1.11910 D19 -2.82397 -0.00000 0.00002 -0.00055 -0.00053 -2.82450 D20 -0.61120 -0.00000 0.00003 -0.00053 -0.00049 -0.61170 D21 1.42400 -0.00001 0.00003 -0.00063 -0.00060 1.42340 D22 0.61059 -0.00000 -0.00006 -0.00053 -0.00059 0.60999 D23 2.82336 0.00000 -0.00005 -0.00051 -0.00056 2.82279 D24 -1.42463 -0.00001 -0.00005 -0.00061 -0.00067 -1.42530 D25 -1.10555 -0.00000 -0.00002 -0.00052 -0.00054 -1.10610 D26 1.10722 0.00000 -0.00001 -0.00051 -0.00051 1.10670 D27 -3.14077 -0.00000 -0.00001 -0.00061 -0.00062 -3.14139 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.232073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4773 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4776 -DE/DX = 0.0 ! ! R4 R(1,14) 2.98 -DE/DX = -0.013 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1058 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1057 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3396 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2646 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.9741 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.2408 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.8649 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.8291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5625 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6146 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3924 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3509 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1924 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2495 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5461 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4205 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6415 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1381 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.3519 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2626 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5625 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5699 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4711 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3051 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2346 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2306 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.7041 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.8221 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.7846 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.0983 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.9803 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.413 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2758 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.6063 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7871 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.2678 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -82.2775 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.3757 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.5305 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9241 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.4226 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.7763 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.2309 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.1158 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.8016 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.0193 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.5891 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 34.984 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.7664 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.6253 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.3435 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.4388 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173428 -0.308955 0.106794 2 6 0 -0.026115 -0.046228 1.553024 3 1 0 1.017245 -0.025030 1.870441 4 1 0 -0.556649 0.851665 1.872320 5 1 0 -0.503926 -0.906264 2.057740 6 6 0 -1.447353 0.023663 -0.563234 7 1 0 -1.342984 0.099078 -1.646351 8 1 0 -2.118661 -0.830881 -0.359322 9 1 0 -1.920826 0.913701 -0.146969 10 6 0 0.777388 -1.220902 -0.562190 11 1 0 0.780780 -1.100299 -1.646218 12 1 0 1.785576 -1.148702 -0.152230 13 1 0 0.408729 -2.240874 -0.347155 14 17 0 1.234064 2.204322 -0.759501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477263 0.000000 3 H 2.146804 1.090781 0.000000 4 H 2.147319 1.090701 1.801594 0.000000 5 H 2.066929 1.105760 1.767941 1.768467 0.000000 6 C 1.477315 2.550167 3.464014 2.722291 2.936720 7 H 2.146596 3.462840 4.237206 3.683172 3.928743 8 H 2.067269 2.941343 3.931304 3.201730 2.907790 9 H 2.147716 2.720546 3.685570 2.437695 3.190709 10 C 1.477578 2.549432 2.721274 3.464395 2.933393 11 H 2.147042 3.463711 3.684971 4.240164 3.925229 12 H 2.147083 2.721317 2.438067 3.685959 3.191326 13 H 2.068160 2.935344 3.193430 3.927063 2.897869 14 Cl 3.008000 3.464216 3.454506 3.458731 4.542378 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.105658 1.767185 0.000000 9 H 1.090697 1.801571 1.768558 0.000000 10 C 2.549200 2.722817 2.929227 3.465444 0.000000 11 H 2.720427 2.439033 3.183621 3.688173 1.090721 12 H 3.463409 3.684732 3.922623 4.241575 1.090744 13 H 2.935960 3.198716 2.894120 3.926608 1.105664 14 Cl 3.461761 3.443796 4.540194 3.463269 3.461162 11 12 13 14 11 H 0.000000 12 H 1.801099 0.000000 13 H 1.768303 1.768204 0.000000 14 Cl 3.451413 3.451915 4.539931 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4386741 1.8517224 1.8513363 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.8469092017 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.173428 -0.308955 0.106794 2 C 2 1.9255 1.100 -0.026115 -0.046228 1.553024 3 H 3 1.4430 1.100 1.017245 -0.025030 1.870441 4 H 4 1.4430 1.100 -0.556649 0.851665 1.872320 5 H 5 1.4430 1.100 -0.503926 -0.906264 2.057740 6 C 6 1.9255 1.100 -1.447353 0.023663 -0.563234 7 H 7 1.4430 1.100 -1.342984 0.099078 -1.646351 8 H 8 1.4430 1.100 -2.118661 -0.830881 -0.359322 9 H 9 1.4430 1.100 -1.920826 0.913701 -0.146969 10 C 10 1.9255 1.100 0.777388 -1.220902 -0.562190 11 H 11 1.4430 1.100 0.780780 -1.100299 -1.646218 12 H 12 1.4430 1.100 1.785576 -1.148702 -0.152230 13 H 13 1.4430 1.100 0.408729 -2.240874 -0.347155 14 Cl 14 1.9735 1.100 1.234064 2.204322 -0.759501 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006619 0.011870 -0.004080 Rot= 1.000000 -0.000015 0.000001 -0.000012 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 893 664. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-13 for 788 672. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -618.024391486 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005302298 0.009463596 -0.003267841 2 6 0.000213236 0.000375992 -0.000347219 3 1 0.000012846 -0.000052131 0.000040287 4 1 -0.000048556 0.000004166 0.000027322 5 1 -0.000030327 -0.000018881 -0.000071799 6 6 0.000422076 0.000399135 -0.000054120 7 1 -0.000009002 -0.000023421 -0.000040132 8 1 0.000060669 -0.000015461 0.000019416 9 1 -0.000030947 0.000011371 0.000020160 10 6 0.000100665 0.000560376 -0.000067422 11 1 -0.000015365 -0.000057020 -0.000028779 12 1 0.000024294 -0.000033890 0.000039381 13 1 -0.000053473 0.000033754 0.000041759 14 17 -0.005948415 -0.010647584 0.003688986 ------------------------------------------------------------------- Cartesian Forces: Max 0.010647584 RMS 0.002635509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012742164 RMS 0.001595128 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 41 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00356 0.00416 0.00420 0.02105 0.05120 Eigenvalues --- 0.05143 0.05179 0.06158 0.06178 0.06180 Eigenvalues --- 0.08443 0.08467 0.15984 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16042 Eigenvalues --- 0.16797 0.23938 0.24004 0.29756 0.29770 Eigenvalues --- 0.31596 0.34018 0.34060 0.34279 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34405 0.34543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01184930D-05 EMin= 3.56340253D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00220719 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79162 -0.00027 0.00000 -0.00106 -0.00106 2.79056 R2 2.79172 -0.00028 0.00000 -0.00109 -0.00109 2.79063 R3 2.79222 -0.00027 0.00000 -0.00102 -0.00102 2.79120 R4 5.68430 -0.01274 0.00000 0.00000 -0.00000 5.68430 R5 2.06128 0.00003 0.00000 0.00001 0.00001 2.06129 R6 2.06113 0.00003 0.00000 0.00002 0.00002 2.06115 R7 2.08958 -0.00001 0.00000 0.00020 0.00020 2.08979 R8 2.06121 0.00003 0.00000 0.00002 0.00002 2.06123 R9 2.08939 -0.00001 0.00000 0.00023 0.00023 2.08962 R10 2.06112 0.00003 0.00000 0.00000 0.00000 2.06112 R11 2.06116 0.00003 0.00000 -0.00001 -0.00001 2.06116 R12 2.06121 0.00003 0.00000 0.00003 0.00003 2.06124 R13 2.08940 -0.00001 0.00000 0.00022 0.00022 2.08962 A1 2.08285 0.00001 0.00000 0.00080 0.00078 2.08363 A2 2.08156 0.00001 0.00000 0.00070 0.00069 2.08225 A3 1.65759 -0.00006 0.00000 -0.00267 -0.00266 1.65493 A4 2.08119 0.00003 0.00000 0.00088 0.00087 2.08206 A5 1.65565 -0.00006 0.00000 -0.00281 -0.00281 1.65284 A6 1.65508 -0.00005 0.00000 -0.00269 -0.00268 1.65240 A7 1.96463 0.00004 0.00000 0.00038 0.00038 1.96501 A8 1.96546 0.00003 0.00000 0.00027 0.00027 1.96573 A9 1.83945 -0.00013 0.00000 -0.00060 -0.00060 1.83885 A10 1.94344 0.00000 0.00000 0.00076 0.00076 1.94420 A11 1.87090 0.00002 0.00000 -0.00047 -0.00047 1.87043 A12 1.87180 0.00002 0.00000 -0.00052 -0.00052 1.87128 A13 1.96430 0.00004 0.00000 0.00024 0.00024 1.96454 A14 1.83994 -0.00013 0.00000 -0.00061 -0.00061 1.83933 A15 1.96597 0.00003 0.00000 0.00038 0.00038 1.96635 A16 1.86991 0.00002 0.00000 -0.00057 -0.00057 1.86933 A17 1.94346 -0.00000 0.00000 0.00073 0.00073 1.94419 A18 1.87207 0.00003 0.00000 -0.00034 -0.00034 1.87173 A19 1.96464 0.00006 0.00000 0.00055 0.00055 1.96518 A20 1.96467 0.00002 0.00000 0.00011 0.00011 1.96478 A21 1.84081 -0.00013 0.00000 -0.00059 -0.00059 1.84021 A22 1.94266 -0.00000 0.00000 0.00074 0.00074 1.94340 A23 1.87164 0.00001 0.00000 -0.00039 -0.00039 1.87125 A24 1.87146 0.00002 0.00000 -0.00059 -0.00059 1.87088 D1 -2.82273 0.00006 0.00000 0.00258 0.00258 -2.82015 D2 -0.60821 0.00013 0.00000 0.00415 0.00415 -0.60406 D3 1.42688 0.00009 0.00000 0.00330 0.00330 1.43018 D4 0.61204 -0.00013 0.00000 -0.00663 -0.00663 0.60541 D5 2.82656 -0.00006 0.00000 -0.00506 -0.00506 2.82150 D6 -1.42154 -0.00010 0.00000 -0.00591 -0.00591 -1.42744 D7 -1.10490 -0.00004 0.00000 -0.00210 -0.00210 -1.10700 D8 1.10961 0.00002 0.00000 -0.00052 -0.00052 1.10909 D9 -3.13848 -0.00001 0.00000 -0.00137 -0.00137 -3.13985 D10 2.81455 -0.00007 0.00000 -0.00487 -0.00488 2.80968 D11 -1.43612 -0.00010 0.00000 -0.00580 -0.00580 -1.44192 D12 0.59985 -0.00013 0.00000 -0.00639 -0.00639 0.59347 D13 -0.62016 0.00012 0.00000 0.00430 0.00430 -0.61585 D14 1.41236 0.00009 0.00000 0.00337 0.00337 1.41573 D15 -2.83485 0.00006 0.00000 0.00279 0.00279 -2.83206 D16 1.09560 0.00004 0.00000 -0.00029 -0.00029 1.09532 D17 3.12812 0.00000 0.00000 -0.00122 -0.00122 3.12690 D18 -1.11910 -0.00003 0.00000 -0.00180 -0.00180 -1.12090 D19 -2.82450 0.00005 0.00000 0.00107 0.00107 -2.82343 D20 -0.61170 0.00012 0.00000 0.00262 0.00262 -0.60907 D21 1.42340 0.00008 0.00000 0.00162 0.00162 1.42501 D22 0.60999 -0.00013 0.00000 -0.00812 -0.00812 0.60188 D23 2.82279 -0.00007 0.00000 -0.00656 -0.00657 2.81623 D24 -1.42530 -0.00010 0.00000 -0.00757 -0.00757 -1.43287 D25 -1.10610 -0.00004 0.00000 -0.00346 -0.00346 -1.10955 D26 1.10670 0.00003 0.00000 -0.00190 -0.00190 1.10480 D27 -3.14139 -0.00001 0.00000 -0.00291 -0.00291 3.13889 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006413 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-5.058749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175228 -0.312070 0.107805 2 6 0 -0.026082 -0.046253 1.552707 3 1 0 1.017501 -0.026381 1.869502 4 1 0 -0.555662 0.852613 1.870889 5 1 0 -0.504732 -0.904797 2.059402 6 6 0 -1.447000 0.024097 -0.563270 7 1 0 -1.341248 0.100688 -1.646179 8 1 0 -2.119754 -0.830045 -0.361787 9 1 0 -1.920115 0.913762 -0.145801 10 6 0 0.777354 -1.220520 -0.562237 11 1 0 0.778552 -1.101044 -1.646391 12 1 0 1.785793 -1.145439 -0.153365 13 1 0 0.412122 -2.241581 -0.345923 14 17 0 1.232341 2.201262 -0.758205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476702 0.000000 3 H 2.146578 1.090788 0.000000 4 H 2.147017 1.090713 1.802075 0.000000 5 H 2.066067 1.105868 1.767730 1.768225 0.000000 6 C 1.476737 2.549768 3.463335 2.721406 2.937536 7 H 2.146260 3.461810 4.235547 3.681346 3.929643 8 H 2.066397 2.943311 3.932797 3.203524 2.911364 9 H 2.147467 2.719177 3.684414 2.435675 3.189575 10 C 1.477041 2.549000 2.719741 3.463367 2.935373 11 H 2.146946 3.463272 3.684223 4.238887 3.926606 12 H 2.146699 2.720622 2.436094 3.684050 3.193862 13 H 2.067332 2.935351 3.190878 3.927455 2.900552 14 Cl 3.008000 3.460530 3.451579 3.453685 4.539156 6 7 8 9 10 6 C 0.000000 7 H 1.090753 0.000000 8 H 1.105781 1.766918 0.000000 9 H 1.090698 1.802030 1.768437 0.000000 10 C 2.548887 2.721948 2.930169 3.464812 0.000000 11 H 2.718855 2.436742 3.181796 3.687007 1.090719 12 H 3.462193 3.682351 3.923800 4.239590 1.090762 13 H 2.938855 3.201750 2.898807 3.928813 1.105781 14 Cl 3.457878 3.438644 4.536795 3.459867 3.457457 11 12 13 14 11 H 0.000000 12 H 1.801563 0.000000 13 H 1.768139 1.767930 0.000000 14 Cl 3.449641 3.445656 4.536694 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4396392 1.8548723 1.8544996 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.9417033818 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.175228 -0.312070 0.107805 2 C 2 1.9255 1.100 -0.026082 -0.046253 1.552707 3 H 3 1.4430 1.100 1.017501 -0.026381 1.869502 4 H 4 1.4430 1.100 -0.555662 0.852613 1.870889 5 H 5 1.4430 1.100 -0.504732 -0.904797 2.059402 6 C 6 1.9255 1.100 -1.447000 0.024097 -0.563270 7 H 7 1.4430 1.100 -1.341248 0.100688 -1.646179 8 H 8 1.4430 1.100 -2.119754 -0.830045 -0.361787 9 H 9 1.4430 1.100 -1.920115 0.913762 -0.145801 10 C 10 1.9255 1.100 0.777354 -1.220520 -0.562237 11 H 11 1.4430 1.100 0.778552 -1.101044 -1.646391 12 H 12 1.4430 1.100 1.785793 -1.145439 -0.153365 13 H 13 1.4430 1.100 0.412122 -2.241581 -0.345923 14 Cl 14 1.9735 1.100 1.232341 2.201262 -0.758205 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001338 -0.002303 0.000824 Rot= 1.000000 -0.000035 0.000012 0.000008 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4399563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1189. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1193 1112. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 4.90D-13 for 858 673. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -618.024396607 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005886470 0.010478771 -0.003628877 2 6 0.000009408 -0.000015494 0.000010219 3 1 -0.000011948 -0.000008290 0.000008351 4 1 -0.000003995 0.000000069 -0.000002366 5 1 -0.000024300 0.000006000 -0.000004222 6 6 -0.000000315 0.000016980 -0.000006357 7 1 0.000011719 0.000010363 -0.000004759 8 1 0.000001942 0.000009801 -0.000011649 9 1 0.000007135 0.000008858 -0.000008583 10 6 -0.000014700 0.000004714 -0.000020869 11 1 0.000006546 -0.000005514 0.000007537 12 1 -0.000002215 -0.000007710 0.000013382 13 1 -0.000002874 -0.000005445 0.000015855 14 17 -0.005862873 -0.010493102 0.003632338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010493102 RMS 0.002739917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012556747 RMS 0.001569600 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 41 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-06 DEPred=-5.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8409D-02 Trust test= 1.01D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00415 0.00420 0.02137 0.05115 Eigenvalues --- 0.05136 0.05169 0.06165 0.06182 0.06186 Eigenvalues --- 0.08450 0.08475 0.15983 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16045 Eigenvalues --- 0.16781 0.23992 0.24061 0.29767 0.29770 Eigenvalues --- 0.31620 0.34017 0.34061 0.34278 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.75718701D-08 EMin= 3.47109141D-03 Quartic linear search produced a step of 0.01298. Iteration 1 RMS(Cart)= 0.00055860 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79056 0.00001 -0.00001 0.00002 0.00000 2.79057 R2 2.79063 0.00000 -0.00001 0.00001 -0.00001 2.79062 R3 2.79120 -0.00001 -0.00001 -0.00003 -0.00004 2.79116 R4 5.68430 -0.01256 -0.00000 0.00000 0.00000 5.68430 R5 2.06129 -0.00000 0.00000 -0.00001 -0.00001 2.06129 R6 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R7 2.08979 -0.00000 0.00000 -0.00001 -0.00000 2.08978 R8 2.06123 -0.00000 0.00000 -0.00000 -0.00000 2.06122 R9 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08963 R10 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R11 2.06116 -0.00000 -0.00000 -0.00001 -0.00001 2.06115 R12 2.06124 0.00000 0.00000 0.00001 0.00001 2.06125 R13 2.08962 0.00000 0.00000 0.00002 0.00002 2.08964 A1 2.08363 -0.00000 0.00001 -0.00003 -0.00002 2.08361 A2 2.08225 -0.00000 0.00001 -0.00002 -0.00001 2.08224 A3 1.65493 -0.00000 -0.00003 -0.00004 -0.00007 1.65486 A4 2.08206 0.00001 0.00001 0.00004 0.00005 2.08211 A5 1.65284 -0.00000 -0.00004 -0.00003 -0.00007 1.65277 A6 1.65240 0.00001 -0.00003 0.00010 0.00007 1.65247 A7 1.96501 0.00001 0.00000 0.00005 0.00005 1.96506 A8 1.96573 -0.00001 0.00000 -0.00006 -0.00006 1.96567 A9 1.83885 0.00000 -0.00001 0.00003 0.00002 1.83887 A10 1.94420 -0.00000 0.00001 -0.00001 0.00000 1.94420 A11 1.87043 0.00000 -0.00001 0.00006 0.00005 1.87048 A12 1.87128 -0.00000 -0.00001 -0.00006 -0.00007 1.87121 A13 1.96454 -0.00000 0.00000 -0.00001 -0.00001 1.96454 A14 1.83933 -0.00000 -0.00001 0.00001 -0.00000 1.83933 A15 1.96635 0.00000 0.00000 0.00001 0.00001 1.96636 A16 1.86933 0.00000 -0.00001 -0.00000 -0.00001 1.86932 A17 1.94419 -0.00000 0.00001 -0.00000 0.00001 1.94420 A18 1.87173 0.00000 -0.00000 -0.00000 -0.00001 1.87173 A19 1.96518 0.00001 0.00001 0.00009 0.00010 1.96528 A20 1.96478 -0.00001 0.00000 -0.00008 -0.00007 1.96470 A21 1.84021 -0.00001 -0.00001 -0.00002 -0.00003 1.84019 A22 1.94340 0.00000 0.00001 0.00003 0.00004 1.94343 A23 1.87125 0.00000 -0.00001 0.00007 0.00007 1.87132 A24 1.87088 -0.00000 -0.00001 -0.00010 -0.00011 1.87077 D1 -2.82015 0.00000 0.00003 -0.00073 -0.00070 -2.82085 D2 -0.60406 0.00000 0.00005 -0.00075 -0.00069 -0.60475 D3 1.43018 -0.00000 0.00004 -0.00084 -0.00080 1.42939 D4 0.60541 0.00000 -0.00009 -0.00070 -0.00079 0.60462 D5 2.82150 0.00000 -0.00007 -0.00072 -0.00079 2.82072 D6 -1.42744 -0.00001 -0.00008 -0.00081 -0.00089 -1.42833 D7 -1.10700 -0.00000 -0.00003 -0.00080 -0.00082 -1.10782 D8 1.10909 -0.00001 -0.00001 -0.00081 -0.00082 1.10827 D9 -3.13985 -0.00001 -0.00002 -0.00091 -0.00093 -3.14077 D10 2.80968 -0.00000 -0.00006 -0.00018 -0.00024 2.80944 D11 -1.44192 -0.00000 -0.00008 -0.00018 -0.00026 -1.44218 D12 0.59347 -0.00000 -0.00008 -0.00018 -0.00026 0.59321 D13 -0.61585 -0.00000 0.00006 -0.00022 -0.00016 -0.61601 D14 1.41573 -0.00000 0.00004 -0.00022 -0.00018 1.41556 D15 -2.83206 -0.00000 0.00004 -0.00021 -0.00018 -2.83224 D16 1.09532 0.00000 -0.00000 -0.00011 -0.00011 1.09520 D17 3.12690 0.00000 -0.00002 -0.00011 -0.00013 3.12677 D18 -1.12090 0.00000 -0.00002 -0.00011 -0.00013 -1.12103 D19 -2.82343 -0.00000 0.00001 -0.00101 -0.00100 -2.82443 D20 -0.60907 0.00000 0.00003 -0.00097 -0.00093 -0.61001 D21 1.42501 -0.00001 0.00002 -0.00113 -0.00111 1.42390 D22 0.60188 -0.00000 -0.00011 -0.00097 -0.00108 0.60080 D23 2.81623 0.00000 -0.00009 -0.00093 -0.00101 2.81522 D24 -1.43287 -0.00001 -0.00010 -0.00109 -0.00119 -1.43406 D25 -1.10955 -0.00000 -0.00004 -0.00100 -0.00104 -1.11059 D26 1.10480 -0.00000 -0.00002 -0.00095 -0.00098 1.10382 D27 3.13889 -0.00001 -0.00004 -0.00112 -0.00116 3.13773 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-3.462038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4767 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4767 -DE/DX = 0.0 ! ! R3 R(1,10) 1.477 -DE/DX = 0.0 ! ! R4 R(1,14) 3.008 -DE/DX = -0.0126 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1058 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3832 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3041 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.8206 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.2931 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.701 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.6754 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5867 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6279 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3584 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3945 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1677 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2166 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.56 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3857 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6634 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.105 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.394 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2423 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5968 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5736 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4365 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3484 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2147 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.1933 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.5828 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.61 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.9435 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 34.6873 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.6601 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.7864 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.4264 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.5464 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.9001 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.9826 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -82.6162 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.0031 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2857 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.1155 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.2653 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.757 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.1582 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.2226 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.7705 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -34.8974 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.6473 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 34.4849 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.358 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -82.0974 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.5726 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.3004 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176163 -0.313796 0.108331 2 6 0 -0.027022 -0.048040 1.553247 3 1 0 1.016511 -0.028913 1.870242 4 1 0 -0.556008 0.851235 1.871269 5 1 0 -0.506462 -0.906152 2.059922 6 6 0 -1.447915 0.022471 -0.562722 7 1 0 -1.342107 0.099338 -1.645606 8 1 0 -2.120630 -0.831766 -0.361502 9 1 0 -1.921118 0.911996 -0.145052 10 6 0 0.776447 -1.222170 -0.561729 11 1 0 0.777002 -1.103425 -1.645959 12 1 0 1.785062 -1.146335 -0.153415 13 1 0 0.411893 -2.243281 -0.344456 14 17 0 1.244350 2.223130 -0.765422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476704 0.000000 3 H 2.146616 1.090786 0.000000 4 H 2.146982 1.090714 1.802076 0.000000 5 H 2.066081 1.105866 1.767760 1.768179 0.000000 6 C 1.476733 2.549752 3.463431 2.721518 2.937165 7 H 2.146253 3.461767 4.235648 3.681265 3.929409 8 H 2.066395 2.943414 3.932800 3.204029 2.911077 9 H 2.147472 2.719097 3.684614 2.435727 3.188859 10 C 1.477020 2.548974 2.719554 3.463224 2.935775 11 H 2.146991 3.463411 3.684509 4.238927 3.926799 12 H 2.146633 2.720771 2.436081 3.683780 3.194938 13 H 2.067302 2.934793 3.189652 3.927123 2.900400 14 Cl 3.036000 3.485804 3.474238 3.474985 4.565120 6 7 8 9 10 6 C 0.000000 7 H 1.090753 0.000000 8 H 1.105783 1.766912 0.000000 9 H 1.090699 1.802035 1.768435 0.000000 10 C 2.548906 2.722030 2.930113 3.464844 0.000000 11 H 2.718695 2.436651 3.181179 3.687072 1.090714 12 H 3.462048 3.682054 3.923860 4.239406 1.090767 13 H 2.939415 3.202714 2.899368 3.929182 1.105792 14 Cl 3.483142 3.460488 4.562744 3.481970 3.482889 11 12 13 14 11 H 0.000000 12 H 1.801585 0.000000 13 H 1.768187 1.767874 0.000000 14 Cl 3.472712 3.467019 4.562787 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4396569 1.8293631 1.8290086 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.3029073341 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.176163 -0.313796 0.108331 2 C 2 1.9255 1.100 -0.027022 -0.048040 1.553247 3 H 3 1.4430 1.100 1.016511 -0.028913 1.870242 4 H 4 1.4430 1.100 -0.556008 0.851235 1.871269 5 H 5 1.4430 1.100 -0.506462 -0.906152 2.059922 6 C 6 1.9255 1.100 -1.447915 0.022471 -0.562722 7 H 7 1.4430 1.100 -1.342107 0.099338 -1.645606 8 H 8 1.4430 1.100 -2.120630 -0.831766 -0.361502 9 H 9 1.4430 1.100 -1.921118 0.911996 -0.145052 10 C 10 1.9255 1.100 0.776447 -1.222170 -0.561729 11 H 11 1.4430 1.100 0.777002 -1.103425 -1.645959 12 H 12 1.4430 1.100 1.785062 -1.146335 -0.153415 13 H 13 1.4430 1.100 0.411893 -2.243281 -0.344456 14 Cl 14 1.9735 1.100 1.244350 2.223130 -0.765422 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006596 0.011897 -0.004036 Rot= 1.000000 -0.000036 0.000008 -0.000021 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 703 559. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-13 for 705 673. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023738955 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005132539 0.009157800 -0.003168452 2 6 0.000209950 0.000349936 -0.000326566 3 1 0.000009787 -0.000053974 0.000043932 4 1 -0.000049450 0.000004954 0.000027320 5 1 -0.000033758 -0.000014018 -0.000069130 6 6 0.000395514 0.000381505 -0.000049045 7 1 -0.000005731 -0.000019967 -0.000040962 8 1 0.000059513 -0.000014841 0.000016011 9 1 -0.000028847 0.000012984 0.000017681 10 6 0.000087515 0.000538529 -0.000080154 11 1 -0.000010069 -0.000054803 -0.000028995 12 1 0.000023771 -0.000038069 0.000040003 13 1 -0.000048748 0.000031603 0.000047434 14 17 -0.005741987 -0.010281639 0.003570924 ------------------------------------------------------------------- Cartesian Forces: Max 0.010281639 RMS 0.002547631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012305807 RMS 0.001540399 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00347 0.00415 0.00420 0.02137 0.05115 Eigenvalues --- 0.05136 0.05169 0.06165 0.06182 0.06186 Eigenvalues --- 0.08451 0.08475 0.15983 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16045 Eigenvalues --- 0.16781 0.23993 0.24062 0.29767 0.29770 Eigenvalues --- 0.31620 0.34017 0.34061 0.34278 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34404 0.34565 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.35766566D-06 EMin= 3.47110355D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00257481 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79057 -0.00025 0.00000 -0.00098 -0.00098 2.78959 R2 2.79062 -0.00026 0.00000 -0.00103 -0.00103 2.78959 R3 2.79116 -0.00025 0.00000 -0.00099 -0.00099 2.79017 R4 5.73721 -0.01231 0.00000 0.00000 0.00000 5.73721 R5 2.06129 0.00003 0.00000 0.00001 0.00001 2.06130 R6 2.06115 0.00004 0.00000 0.00004 0.00004 2.06119 R7 2.08978 -0.00002 0.00000 0.00018 0.00018 2.08996 R8 2.06122 0.00003 0.00000 0.00002 0.00002 2.06125 R9 2.08963 -0.00001 0.00000 0.00023 0.00023 2.08985 R10 2.06112 0.00003 0.00000 0.00000 0.00000 2.06113 R11 2.06115 0.00003 0.00000 -0.00001 -0.00001 2.06114 R12 2.06125 0.00003 0.00000 0.00005 0.00005 2.06130 R13 2.08964 -0.00001 0.00000 0.00023 0.00023 2.08988 A1 2.08361 0.00001 0.00000 0.00070 0.00069 2.08430 A2 2.08224 0.00001 0.00000 0.00064 0.00063 2.08287 A3 1.65486 -0.00006 0.00000 -0.00267 -0.00267 1.65219 A4 2.08211 0.00002 0.00000 0.00086 0.00084 2.08296 A5 1.65277 -0.00005 0.00000 -0.00270 -0.00269 1.65008 A6 1.65247 -0.00004 0.00000 -0.00242 -0.00242 1.65005 A7 1.96506 0.00005 0.00000 0.00046 0.00046 1.96552 A8 1.96567 0.00003 0.00000 0.00017 0.00017 1.96584 A9 1.83887 -0.00012 0.00000 -0.00054 -0.00054 1.83833 A10 1.94420 -0.00000 0.00000 0.00072 0.00072 1.94492 A11 1.87048 0.00002 0.00000 -0.00039 -0.00039 1.87009 A12 1.87121 0.00002 0.00000 -0.00060 -0.00060 1.87061 A13 1.96454 0.00004 0.00000 0.00022 0.00022 1.96475 A14 1.83933 -0.00013 0.00000 -0.00061 -0.00061 1.83872 A15 1.96636 0.00003 0.00000 0.00039 0.00039 1.96675 A16 1.86932 0.00002 0.00000 -0.00056 -0.00056 1.86876 A17 1.94420 -0.00000 0.00000 0.00071 0.00071 1.94491 A18 1.87173 0.00003 0.00000 -0.00032 -0.00032 1.87141 A19 1.96528 0.00007 0.00000 0.00068 0.00068 1.96597 A20 1.96470 0.00002 0.00000 0.00004 0.00004 1.96474 A21 1.84019 -0.00013 0.00000 -0.00064 -0.00064 1.83955 A22 1.94343 -0.00000 0.00000 0.00074 0.00074 1.94417 A23 1.87132 0.00002 0.00000 -0.00027 -0.00027 1.87104 A24 1.87077 0.00002 0.00000 -0.00074 -0.00074 1.87003 D1 -2.82085 0.00006 0.00000 0.00142 0.00142 -2.81943 D2 -0.60475 0.00012 0.00000 0.00293 0.00293 -0.60182 D3 1.42939 0.00009 0.00000 0.00197 0.00197 1.43136 D4 0.60462 -0.00012 0.00000 -0.00739 -0.00739 0.59723 D5 2.82072 -0.00006 0.00000 -0.00587 -0.00587 2.81484 D6 -1.42833 -0.00009 0.00000 -0.00683 -0.00683 -1.43516 D7 -1.10782 -0.00004 0.00000 -0.00314 -0.00314 -1.11097 D8 1.10827 0.00002 0.00000 -0.00163 -0.00163 1.10664 D9 -3.14077 -0.00001 0.00000 -0.00259 -0.00259 3.13983 D10 2.80944 -0.00006 0.00000 -0.00483 -0.00483 2.80461 D11 -1.44218 -0.00009 0.00000 -0.00575 -0.00575 -1.44793 D12 0.59321 -0.00012 0.00000 -0.00630 -0.00630 0.58690 D13 -0.61601 0.00012 0.00000 0.00394 0.00394 -0.61207 D14 1.41556 0.00008 0.00000 0.00301 0.00302 1.41857 D15 -2.83224 0.00006 0.00000 0.00247 0.00247 -2.82978 D16 1.09520 0.00004 0.00000 -0.00028 -0.00028 1.09492 D17 3.12677 0.00001 0.00000 -0.00121 -0.00121 3.12556 D18 -1.12103 -0.00002 0.00000 -0.00176 -0.00176 -1.12279 D19 -2.82443 0.00005 0.00000 -0.00023 -0.00023 -2.82466 D20 -0.61001 0.00012 0.00000 0.00138 0.00138 -0.60863 D21 1.42390 0.00008 0.00000 0.00013 0.00013 1.42403 D22 0.60080 -0.00013 0.00000 -0.00900 -0.00900 0.59179 D23 2.81522 -0.00006 0.00000 -0.00739 -0.00739 2.80783 D24 -1.43406 -0.00010 0.00000 -0.00864 -0.00864 -1.44270 D25 -1.11059 -0.00004 0.00000 -0.00462 -0.00462 -1.11521 D26 1.10382 0.00003 0.00000 -0.00301 -0.00301 1.10082 D27 3.13773 -0.00002 0.00000 -0.00426 -0.00426 3.13347 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007695 0.001800 NO RMS Displacement 0.002576 0.001200 NO Predicted change in Energy=-4.678330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177854 -0.316795 0.109205 2 6 0 -0.026978 -0.048191 1.552886 3 1 0 1.016686 -0.031360 1.869601 4 1 0 -0.554240 0.852573 1.869619 5 1 0 -0.508303 -0.904271 2.061415 6 6 0 -1.447562 0.022908 -0.562786 7 1 0 -1.340404 0.101145 -1.645451 8 1 0 -2.121558 -0.831070 -0.364112 9 1 0 -1.920546 0.911923 -0.143779 10 6 0 0.776446 -1.221764 -0.561900 11 1 0 0.774155 -1.105041 -1.646343 12 1 0 1.785503 -1.142323 -0.155305 13 1 0 0.415965 -2.243932 -0.342185 14 17 0 1.242529 2.220491 -0.763718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476187 0.000000 3 H 2.146484 1.090792 0.000000 4 H 2.146659 1.090733 1.802539 0.000000 5 H 2.065297 1.105961 1.767586 1.767879 0.000000 6 C 1.476187 2.549349 3.462942 2.720838 2.937396 7 H 2.145929 3.460744 4.234267 3.679458 3.929899 8 H 2.065550 2.945343 3.934156 3.206352 2.913954 9 H 2.147260 2.717737 3.683859 2.433945 3.186828 10 C 1.476495 2.548546 2.717898 3.462063 2.938224 11 H 2.146998 3.463208 3.684219 4.237791 3.928419 12 H 2.146214 2.720319 2.434248 3.681620 3.198760 13 H 2.066454 2.934071 3.185646 3.927049 2.902802 14 Cl 3.036000 3.482128 3.472205 3.469011 4.561899 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 1.105903 1.766651 0.000000 9 H 1.090701 1.802483 1.768326 0.000000 10 C 2.548611 2.721254 2.930903 3.464277 0.000000 11 H 2.717055 2.434388 3.178731 3.686090 1.090709 12 H 3.460710 3.679408 3.924998 4.237318 1.090791 13 H 2.942781 3.206667 2.904425 3.931675 1.105915 14 Cl 3.479415 3.455520 4.559472 3.478752 3.479523 11 12 13 14 11 H 0.000000 12 H 1.802056 0.000000 13 H 1.768106 1.767512 0.000000 14 Cl 3.472400 3.460275 4.559821 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4405989 1.8323124 1.8319727 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.3924326281 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177854 -0.316795 0.109205 2 C 2 1.9255 1.100 -0.026978 -0.048191 1.552886 3 H 3 1.4430 1.100 1.016686 -0.031360 1.869601 4 H 4 1.4430 1.100 -0.554240 0.852573 1.869619 5 H 5 1.4430 1.100 -0.508303 -0.904271 2.061415 6 C 6 1.9255 1.100 -1.447562 0.022908 -0.562786 7 H 7 1.4430 1.100 -1.340404 0.101145 -1.645451 8 H 8 1.4430 1.100 -2.121558 -0.831070 -0.364112 9 H 9 1.4430 1.100 -1.920546 0.911923 -0.143779 10 C 10 1.9255 1.100 0.776446 -1.221764 -0.561900 11 H 11 1.4430 1.100 0.774155 -1.105041 -1.646343 12 H 12 1.4430 1.100 1.785503 -1.142323 -0.155305 13 H 13 1.4430 1.100 0.415965 -2.243932 -0.342185 14 Cl 14 1.9735 1.100 1.242529 2.220491 -0.763718 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001320 -0.002116 0.000881 Rot= 1.000000 -0.000096 0.000028 -0.000024 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1210. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 846 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1210. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-13 for 859 674. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023743710 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005693117 0.010141606 -0.003508962 2 6 0.000014611 -0.000023348 0.000015086 3 1 -0.000014617 -0.000009541 0.000008374 4 1 -0.000004705 0.000000192 -0.000002876 5 1 -0.000029661 0.000007605 -0.000005036 6 6 -0.000008217 0.000015345 -0.000000700 7 1 0.000013955 0.000012956 -0.000005517 8 1 0.000003648 0.000009613 -0.000016163 9 1 0.000008556 0.000009568 -0.000009950 10 6 -0.000021015 -0.000006361 -0.000029012 11 1 0.000009064 -0.000004064 0.000008844 12 1 -0.000001705 -0.000008876 0.000014179 13 1 -0.000000797 -0.000003930 0.000017173 14 17 -0.005662234 -0.010140766 0.003514561 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141606 RMS 0.002649486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012134551 RMS 0.001516831 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.75D-06 DEPred=-4.68D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2985D-02 Trust test= 1.02D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00414 0.00420 0.02216 0.05113 Eigenvalues --- 0.05130 0.05158 0.06172 0.06185 0.06197 Eigenvalues --- 0.08455 0.08479 0.15982 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16048 Eigenvalues --- 0.16765 0.24045 0.24115 0.29769 0.29776 Eigenvalues --- 0.31720 0.34017 0.34062 0.34276 0.34369 Eigenvalues --- 0.34370 0.34370 0.34370 0.34402 0.34600 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10771909D-07 EMin= 3.29488704D-03 Quartic linear search produced a step of 0.01729. Iteration 1 RMS(Cart)= 0.00072460 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78959 0.00001 -0.00002 0.00001 -0.00000 2.78959 R2 2.78959 0.00001 -0.00002 0.00000 -0.00001 2.78957 R3 2.79017 0.00000 -0.00002 -0.00001 -0.00003 2.79014 R4 5.73721 -0.01213 0.00000 0.00000 0.00000 5.73721 R5 2.06130 -0.00000 0.00000 -0.00001 -0.00001 2.06129 R6 2.06119 0.00000 0.00000 0.00001 0.00001 2.06120 R7 2.08996 -0.00000 0.00000 -0.00001 -0.00001 2.08996 R8 2.06125 -0.00000 0.00000 0.00000 0.00000 2.06125 R9 2.08985 -0.00000 0.00000 0.00000 0.00001 2.08986 R10 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R11 2.06114 -0.00001 -0.00000 -0.00001 -0.00001 2.06113 R12 2.06130 0.00000 0.00000 0.00001 0.00002 2.06131 R13 2.08988 0.00000 0.00000 0.00001 0.00002 2.08989 A1 2.08430 -0.00000 0.00001 -0.00003 -0.00002 2.08428 A2 2.08287 -0.00000 0.00001 -0.00002 -0.00001 2.08286 A3 1.65219 -0.00001 -0.00005 -0.00010 -0.00015 1.65204 A4 2.08296 0.00001 0.00001 0.00004 0.00005 2.08301 A5 1.65008 -0.00000 -0.00005 -0.00001 -0.00005 1.65003 A6 1.65005 0.00001 -0.00004 0.00015 0.00011 1.65016 A7 1.96552 0.00001 0.00001 0.00006 0.00007 1.96559 A8 1.96584 -0.00001 0.00000 -0.00009 -0.00009 1.96576 A9 1.83833 0.00000 -0.00001 0.00004 0.00003 1.83836 A10 1.94492 -0.00000 0.00001 -0.00001 0.00000 1.94492 A11 1.87009 0.00000 -0.00001 0.00009 0.00008 1.87017 A12 1.87061 -0.00000 -0.00001 -0.00008 -0.00009 1.87052 A13 1.96475 -0.00000 0.00000 -0.00002 -0.00002 1.96474 A14 1.83872 -0.00000 -0.00001 -0.00000 -0.00001 1.83871 A15 1.96675 0.00000 0.00001 0.00002 0.00003 1.96678 A16 1.86876 0.00000 -0.00001 -0.00002 -0.00003 1.86873 A17 1.94491 -0.00000 0.00001 0.00000 0.00001 1.94493 A18 1.87141 0.00000 -0.00001 0.00002 0.00001 1.87142 A19 1.96597 0.00001 0.00001 0.00011 0.00013 1.96609 A20 1.96474 -0.00001 0.00000 -0.00009 -0.00009 1.96466 A21 1.83955 -0.00001 -0.00001 -0.00002 -0.00003 1.83951 A22 1.94417 -0.00000 0.00001 0.00002 0.00004 1.94421 A23 1.87104 0.00001 -0.00000 0.00009 0.00009 1.87113 A24 1.87003 -0.00000 -0.00001 -0.00013 -0.00014 1.86989 D1 -2.81943 0.00000 0.00002 -0.00099 -0.00097 -2.82040 D2 -0.60182 -0.00000 0.00005 -0.00103 -0.00098 -0.60280 D3 1.43136 -0.00001 0.00003 -0.00115 -0.00112 1.43024 D4 0.59723 0.00000 -0.00013 -0.00095 -0.00108 0.59615 D5 2.81484 0.00000 -0.00010 -0.00099 -0.00109 2.81375 D6 -1.43516 -0.00001 -0.00012 -0.00111 -0.00123 -1.43639 D7 -1.11097 -0.00000 -0.00005 -0.00106 -0.00112 -1.11208 D8 1.10664 -0.00001 -0.00003 -0.00110 -0.00113 1.10551 D9 3.13983 -0.00001 -0.00004 -0.00122 -0.00127 3.13856 D10 2.80461 -0.00000 -0.00008 -0.00035 -0.00043 2.80418 D11 -1.44793 -0.00001 -0.00010 -0.00039 -0.00049 -1.44842 D12 0.58690 -0.00000 -0.00011 -0.00035 -0.00046 0.58644 D13 -0.61207 -0.00001 0.00007 -0.00040 -0.00033 -0.61240 D14 1.41857 -0.00001 0.00005 -0.00044 -0.00038 1.41819 D15 -2.82978 -0.00001 0.00004 -0.00040 -0.00036 -2.83013 D16 1.09492 0.00001 -0.00000 -0.00022 -0.00022 1.09470 D17 3.12556 0.00001 -0.00002 -0.00026 -0.00028 3.12528 D18 -1.12279 0.00001 -0.00003 -0.00022 -0.00025 -1.12304 D19 -2.82466 -0.00000 -0.00000 -0.00118 -0.00118 -2.82584 D20 -0.60863 0.00000 0.00002 -0.00112 -0.00110 -0.60972 D21 1.42403 -0.00001 0.00000 -0.00133 -0.00133 1.42270 D22 0.59179 0.00000 -0.00016 -0.00112 -0.00128 0.59051 D23 2.80783 0.00000 -0.00013 -0.00107 -0.00120 2.80663 D24 -1.44270 -0.00001 -0.00015 -0.00128 -0.00143 -1.44414 D25 -1.11521 -0.00001 -0.00008 -0.00121 -0.00129 -1.11651 D26 1.10082 -0.00000 -0.00005 -0.00116 -0.00121 1.09961 D27 3.13347 -0.00001 -0.00007 -0.00137 -0.00144 3.13203 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-5.674471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177854 -0.316863 0.109144 2 6 0 -0.026960 -0.048296 1.552829 3 1 0 1.016640 -0.032475 1.869791 4 1 0 -0.553393 0.853047 1.869310 5 1 0 -0.509365 -0.903757 2.061370 6 6 0 -1.447548 0.022938 -0.562807 7 1 0 -1.340296 0.101617 -1.645431 8 1 0 -2.121422 -0.831242 -0.364567 9 1 0 -1.920723 0.911703 -0.143486 10 6 0 0.776469 -1.221755 -0.561994 11 1 0 0.773402 -1.105930 -1.646524 12 1 0 1.785740 -1.141418 -0.156086 13 1 0 0.416809 -2.243969 -0.341107 14 17 0 1.242341 2.220693 -0.763295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476185 0.000000 3 H 2.146525 1.090787 0.000000 4 H 2.146602 1.090738 1.802540 0.000000 5 H 2.065316 1.105957 1.767633 1.767819 0.000000 6 C 1.476179 2.549326 3.463066 2.720990 2.936879 7 H 2.145910 3.460664 4.234373 3.679303 3.929580 8 H 2.065537 2.945536 3.934186 3.207140 2.913616 9 H 2.147274 2.717613 3.684136 2.434004 3.185783 10 C 1.476479 2.548525 2.717655 3.461874 2.938797 11 H 2.147065 3.463384 3.684555 4.237813 3.928721 12 H 2.146146 2.720513 2.434225 3.681258 3.200173 13 H 2.066420 2.933412 3.184113 3.926670 2.902734 14 Cl 3.036000 3.481935 3.472874 3.467812 4.561732 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 1.105906 1.766634 0.000000 9 H 1.090700 1.802492 1.768336 0.000000 10 C 2.548630 2.721368 2.930742 3.464338 0.000000 11 H 2.716875 2.434315 3.177873 3.686228 1.090702 12 H 3.460535 3.679047 3.924996 4.237137 1.090799 13 H 2.943442 3.207874 2.904990 3.932096 1.105924 14 Cl 3.479343 3.455237 4.559407 3.478878 3.479657 11 12 13 14 11 H 0.000000 12 H 1.802080 0.000000 13 H 1.768165 1.767434 0.000000 14 Cl 3.473675 3.459448 4.559930 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4406182 1.8323434 1.8320131 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.3935921486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177854 -0.316863 0.109144 2 C 2 1.9255 1.100 -0.026960 -0.048296 1.552829 3 H 3 1.4430 1.100 1.016640 -0.032475 1.869791 4 H 4 1.4430 1.100 -0.553393 0.853047 1.869310 5 H 5 1.4430 1.100 -0.509365 -0.903757 2.061370 6 C 6 1.9255 1.100 -1.447548 0.022938 -0.562807 7 H 7 1.4430 1.100 -1.340296 0.101617 -1.645431 8 H 8 1.4430 1.100 -2.121422 -0.831242 -0.364567 9 H 9 1.4430 1.100 -1.920723 0.911703 -0.143486 10 C 10 1.9255 1.100 0.776469 -1.221755 -0.561994 11 H 11 1.4430 1.100 0.773402 -1.105930 -1.646524 12 H 12 1.4430 1.100 1.785740 -1.141418 -0.156086 13 H 13 1.4430 1.100 0.416809 -2.243969 -0.341107 14 Cl 14 1.9735 1.100 1.242341 2.220693 -0.763295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000062 0.000036 0.000101 Rot= 1.000000 -0.000054 0.000013 -0.000028 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 674 513. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-13 for 859 674. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023743816 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005695727 0.010155696 -0.003510021 2 6 0.000012361 -0.000026025 0.000020783 3 1 -0.000014617 -0.000008408 0.000007996 4 1 -0.000003791 -0.000000312 -0.000002581 5 1 -0.000028921 0.000006700 -0.000005181 6 6 -0.000014717 0.000010376 0.000002704 7 1 0.000014465 0.000013646 -0.000005395 8 1 0.000004206 0.000009059 -0.000017731 9 1 0.000009552 0.000009682 -0.000011149 10 6 -0.000020082 -0.000018775 -0.000023952 11 1 0.000009712 -0.000001615 0.000008090 12 1 -0.000002900 -0.000008026 0.000012323 13 1 -0.000001424 -0.000002207 0.000014230 14 17 -0.005659570 -0.010139792 0.003509885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010155696 RMS 0.002650566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012131143 RMS 0.001516404 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-07 DEPred=-5.67D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.21D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00409 0.00430 0.02406 0.05090 Eigenvalues --- 0.05128 0.05192 0.05592 0.06181 0.06223 Eigenvalues --- 0.07996 0.08478 0.15829 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16019 0.16037 Eigenvalues --- 0.16744 0.24047 0.24137 0.29736 0.29796 Eigenvalues --- 0.32044 0.34019 0.34051 0.34265 0.34361 Eigenvalues --- 0.34369 0.34370 0.34381 0.34400 0.34581 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.69821605D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00515428 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78959 0.00001 -0.00001 0.00013 0.00013 2.78971 R2 2.78957 0.00001 -0.00003 0.00002 -0.00001 2.78957 R3 2.79014 0.00001 -0.00006 -0.00004 -0.00010 2.79004 R4 5.73721 -0.01213 0.00000 0.00000 0.00000 5.73721 R5 2.06129 -0.00000 -0.00002 -0.00005 -0.00007 2.06122 R6 2.06120 0.00000 0.00002 0.00004 0.00006 2.06126 R7 2.08996 -0.00000 -0.00001 -0.00006 -0.00007 2.08988 R8 2.06125 -0.00000 0.00000 0.00002 0.00002 2.06127 R9 2.08986 -0.00000 0.00001 0.00000 0.00001 2.08987 R10 2.06113 -0.00000 -0.00000 -0.00002 -0.00002 2.06110 R11 2.06113 -0.00001 -0.00003 -0.00005 -0.00008 2.06105 R12 2.06131 0.00000 0.00003 0.00006 0.00009 2.06141 R13 2.08989 0.00000 0.00003 0.00003 0.00007 2.08996 A1 2.08428 -0.00000 -0.00004 -0.00014 -0.00018 2.08410 A2 2.08286 -0.00000 -0.00001 -0.00008 -0.00010 2.08276 A3 1.65204 -0.00001 -0.00030 -0.00052 -0.00082 1.65122 A4 2.08301 0.00000 0.00011 0.00015 0.00026 2.08326 A5 1.65003 0.00000 -0.00011 -0.00003 -0.00014 1.64989 A6 1.65016 0.00001 0.00022 0.00084 0.00106 1.65121 A7 1.96559 0.00001 0.00013 0.00037 0.00051 1.96610 A8 1.96576 -0.00001 -0.00017 -0.00048 -0.00065 1.96511 A9 1.83836 0.00000 0.00006 0.00013 0.00019 1.83855 A10 1.94492 -0.00000 0.00000 -0.00008 -0.00007 1.94485 A11 1.87017 0.00000 0.00016 0.00054 0.00071 1.87088 A12 1.87052 -0.00000 -0.00019 -0.00047 -0.00066 1.86986 A13 1.96474 -0.00000 -0.00004 -0.00020 -0.00023 1.96450 A14 1.83871 -0.00000 -0.00002 -0.00005 -0.00007 1.83863 A15 1.96678 0.00000 0.00006 0.00020 0.00026 1.96704 A16 1.86873 0.00000 -0.00006 -0.00016 -0.00022 1.86851 A17 1.94493 -0.00000 0.00003 -0.00003 0.00000 1.94493 A18 1.87142 0.00000 0.00002 0.00023 0.00026 1.87168 A19 1.96609 0.00001 0.00025 0.00058 0.00083 1.96692 A20 1.96466 -0.00001 -0.00017 -0.00048 -0.00065 1.96401 A21 1.83951 -0.00000 -0.00007 -0.00014 -0.00021 1.83931 A22 1.94421 -0.00000 0.00007 0.00007 0.00014 1.94435 A23 1.87113 0.00001 0.00018 0.00056 0.00074 1.87187 A24 1.86989 -0.00000 -0.00028 -0.00062 -0.00090 1.86899 D1 -2.82040 0.00000 -0.00193 -0.00546 -0.00739 -2.82779 D2 -0.60280 -0.00000 -0.00196 -0.00565 -0.00761 -0.61041 D3 1.43024 -0.00001 -0.00223 -0.00638 -0.00862 1.42163 D4 0.59615 0.00001 -0.00215 -0.00517 -0.00732 0.58883 D5 2.81375 0.00000 -0.00218 -0.00536 -0.00754 2.80621 D6 -1.43639 -0.00000 -0.00246 -0.00609 -0.00855 -1.44494 D7 -1.11208 -0.00000 -0.00224 -0.00582 -0.00806 -1.12014 D8 1.10551 -0.00001 -0.00226 -0.00602 -0.00828 1.09724 D9 3.13856 -0.00001 -0.00254 -0.00675 -0.00928 3.12927 D10 2.80418 -0.00000 -0.00087 -0.00248 -0.00334 2.80083 D11 -1.44842 -0.00000 -0.00097 -0.00280 -0.00377 -1.45219 D12 0.58644 -0.00000 -0.00092 -0.00244 -0.00337 0.58307 D13 -0.61240 -0.00001 -0.00066 -0.00281 -0.00347 -0.61587 D14 1.41819 -0.00001 -0.00077 -0.00313 -0.00389 1.41430 D15 -2.83013 -0.00001 -0.00072 -0.00277 -0.00349 -2.83363 D16 1.09470 0.00001 -0.00045 -0.00183 -0.00228 1.09241 D17 3.12528 0.00000 -0.00055 -0.00215 -0.00271 3.12258 D18 -1.12304 0.00001 -0.00051 -0.00180 -0.00231 -1.12535 D19 -2.82584 -0.00000 -0.00236 -0.00590 -0.00826 -2.83410 D20 -0.60972 -0.00000 -0.00220 -0.00572 -0.00792 -0.61764 D21 1.42270 -0.00001 -0.00266 -0.00679 -0.00945 1.41325 D22 0.59051 0.00000 -0.00256 -0.00557 -0.00813 0.58239 D23 2.80663 0.00000 -0.00239 -0.00539 -0.00778 2.79885 D24 -1.44414 -0.00001 -0.00286 -0.00646 -0.00932 -1.45345 D25 -1.11651 -0.00000 -0.00258 -0.00604 -0.00862 -1.12512 D26 1.09961 -0.00000 -0.00242 -0.00586 -0.00827 1.09134 D27 3.13203 -0.00001 -0.00288 -0.00693 -0.00981 3.12222 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015051 0.001800 NO RMS Displacement 0.005154 0.001200 NO Predicted change in Energy=-3.614472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177698 -0.317053 0.108660 2 6 0 -0.026744 -0.048947 1.552493 3 1 0 1.016334 -0.040440 1.871324 4 1 0 -0.547100 0.856572 1.867205 5 1 0 -0.517065 -0.899908 2.060930 6 6 0 -1.447507 0.023075 -0.562898 7 1 0 -1.339511 0.105394 -1.645187 8 1 0 -2.120033 -0.832980 -0.368166 9 1 0 -1.922444 0.909720 -0.141120 10 6 0 0.776572 -1.221794 -0.562639 11 1 0 0.768289 -1.112147 -1.647742 12 1 0 1.787306 -1.135425 -0.161508 13 1 0 0.422352 -2.244151 -0.333597 14 17 0 1.241089 2.222377 -0.760610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476253 0.000000 3 H 2.146908 1.090751 0.000000 4 H 2.146238 1.090770 1.802491 0.000000 5 H 2.065489 1.105919 1.768035 1.767387 0.000000 6 C 1.476174 2.549242 3.464099 2.722288 2.932933 7 H 2.145752 3.460107 4.235225 3.678191 3.927131 8 H 2.065480 2.947117 3.934494 3.213346 2.911099 9 H 2.147440 2.716808 3.686347 2.434701 3.177872 10 C 1.476425 2.548464 2.716111 3.460615 2.942825 11 H 2.147560 3.464675 3.686992 4.238037 3.930830 12 H 2.145686 2.721950 2.434296 3.678747 3.210113 13 H 2.066242 2.928812 3.173458 3.924009 2.902283 14 Cl 3.036000 3.480914 3.478208 3.459546 4.560796 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.105913 1.766506 0.000000 9 H 1.090688 1.802490 1.768500 0.000000 10 C 2.548769 2.722342 2.929047 3.464927 0.000000 11 H 2.715762 2.434179 3.171380 3.687532 1.090660 12 H 3.459372 3.676673 3.924473 4.236187 1.090849 13 H 2.947756 3.216332 2.907975 3.934719 1.105958 14 Cl 3.479162 3.453056 4.559207 3.480630 3.480989 11 12 13 14 11 H 0.000000 12 H 1.802174 0.000000 13 H 1.768639 1.766915 0.000000 14 Cl 3.482756 3.454289 4.560980 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4406235 1.8322882 1.8319958 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 212.3927643303 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177698 -0.317053 0.108660 2 C 2 1.9255 1.100 -0.026744 -0.048947 1.552493 3 H 3 1.4430 1.100 1.016334 -0.040440 1.871324 4 H 4 1.4430 1.100 -0.547100 0.856572 1.867205 5 H 5 1.4430 1.100 -0.517065 -0.899908 2.060930 6 C 6 1.9255 1.100 -1.447507 0.023075 -0.562898 7 H 7 1.4430 1.100 -1.339511 0.105394 -1.645187 8 H 8 1.4430 1.100 -2.120033 -0.832980 -0.368166 9 H 9 1.4430 1.100 -1.922444 0.909720 -0.141120 10 C 10 1.9255 1.100 0.776572 -1.221794 -0.562639 11 H 11 1.4430 1.100 0.768289 -1.112147 -1.647742 12 H 12 1.4430 1.100 1.787306 -1.135425 -0.161508 13 H 13 1.4430 1.100 0.422352 -2.244151 -0.333597 14 Cl 14 1.9735 1.100 1.241089 2.222377 -0.760610 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.08D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000344 0.000455 0.000613 Rot= 1.000000 -0.000354 0.000073 -0.000199 Ang= -0.05 deg. 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. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1215 1160. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 5.41D-13 for 790 676. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023744193 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005674242 0.010170013 -0.003471296 2 6 0.000002715 -0.000014717 0.000008022 3 1 -0.000010420 -0.000008643 0.000005034 4 1 -0.000003093 -0.000002164 -0.000000436 5 1 -0.000021166 -0.000003336 -0.000005589 6 6 -0.000015603 0.000008091 0.000016902 7 1 0.000014615 0.000013075 -0.000007914 8 1 0.000006340 0.000006579 -0.000024798 9 1 0.000011323 0.000010366 -0.000012365 10 6 -0.000004320 -0.000037915 0.000010334 11 1 0.000007228 0.000007399 0.000001893 12 1 -0.000004564 -0.000006240 0.000004557 13 1 -0.000009893 0.000004372 -0.000007166 14 17 -0.005647405 -0.010146880 0.003482822 ------------------------------------------------------------------- Cartesian Forces: Max 0.010170013 RMS 0.002648735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012123612 RMS 0.001515456 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-07 DEPred=-3.61D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.69D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00410 0.00444 0.02097 0.05090 Eigenvalues --- 0.05129 0.05182 0.05553 0.06181 0.06256 Eigenvalues --- 0.08030 0.08480 0.15830 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16026 0.16040 Eigenvalues --- 0.16778 0.24050 0.24155 0.29731 0.29790 Eigenvalues --- 0.31560 0.34023 0.34051 0.34263 0.34362 Eigenvalues --- 0.34369 0.34370 0.34388 0.34398 0.34537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.78572388D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07129 -0.07129 0.00000 Iteration 1 RMS(Cart)= 0.00047075 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78971 0.00000 0.00001 -0.00000 0.00001 2.78972 R2 2.78957 0.00000 -0.00000 0.00001 0.00001 2.78958 R3 2.79004 0.00001 -0.00001 0.00003 0.00002 2.79006 R4 5.73721 -0.01212 0.00000 0.00000 0.00000 5.73721 R5 2.06122 -0.00000 -0.00000 -0.00000 -0.00001 2.06121 R6 2.06126 0.00000 0.00000 0.00000 0.00001 2.06126 R7 2.08988 0.00000 -0.00001 0.00000 -0.00000 2.08988 R8 2.06127 0.00000 0.00000 0.00001 0.00001 2.06128 R9 2.08987 -0.00000 0.00000 -0.00001 -0.00001 2.08986 R10 2.06110 -0.00000 -0.00000 -0.00001 -0.00001 2.06109 R11 2.06105 0.00000 -0.00001 0.00001 0.00000 2.06105 R12 2.06141 -0.00000 0.00001 -0.00000 0.00000 2.06141 R13 2.08996 -0.00001 0.00000 -0.00002 -0.00002 2.08994 A1 2.08410 0.00001 -0.00001 0.00001 -0.00000 2.08410 A2 2.08276 0.00000 -0.00001 -0.00000 -0.00001 2.08275 A3 1.65122 0.00000 -0.00006 0.00007 0.00001 1.65124 A4 2.08326 -0.00001 0.00002 -0.00005 -0.00003 2.08323 A5 1.64989 -0.00000 -0.00001 0.00003 0.00002 1.64991 A6 1.65121 0.00000 0.00008 0.00004 0.00011 1.65133 A7 1.96610 0.00000 0.00004 0.00001 0.00004 1.96614 A8 1.96511 -0.00000 -0.00005 -0.00003 -0.00007 1.96504 A9 1.83855 -0.00000 0.00001 -0.00002 -0.00001 1.83854 A10 1.94485 0.00000 -0.00001 -0.00001 -0.00002 1.94483 A11 1.87088 0.00000 0.00005 0.00006 0.00011 1.87099 A12 1.86986 0.00000 -0.00005 -0.00000 -0.00005 1.86981 A13 1.96450 -0.00001 -0.00002 -0.00007 -0.00008 1.96442 A14 1.83863 -0.00000 -0.00001 0.00000 -0.00000 1.83863 A15 1.96704 0.00001 0.00002 0.00005 0.00007 1.96710 A16 1.86851 -0.00000 -0.00002 -0.00005 -0.00007 1.86845 A17 1.94493 -0.00000 0.00000 -0.00003 -0.00003 1.94490 A18 1.87168 0.00001 0.00002 0.00010 0.00012 1.87180 A19 1.96692 -0.00001 0.00006 -0.00006 -0.00000 1.96692 A20 1.96401 -0.00000 -0.00005 -0.00001 -0.00005 1.96395 A21 1.83931 0.00000 -0.00001 0.00003 0.00002 1.83932 A22 1.94435 -0.00000 0.00001 -0.00004 -0.00003 1.94432 A23 1.87187 0.00000 0.00005 0.00003 0.00008 1.87195 A24 1.86899 0.00000 -0.00006 0.00007 0.00000 1.86900 D1 -2.82779 -0.00000 -0.00053 -0.00019 -0.00072 -2.82851 D2 -0.61041 -0.00000 -0.00054 -0.00023 -0.00077 -0.61118 D3 1.42163 -0.00001 -0.00061 -0.00025 -0.00087 1.42076 D4 0.58883 0.00000 -0.00052 -0.00003 -0.00055 0.58828 D5 2.80621 0.00000 -0.00054 -0.00006 -0.00060 2.80561 D6 -1.44494 -0.00000 -0.00061 -0.00009 -0.00070 -1.44563 D7 -1.12014 0.00000 -0.00057 -0.00011 -0.00069 -1.12083 D8 1.09724 -0.00000 -0.00059 -0.00014 -0.00073 1.09650 D9 3.12927 -0.00000 -0.00066 -0.00017 -0.00083 3.12844 D10 2.80083 0.00000 -0.00024 -0.00049 -0.00072 2.80011 D11 -1.45219 -0.00001 -0.00027 -0.00058 -0.00085 -1.45304 D12 0.58307 0.00000 -0.00024 -0.00043 -0.00067 0.58240 D13 -0.61587 -0.00000 -0.00025 -0.00065 -0.00089 -0.61676 D14 1.41430 -0.00001 -0.00028 -0.00074 -0.00102 1.41328 D15 -2.83363 0.00000 -0.00025 -0.00059 -0.00084 -2.83447 D16 1.09241 -0.00000 -0.00016 -0.00059 -0.00075 1.09166 D17 3.12258 -0.00001 -0.00019 -0.00069 -0.00088 3.12170 D18 -1.12535 0.00000 -0.00016 -0.00054 -0.00070 -1.12605 D19 -2.83410 0.00000 -0.00059 0.00031 -0.00028 -2.83438 D20 -0.61764 -0.00000 -0.00056 0.00019 -0.00037 -0.61802 D21 1.41325 0.00000 -0.00067 0.00029 -0.00039 1.41286 D22 0.58239 0.00000 -0.00058 0.00047 -0.00011 0.58227 D23 2.79885 -0.00000 -0.00055 0.00035 -0.00021 2.79864 D24 -1.45345 0.00000 -0.00066 0.00045 -0.00022 -1.45367 D25 -1.12512 0.00001 -0.00061 0.00041 -0.00020 -1.12533 D26 1.09134 -0.00000 -0.00059 0.00030 -0.00029 1.09104 D27 3.12222 0.00000 -0.00070 0.00039 -0.00031 3.12192 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.579611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4763 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4762 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4764 -DE/DX = 0.0 ! ! R4 R(1,14) 3.036 -DE/DX = -0.0121 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1059 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.106 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4099 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3336 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.608 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3622 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.5316 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.6076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6492 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5925 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3411 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.4317 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1935 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.1352 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5577 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3458 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.703 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.058 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4361 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2393 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.6963 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5293 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3845 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4031 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2502 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.0854 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.0205 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.9741 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.4532 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 33.7375 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 160.7839 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -82.7888 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.1794 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.867 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.2942 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.476 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -83.2042 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 33.4077 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2865 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.0332 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.3548 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.5907 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.9105 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.4776 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.3821 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.3883 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.973 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 33.3683 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 160.3621 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -83.2766 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.4649 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.5289 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.8902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178592 -0.318678 0.109235 2 6 0 -0.027598 -0.050580 1.553070 3 1 0 1.015439 -0.042702 1.872036 4 1 0 -0.547398 0.855326 1.867601 5 1 0 -0.518637 -0.901124 2.061507 6 6 0 -1.448461 0.021367 -0.562267 7 1 0 -1.340276 0.104401 -1.644489 8 1 0 -2.120618 -0.835141 -0.368275 9 1 0 -1.923833 0.907570 -0.140067 10 6 0 0.775602 -1.223520 -0.562064 11 1 0 0.767124 -1.114079 -1.647186 12 1 0 1.786407 -1.136930 -0.161151 13 1 0 0.421542 -2.245846 -0.332685 14 17 0 1.253140 2.244229 -0.768119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476257 0.000000 3 H 2.146938 1.090746 0.000000 4 H 2.146195 1.090774 1.802480 0.000000 5 H 2.065488 1.105918 1.768100 1.767355 0.000000 6 C 1.476182 2.549251 3.464209 2.722437 2.932534 7 H 2.145705 3.459989 4.235208 3.677950 3.926904 8 H 2.065482 2.947513 3.934693 3.214318 2.911106 9 H 2.147487 2.716702 3.686584 2.434755 3.176929 10 C 1.476438 2.548471 2.716007 3.460520 2.943147 11 H 2.147570 3.464715 3.687063 4.237954 3.931022 12 H 2.145662 2.722006 2.434250 3.678527 3.210769 13 H 2.066260 2.928650 3.172909 3.923948 2.902476 14 Cl 3.064000 3.506330 3.500996 3.481092 4.586853 6 7 8 9 10 6 C 0.000000 7 H 1.090781 0.000000 8 H 1.105909 1.766464 0.000000 9 H 1.090682 1.802473 1.768571 0.000000 10 C 2.548765 2.722491 2.928564 3.465051 0.000000 11 H 2.715714 2.434304 3.170564 3.687781 1.090660 12 H 3.459323 3.676593 3.924133 4.236308 1.090850 13 H 2.947860 3.216908 2.907565 3.934707 1.105949 14 Cl 3.504588 3.474579 4.585263 3.503465 3.506534 11 12 13 14 11 H 0.000000 12 H 1.802154 0.000000 13 H 1.768682 1.766911 0.000000 14 Cl 3.505311 3.476351 4.587148 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4406284 1.8071208 1.8068358 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.7594853162 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.178592 -0.318678 0.109235 2 C 2 1.9255 1.100 -0.027598 -0.050580 1.553070 3 H 3 1.4430 1.100 1.015439 -0.042702 1.872036 4 H 4 1.4430 1.100 -0.547398 0.855326 1.867601 5 H 5 1.4430 1.100 -0.518637 -0.901124 2.061507 6 C 6 1.9255 1.100 -1.448461 0.021367 -0.562267 7 H 7 1.4430 1.100 -1.340276 0.104401 -1.644489 8 H 8 1.4430 1.100 -2.120618 -0.835141 -0.368275 9 H 9 1.4430 1.100 -1.923833 0.907570 -0.140067 10 C 10 1.9255 1.100 0.775602 -1.223520 -0.562064 11 H 11 1.4430 1.100 0.767124 -1.114079 -1.647186 12 H 12 1.4430 1.100 1.786407 -1.136930 -0.161151 13 H 13 1.4430 1.100 0.421542 -2.245846 -0.332685 14 Cl 14 1.9735 1.100 1.253140 2.244229 -0.768119 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.09D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006625 0.011939 -0.004075 Rot= 1.000000 0.000004 -0.000013 -0.000013 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1215 1104. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1212. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-12 for 781 679. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -618.023108914 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004937631 0.008858683 -0.003022649 2 6 0.000205317 0.000342731 -0.000328394 3 1 0.000009552 -0.000058178 0.000044397 4 1 -0.000053887 0.000000498 0.000034473 5 1 -0.000031041 -0.000020002 -0.000066168 6 6 0.000375520 0.000364914 -0.000029242 7 1 -0.000003562 -0.000017016 -0.000045835 8 1 0.000059177 -0.000015042 0.000004418 9 1 -0.000026351 0.000013760 0.000016143 10 6 0.000089972 0.000507098 -0.000056500 11 1 -0.000011907 -0.000024889 -0.000035006 12 1 0.000024201 -0.000037145 0.000033383 13 1 -0.000053188 0.000034471 0.000028305 14 17 -0.005521436 -0.009949883 0.003422676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009949883 RMS 0.002459372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011882748 RMS 0.001487462 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00048 0.00410 0.00444 0.02097 0.05090 Eigenvalues --- 0.05129 0.05182 0.05553 0.06181 0.06256 Eigenvalues --- 0.08030 0.08480 0.15830 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16026 0.16040 Eigenvalues --- 0.16778 0.24048 0.24154 0.29731 0.29790 Eigenvalues --- 0.31560 0.34023 0.34051 0.34263 0.34362 Eigenvalues --- 0.34369 0.34370 0.34388 0.34398 0.34537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.56625620D-06 EMin= 4.78672518D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309447 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78972 -0.00024 0.00000 -0.00092 -0.00092 2.78880 R2 2.78958 -0.00025 0.00000 -0.00098 -0.00098 2.78860 R3 2.79006 -0.00025 0.00000 -0.00097 -0.00097 2.78909 R4 5.79012 -0.01188 0.00000 0.00000 0.00000 5.79012 R5 2.06121 0.00003 0.00000 -0.00001 -0.00001 2.06120 R6 2.06126 0.00004 0.00000 0.00006 0.00006 2.06132 R7 2.08988 -0.00001 0.00000 0.00017 0.00017 2.09005 R8 2.06128 0.00003 0.00000 0.00005 0.00005 2.06133 R9 2.08986 -0.00001 0.00000 0.00021 0.00021 2.09008 R10 2.06109 0.00002 0.00000 -0.00002 -0.00002 2.06107 R11 2.06105 0.00003 0.00000 -0.00000 -0.00000 2.06105 R12 2.06141 0.00003 0.00000 0.00006 0.00006 2.06147 R13 2.08994 -0.00001 0.00000 0.00020 0.00020 2.09014 A1 2.08410 0.00001 0.00000 0.00068 0.00067 2.08476 A2 2.08275 0.00003 0.00000 0.00066 0.00065 2.08340 A3 1.65124 -0.00005 0.00000 -0.00259 -0.00259 1.64865 A4 2.08323 0.00000 0.00000 0.00072 0.00071 2.08394 A5 1.64991 -0.00004 0.00000 -0.00252 -0.00251 1.64740 A6 1.65133 -0.00007 0.00000 -0.00239 -0.00239 1.64894 A7 1.96614 0.00004 0.00000 0.00059 0.00059 1.96674 A8 1.96504 0.00003 0.00000 0.00002 0.00002 1.96506 A9 1.83854 -0.00011 0.00000 -0.00054 -0.00054 1.83800 A10 1.94483 -0.00000 0.00000 0.00069 0.00069 1.94553 A11 1.87099 0.00001 0.00000 -0.00017 -0.00017 1.87082 A12 1.86981 0.00001 0.00000 -0.00078 -0.00078 1.86903 A13 1.96442 0.00003 0.00000 0.00003 0.00003 1.96445 A14 1.83863 -0.00012 0.00000 -0.00063 -0.00063 1.83800 A15 1.96710 0.00004 0.00000 0.00055 0.00055 1.96766 A16 1.86845 0.00002 0.00000 -0.00073 -0.00073 1.86772 A17 1.94490 -0.00000 0.00000 0.00066 0.00066 1.94556 A18 1.87180 0.00003 0.00000 -0.00006 -0.00006 1.87174 A19 1.96692 0.00003 0.00000 0.00054 0.00054 1.96746 A20 1.96395 0.00003 0.00000 -0.00007 -0.00007 1.96388 A21 1.83932 -0.00011 0.00000 -0.00054 -0.00054 1.83878 A22 1.94432 0.00000 0.00000 0.00064 0.00064 1.94496 A23 1.87195 0.00002 0.00000 0.00000 0.00000 1.87195 A24 1.86900 0.00002 0.00000 -0.00072 -0.00072 1.86827 D1 -2.82851 0.00005 0.00000 -0.00015 -0.00015 -2.82866 D2 -0.61118 0.00011 0.00000 0.00132 0.00132 -0.60986 D3 1.42076 0.00008 0.00000 0.00008 0.00008 1.42083 D4 0.58828 -0.00012 0.00000 -0.00861 -0.00861 0.57967 D5 2.80561 -0.00006 0.00000 -0.00715 -0.00715 2.79847 D6 -1.44563 -0.00010 0.00000 -0.00839 -0.00839 -1.45402 D7 -1.12083 -0.00002 0.00000 -0.00446 -0.00446 -1.12528 D8 1.09650 0.00004 0.00000 -0.00299 -0.00299 1.09351 D9 3.12844 0.00001 0.00000 -0.00423 -0.00423 3.12421 D10 2.80011 -0.00005 0.00000 -0.00632 -0.00632 2.79379 D11 -1.45304 -0.00009 0.00000 -0.00754 -0.00754 -1.46058 D12 0.58240 -0.00011 0.00000 -0.00771 -0.00771 0.57470 D13 -0.61676 0.00012 0.00000 0.00214 0.00214 -0.61462 D14 1.41328 0.00009 0.00000 0.00091 0.00091 1.41419 D15 -2.83447 0.00007 0.00000 0.00075 0.00075 -2.83372 D16 1.09166 0.00002 0.00000 -0.00197 -0.00197 1.08969 D17 3.12170 -0.00001 0.00000 -0.00320 -0.00319 3.11850 D18 -1.12605 -0.00004 0.00000 -0.00336 -0.00336 -1.12941 D19 -2.83438 0.00006 0.00000 -0.00022 -0.00022 -2.83460 D20 -0.61802 0.00011 0.00000 0.00105 0.00105 -0.61696 D21 1.41286 0.00009 0.00000 -0.00018 -0.00017 1.41268 D22 0.58227 -0.00012 0.00000 -0.00867 -0.00867 0.57360 D23 2.79864 -0.00006 0.00000 -0.00740 -0.00740 2.79124 D24 -1.45367 -0.00009 0.00000 -0.00863 -0.00863 -1.46230 D25 -1.12533 -0.00003 0.00000 -0.00449 -0.00449 -1.12982 D26 1.09104 0.00002 0.00000 -0.00322 -0.00322 1.08782 D27 3.12192 -0.00000 0.00000 -0.00445 -0.00445 3.11747 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007878 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-4.283121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180206 -0.321580 0.110151 2 6 0 -0.027367 -0.050596 1.552755 3 1 0 1.015664 -0.046299 1.871785 4 1 0 -0.544311 0.857573 1.865573 5 1 0 -0.521790 -0.898153 2.063088 6 6 0 -1.448197 0.021632 -0.562151 7 1 0 -1.338280 0.107459 -1.644009 8 1 0 -2.120788 -0.835589 -0.372215 9 1 0 -1.924333 0.906379 -0.137794 10 6 0 0.775504 -1.223162 -0.562249 11 1 0 0.764056 -1.115687 -1.647541 12 1 0 1.786779 -1.132762 -0.163281 13 1 0 0.425711 -2.246467 -0.330191 14 17 0 1.251398 2.241545 -0.766774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475769 0.000000 3 H 2.146913 1.090740 0.000000 4 H 2.145805 1.090806 1.802927 0.000000 5 H 2.064722 1.106006 1.768055 1.766945 0.000000 6 C 1.475665 2.548882 3.463996 2.722067 2.931912 7 H 2.145294 3.458723 4.233852 3.675625 3.926891 8 H 2.064641 2.950276 3.936476 3.218660 2.914002 9 H 2.147403 2.715186 3.686406 2.433172 3.172908 10 C 1.475925 2.548089 2.714260 3.459147 2.946354 11 H 2.147491 3.464486 3.686808 4.236455 3.933127 12 H 2.145183 2.721578 2.432389 3.675822 3.215781 13 H 2.065485 2.927903 3.168198 3.923951 2.905769 14 Cl 3.064000 3.502765 3.500257 3.474076 4.583669 6 7 8 9 10 6 C 0.000000 7 H 1.090809 0.000000 8 H 1.106020 1.766102 0.000000 9 H 1.090670 1.802890 1.768615 0.000000 10 C 2.548404 2.721919 2.928282 3.464712 0.000000 11 H 2.713969 2.432265 3.166581 3.687210 1.090660 12 H 3.457859 3.673785 3.924416 4.234512 1.090882 13 H 2.951204 3.221606 2.911529 3.937024 1.106055 14 Cl 3.501100 3.468471 4.582147 3.501936 3.503213 11 12 13 14 11 H 0.000000 12 H 1.802577 0.000000 13 H 1.768771 1.766551 0.000000 14 Cl 3.504890 3.469407 4.584170 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415924 1.8099279 1.8096373 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.8455947649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180206 -0.321580 0.110151 2 C 2 1.9255 1.100 -0.027367 -0.050596 1.552755 3 H 3 1.4430 1.100 1.015664 -0.046299 1.871785 4 H 4 1.4430 1.100 -0.544311 0.857573 1.865573 5 H 5 1.4430 1.100 -0.521790 -0.898153 2.063088 6 C 6 1.9255 1.100 -1.448197 0.021632 -0.562151 7 H 7 1.4430 1.100 -1.338280 0.107459 -1.644009 8 H 8 1.4430 1.100 -2.120788 -0.835589 -0.372215 9 H 9 1.4430 1.100 -1.924333 0.906379 -0.137794 10 C 10 1.9255 1.100 0.775504 -1.223162 -0.562249 11 H 11 1.4430 1.100 0.764056 -1.115687 -1.647541 12 H 12 1.4430 1.100 1.786779 -1.132762 -0.163281 13 H 13 1.4430 1.100 0.425711 -2.246467 -0.330191 14 Cl 14 1.9735 1.100 1.251398 2.241545 -0.766774 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001252 -0.002108 0.000814 Rot= 1.000000 -0.000058 -0.000006 -0.000015 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1215. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1220 922. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1215. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-12 for 710 679. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113266 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005472607 0.009814049 -0.003333218 2 6 -0.000001721 -0.000009413 -0.000010698 3 1 -0.000010887 -0.000019208 0.000009381 4 1 -0.000007408 -0.000004148 0.000003486 5 1 -0.000021519 -0.000003389 -0.000000890 6 6 -0.000001111 0.000007433 0.000002601 7 1 0.000013005 0.000014615 -0.000007526 8 1 -0.000000964 0.000015030 -0.000021068 9 1 0.000008219 0.000012179 -0.000005298 10 6 0.000007122 0.000005949 -0.000009454 11 1 0.000004437 -0.000000652 0.000001699 12 1 -0.000003168 -0.000011324 0.000007871 13 1 -0.000009151 -0.000002051 -0.000010924 14 17 -0.005449459 -0.009819071 0.003374039 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819071 RMS 0.002558243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011725770 RMS 0.001465729 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.35D-06 DEPred=-4.28D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0252D-02 Trust test= 1.02D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00411 0.00443 0.02081 0.05082 Eigenvalues --- 0.05124 0.05178 0.05557 0.06185 0.06260 Eigenvalues --- 0.08038 0.08483 0.15829 0.15985 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16026 0.16039 Eigenvalues --- 0.16814 0.24096 0.24205 0.29717 0.29789 Eigenvalues --- 0.31678 0.34023 0.34051 0.34263 0.34362 Eigenvalues --- 0.34369 0.34370 0.34388 0.34396 0.34549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11654196D-08 EMin= 4.73189913D-04 Quartic linear search produced a step of 0.01718. Iteration 1 RMS(Cart)= 0.00084918 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78880 -0.00001 -0.00002 -0.00001 -0.00002 2.78878 R2 2.78860 0.00000 -0.00002 0.00002 0.00000 2.78860 R3 2.78909 0.00001 -0.00002 0.00003 0.00001 2.78911 R4 5.79012 -0.01173 0.00000 0.00000 0.00000 5.79012 R5 2.06120 -0.00000 -0.00000 -0.00001 -0.00001 2.06119 R6 2.06132 0.00000 0.00000 0.00002 0.00002 2.06134 R7 2.09005 0.00000 0.00000 -0.00000 -0.00000 2.09005 R8 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R9 2.09008 -0.00000 0.00000 -0.00000 0.00000 2.09008 R10 2.06107 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R11 2.06105 -0.00000 -0.00000 -0.00001 -0.00001 2.06104 R12 2.06147 0.00000 0.00000 0.00001 0.00002 2.06148 R13 2.09014 -0.00000 0.00000 0.00000 0.00001 2.09015 A1 2.08476 -0.00001 0.00001 -0.00004 -0.00003 2.08473 A2 2.08340 0.00001 0.00001 0.00004 0.00005 2.08345 A3 1.64865 0.00000 -0.00004 -0.00007 -0.00011 1.64854 A4 2.08394 -0.00001 0.00001 0.00000 0.00001 2.08395 A5 1.64740 0.00001 -0.00004 0.00008 0.00004 1.64743 A6 1.64894 -0.00001 -0.00004 -0.00001 -0.00005 1.64889 A7 1.96674 0.00000 0.00001 0.00008 0.00009 1.96683 A8 1.96506 -0.00000 0.00000 -0.00011 -0.00011 1.96495 A9 1.83800 0.00001 -0.00001 0.00007 0.00006 1.83806 A10 1.94553 0.00000 0.00001 0.00000 0.00002 1.94554 A11 1.87082 -0.00000 -0.00000 0.00010 0.00010 1.87091 A12 1.86903 -0.00000 -0.00001 -0.00014 -0.00015 1.86889 A13 1.96445 -0.00000 0.00000 -0.00005 -0.00005 1.96440 A14 1.83800 0.00000 -0.00001 0.00003 0.00002 1.83802 A15 1.96766 0.00000 0.00001 0.00005 0.00006 1.96772 A16 1.86772 -0.00000 -0.00001 -0.00008 -0.00009 1.86763 A17 1.94556 0.00000 0.00001 0.00000 0.00001 1.94557 A18 1.87174 -0.00000 -0.00000 0.00005 0.00005 1.87179 A19 1.96746 0.00000 0.00001 0.00010 0.00011 1.96757 A20 1.96388 -0.00000 -0.00000 -0.00008 -0.00009 1.96379 A21 1.83878 0.00001 -0.00001 0.00002 0.00001 1.83880 A22 1.94496 -0.00000 0.00001 0.00001 0.00002 1.94498 A23 1.87195 -0.00000 0.00000 0.00005 0.00005 1.87200 A24 1.86827 -0.00000 -0.00001 -0.00010 -0.00012 1.86816 D1 -2.82866 -0.00000 -0.00000 -0.00136 -0.00137 -2.83003 D2 -0.60986 -0.00000 0.00002 -0.00138 -0.00136 -0.61122 D3 1.42083 -0.00001 0.00000 -0.00156 -0.00156 1.41927 D4 0.57967 -0.00001 -0.00015 -0.00136 -0.00151 0.57816 D5 2.79847 -0.00000 -0.00012 -0.00138 -0.00150 2.79697 D6 -1.45402 -0.00001 -0.00014 -0.00156 -0.00170 -1.45573 D7 -1.12528 0.00001 -0.00008 -0.00132 -0.00139 -1.12668 D8 1.09351 0.00001 -0.00005 -0.00134 -0.00139 1.09213 D9 3.12421 0.00000 -0.00007 -0.00152 -0.00159 3.12262 D10 2.79379 0.00000 -0.00011 -0.00069 -0.00080 2.79299 D11 -1.46058 -0.00000 -0.00013 -0.00079 -0.00092 -1.46150 D12 0.57470 0.00000 -0.00013 -0.00069 -0.00082 0.57387 D13 -0.61462 0.00000 0.00004 -0.00069 -0.00066 -0.61527 D14 1.41419 0.00000 0.00002 -0.00080 -0.00078 1.41341 D15 -2.83372 0.00000 0.00001 -0.00069 -0.00068 -2.83439 D16 1.08969 -0.00001 -0.00003 -0.00066 -0.00069 1.08900 D17 3.11850 -0.00001 -0.00005 -0.00076 -0.00081 3.11769 D18 -1.12941 -0.00001 -0.00006 -0.00065 -0.00071 -1.13012 D19 -2.83460 0.00000 -0.00000 -0.00100 -0.00100 -2.83560 D20 -0.61696 0.00000 0.00002 -0.00097 -0.00095 -0.61792 D21 1.41268 0.00000 -0.00000 -0.00113 -0.00113 1.41156 D22 0.57360 0.00000 -0.00015 -0.00098 -0.00113 0.57247 D23 2.79124 0.00000 -0.00013 -0.00096 -0.00109 2.79015 D24 -1.46230 0.00000 -0.00015 -0.00111 -0.00126 -1.46356 D25 -1.12982 -0.00000 -0.00008 -0.00107 -0.00115 -1.13097 D26 1.08782 -0.00000 -0.00006 -0.00105 -0.00110 1.08672 D27 3.11747 -0.00000 -0.00008 -0.00120 -0.00128 3.11619 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002634 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.682066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180215 -0.321648 0.110148 2 6 0 -0.027339 -0.050639 1.552731 3 1 0 1.015590 -0.047676 1.872089 4 1 0 -0.543176 0.858299 1.865176 5 1 0 -0.523184 -0.897318 2.063144 6 6 0 -1.448237 0.021579 -0.562091 7 1 0 -1.338147 0.108168 -1.643876 8 1 0 -2.120527 -0.836054 -0.372948 9 1 0 -1.924796 0.905852 -0.137227 10 6 0 0.775543 -1.223109 -0.562362 11 1 0 0.763356 -1.116400 -1.647716 12 1 0 1.787013 -1.131851 -0.164064 13 1 0 0.426584 -2.246477 -0.329317 14 17 0 1.251375 2.241566 -0.766540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475758 0.000000 3 H 2.146962 1.090734 0.000000 4 H 2.145726 1.090815 1.802939 0.000000 5 H 2.064756 1.106005 1.768112 1.766856 0.000000 6 C 1.475666 2.548850 3.464170 2.722289 2.931203 7 H 2.145262 3.458574 4.233955 3.675339 3.926469 8 H 2.064657 2.950687 3.936618 3.219948 2.913726 9 H 2.147444 2.714991 3.686792 2.433260 3.171367 10 C 1.475931 2.548122 2.714004 3.458933 2.947221 11 H 2.147566 3.464665 3.687115 4.236374 3.933657 12 H 2.145135 2.721815 2.432375 3.675363 3.217525 13 H 2.065503 2.927431 3.166677 3.923757 2.906228 14 Cl 3.064000 3.502618 3.501227 3.472718 4.583531 6 7 8 9 10 6 C 0.000000 7 H 1.090814 0.000000 8 H 1.106022 1.766049 0.000000 9 H 1.090668 1.802899 1.768646 0.000000 10 C 2.548420 2.722068 2.927953 3.464829 0.000000 11 H 2.713801 2.432261 3.165503 3.687443 1.090655 12 H 3.457697 3.673434 3.924283 4.234440 1.090890 13 H 2.951816 3.222840 2.911868 3.937393 1.106058 14 Cl 3.501149 3.467957 4.582181 3.502603 3.503152 11 12 13 14 11 H 0.000000 12 H 1.802592 0.000000 13 H 1.768804 1.766484 0.000000 14 Cl 3.505791 3.468405 4.584100 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415541 1.8099589 1.8096912 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.8464067188 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180215 -0.321648 0.110148 2 C 2 1.9255 1.100 -0.027339 -0.050639 1.552731 3 H 3 1.4430 1.100 1.015590 -0.047676 1.872089 4 H 4 1.4430 1.100 -0.543176 0.858299 1.865176 5 H 5 1.4430 1.100 -0.523184 -0.897318 2.063144 6 C 6 1.9255 1.100 -1.448237 0.021579 -0.562091 7 H 7 1.4430 1.100 -1.338147 0.108168 -1.643876 8 H 8 1.4430 1.100 -2.120527 -0.836054 -0.372948 9 H 9 1.4430 1.100 -1.924796 0.905852 -0.137227 10 C 10 1.9255 1.100 0.775543 -1.223109 -0.562362 11 H 11 1.4430 1.100 0.763356 -1.116400 -1.647716 12 H 12 1.4430 1.100 1.787013 -1.131851 -0.164064 13 H 13 1.4430 1.100 0.426584 -2.246477 -0.329317 14 Cl 14 1.9735 1.100 1.251375 2.241566 -0.766540 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000004 -0.000031 0.000070 Rot= 1.000000 -0.000028 0.000005 -0.000006 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4487187. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 860 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-12 for 795 680. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113291 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005476445 0.009818610 -0.003347421 2 6 -0.000001634 -0.000014817 -0.000000955 3 1 -0.000010373 -0.000016030 0.000008732 4 1 -0.000005095 -0.000005110 0.000002798 5 1 -0.000020845 -0.000004342 -0.000004056 6 6 -0.000004551 0.000002130 0.000002590 7 1 0.000013888 0.000016640 -0.000006450 8 1 0.000000734 0.000014980 -0.000019400 9 1 0.000009466 0.000012934 -0.000006357 10 6 0.000003818 -0.000001296 0.000000290 11 1 0.000004255 0.000004253 0.000001413 12 1 -0.000005442 -0.000009896 0.000006653 13 1 -0.000011928 -0.000001244 -0.000009127 14 17 -0.005448736 -0.009816813 0.003371290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009818610 RMS 0.002558967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011722756 RMS 0.001465349 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.49D-08 DEPred=-1.68D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.07D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00364 0.00419 0.02171 0.05015 Eigenvalues --- 0.05126 0.05246 0.05452 0.05787 0.06213 Eigenvalues --- 0.06682 0.08385 0.15810 0.15986 0.15997 Eigenvalues --- 0.15999 0.16001 0.16005 0.16020 0.16216 Eigenvalues --- 0.16865 0.23521 0.24219 0.29719 0.29977 Eigenvalues --- 0.31678 0.34028 0.34047 0.34260 0.34353 Eigenvalues --- 0.34369 0.34370 0.34383 0.34438 0.34566 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70373261D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97336 -0.97336 Iteration 1 RMS(Cart)= 0.00085940 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78878 -0.00000 -0.00002 -0.00001 -0.00003 2.78875 R2 2.78860 0.00000 0.00000 0.00001 0.00001 2.78862 R3 2.78911 0.00000 0.00001 -0.00001 -0.00000 2.78910 R4 5.79012 -0.01172 0.00000 0.00000 0.00000 5.79012 R5 2.06119 -0.00000 -0.00001 -0.00000 -0.00001 2.06118 R6 2.06134 0.00000 0.00002 0.00000 0.00002 2.06136 R7 2.09005 0.00000 -0.00000 0.00000 0.00000 2.09005 R8 2.06134 0.00000 0.00001 0.00000 0.00001 2.06135 R9 2.09008 -0.00000 0.00000 -0.00001 -0.00001 2.09007 R10 2.06106 -0.00000 -0.00000 -0.00000 -0.00001 2.06106 R11 2.06104 0.00000 -0.00001 0.00000 -0.00001 2.06103 R12 2.06148 -0.00000 0.00001 -0.00001 0.00001 2.06149 R13 2.09015 -0.00000 0.00001 -0.00000 0.00000 2.09015 A1 2.08473 -0.00000 -0.00003 0.00000 -0.00003 2.08471 A2 2.08345 0.00001 0.00005 0.00002 0.00007 2.08352 A3 1.64854 0.00000 -0.00011 0.00009 -0.00002 1.64852 A4 2.08395 -0.00000 0.00001 -0.00004 -0.00002 2.08393 A5 1.64743 0.00001 0.00004 0.00014 0.00017 1.64761 A6 1.64889 -0.00001 -0.00005 -0.00018 -0.00023 1.64866 A7 1.96683 0.00000 0.00009 0.00003 0.00012 1.96694 A8 1.96495 -0.00000 -0.00011 -0.00002 -0.00013 1.96482 A9 1.83806 0.00000 0.00006 -0.00000 0.00005 1.83811 A10 1.94554 0.00000 0.00002 -0.00000 0.00001 1.94556 A11 1.87091 0.00000 0.00009 0.00003 0.00012 1.87103 A12 1.86889 -0.00000 -0.00014 -0.00003 -0.00017 1.86871 A13 1.96440 -0.00000 -0.00005 -0.00003 -0.00008 1.96432 A14 1.83802 0.00000 0.00002 0.00002 0.00003 1.83805 A15 1.96772 0.00000 0.00006 0.00001 0.00007 1.96779 A16 1.86763 -0.00000 -0.00009 -0.00002 -0.00010 1.86753 A17 1.94557 -0.00000 0.00001 -0.00001 -0.00000 1.94557 A18 1.87179 0.00000 0.00005 0.00003 0.00008 1.87187 A19 1.96757 -0.00000 0.00010 -0.00007 0.00004 1.96761 A20 1.96379 -0.00000 -0.00008 0.00000 -0.00008 1.96371 A21 1.83880 0.00000 0.00001 0.00002 0.00004 1.83883 A22 1.94498 0.00000 0.00002 -0.00001 0.00001 1.94499 A23 1.87200 -0.00000 0.00005 -0.00000 0.00005 1.87205 A24 1.86816 0.00000 -0.00011 0.00006 -0.00005 1.86811 D1 -2.83003 -0.00000 -0.00133 -0.00020 -0.00153 -2.83156 D2 -0.61122 -0.00000 -0.00133 -0.00020 -0.00153 -0.61275 D3 1.41927 -0.00001 -0.00152 -0.00025 -0.00177 1.41750 D4 0.57816 -0.00000 -0.00147 -0.00015 -0.00161 0.57655 D5 2.79697 -0.00000 -0.00146 -0.00015 -0.00161 2.79536 D6 -1.45573 -0.00001 -0.00166 -0.00020 -0.00185 -1.45758 D7 -1.12668 0.00001 -0.00135 0.00001 -0.00135 -1.12802 D8 1.09213 0.00001 -0.00135 0.00001 -0.00134 1.09079 D9 3.12262 0.00000 -0.00155 -0.00004 -0.00158 3.12104 D10 2.79299 0.00000 -0.00078 -0.00018 -0.00096 2.79203 D11 -1.46150 0.00000 -0.00090 -0.00021 -0.00110 -1.46261 D12 0.57387 0.00000 -0.00080 -0.00015 -0.00095 0.57292 D13 -0.61527 0.00000 -0.00064 -0.00023 -0.00087 -0.61614 D14 1.41341 0.00000 -0.00076 -0.00025 -0.00101 1.41241 D15 -2.83439 0.00000 -0.00066 -0.00020 -0.00086 -2.83525 D16 1.08900 -0.00001 -0.00067 -0.00037 -0.00104 1.08796 D17 3.11769 -0.00001 -0.00079 -0.00039 -0.00118 3.11651 D18 -1.13012 -0.00001 -0.00069 -0.00033 -0.00103 -1.13114 D19 -2.83560 0.00000 -0.00097 0.00034 -0.00063 -2.83623 D20 -0.61792 -0.00000 -0.00093 0.00028 -0.00065 -0.61857 D21 1.41156 0.00000 -0.00110 0.00037 -0.00073 1.41082 D22 0.57247 0.00000 -0.00110 0.00039 -0.00071 0.57175 D23 2.79015 0.00000 -0.00106 0.00032 -0.00073 2.78942 D24 -1.46356 0.00000 -0.00123 0.00041 -0.00081 -1.46437 D25 -1.13097 -0.00000 -0.00112 0.00034 -0.00078 -1.13174 D26 1.08672 -0.00000 -0.00107 0.00028 -0.00080 1.08592 D27 3.11619 0.00000 -0.00124 0.00037 -0.00088 3.11532 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002794 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-1.647799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180225 -0.321684 0.110186 2 6 0 -0.027299 -0.050632 1.552741 3 1 0 1.015517 -0.049060 1.872454 4 1 0 -0.541977 0.859118 1.864773 5 1 0 -0.524663 -0.896364 2.063246 6 6 0 -1.448331 0.021436 -0.561967 7 1 0 -1.338041 0.108943 -1.643664 8 1 0 -2.120183 -0.836745 -0.373768 9 1 0 -1.925462 0.905113 -0.136513 10 6 0 0.775585 -1.222984 -0.562462 11 1 0 0.762832 -1.116726 -1.647850 12 1 0 1.787196 -1.131055 -0.164666 13 1 0 0.427284 -2.246433 -0.328783 14 17 0 1.251607 2.241367 -0.766581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475744 0.000000 3 H 2.147024 1.090727 0.000000 4 H 2.145631 1.090827 1.802952 0.000000 5 H 2.064785 1.106006 1.768185 1.766751 0.000000 6 C 1.475674 2.548826 3.464379 2.722545 2.930403 7 H 2.145220 3.458397 4.234063 3.674997 3.925991 8 H 2.064687 2.951198 3.936823 3.221452 2.913465 9 H 2.147497 2.714783 3.687242 2.433370 3.169621 10 C 1.475930 2.548159 2.713757 3.458697 2.948163 11 H 2.147589 3.464772 3.687316 4.236154 3.934264 12 H 2.145081 2.721983 2.432295 3.674841 3.219218 13 H 2.065531 2.927169 3.165424 3.923723 2.907007 14 Cl 3.064000 3.502587 3.502328 3.471539 4.583493 6 7 8 9 10 6 C 0.000000 7 H 1.090821 0.000000 8 H 1.106019 1.765986 0.000000 9 H 1.090665 1.802901 1.768693 0.000000 10 C 2.548408 2.722213 2.927500 3.464951 0.000000 11 H 2.713631 2.432273 3.164403 3.687668 1.090651 12 H 3.457560 3.673165 3.924022 4.234454 1.090894 13 H 2.952209 3.223831 2.911843 3.937591 1.106060 14 Cl 3.501375 3.467389 4.582362 3.503759 3.502854 11 12 13 14 11 H 0.000000 12 H 1.802599 0.000000 13 H 1.768833 1.766455 0.000000 14 Cl 3.506040 3.467331 4.583833 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415393 1.8099770 1.8097317 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.8471192069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180225 -0.321684 0.110186 2 C 2 1.9255 1.100 -0.027299 -0.050632 1.552741 3 H 3 1.4430 1.100 1.015517 -0.049060 1.872454 4 H 4 1.4430 1.100 -0.541977 0.859118 1.864773 5 H 5 1.4430 1.100 -0.524663 -0.896364 2.063246 6 C 6 1.9255 1.100 -1.448331 0.021436 -0.561967 7 H 7 1.4430 1.100 -1.338041 0.108943 -1.643664 8 H 8 1.4430 1.100 -2.120183 -0.836745 -0.373768 9 H 9 1.4430 1.100 -1.925462 0.905113 -0.136513 10 C 10 1.9255 1.100 0.775585 -1.222984 -0.562462 11 H 11 1.4430 1.100 0.762832 -1.116726 -1.647850 12 H 12 1.4430 1.100 1.787196 -1.131055 -0.164666 13 H 13 1.4430 1.100 0.427284 -2.246433 -0.328783 14 Cl 14 1.9735 1.100 1.251607 2.241367 -0.766581 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000091 -0.000098 0.000006 Rot= 1.000000 0.000007 -0.000004 0.000026 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1215. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 571 165. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1215. Iteration 1 A^-1*A deviation from orthogonality is 6.77D-12 for 771 680. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113313 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005474732 0.009815562 -0.003358466 2 6 -0.000002885 -0.000014828 0.000007831 3 1 -0.000010285 -0.000013780 0.000007132 4 1 -0.000002891 -0.000005770 0.000003280 5 1 -0.000019428 -0.000006152 -0.000007567 6 6 -0.000003352 0.000003042 0.000000540 7 1 0.000014178 0.000018104 -0.000005179 8 1 0.000002077 0.000015186 -0.000016106 9 1 0.000010002 0.000013736 -0.000006852 10 6 0.000004119 -0.000005145 0.000004018 11 1 0.000005247 0.000004426 0.000001093 12 1 -0.000006356 -0.000011012 0.000005541 13 1 -0.000013926 -0.000000530 -0.000006292 14 17 -0.005451232 -0.009812838 0.003371026 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815562 RMS 0.002558701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011720519 RMS 0.001465067 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 43 out of 51 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= -2.20D-08 DEPred=-1.65D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00297 0.00419 0.02145 0.04332 Eigenvalues --- 0.05116 0.05135 0.05232 0.05604 0.06210 Eigenvalues --- 0.06493 0.08403 0.15809 0.15987 0.15999 Eigenvalues --- 0.16001 0.16004 0.16015 0.16024 0.16161 Eigenvalues --- 0.17407 0.23853 0.24237 0.29797 0.29950 Eigenvalues --- 0.32039 0.34033 0.34046 0.34260 0.34347 Eigenvalues --- 0.34369 0.34370 0.34383 0.34451 0.34706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.40556480D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.36051 -0.36051 0.00000 Iteration 1 RMS(Cart)= 0.00035597 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78875 0.00000 -0.00001 0.00000 -0.00001 2.78875 R2 2.78862 0.00000 0.00001 0.00001 0.00002 2.78863 R3 2.78910 -0.00000 -0.00000 0.00002 0.00002 2.78912 R4 5.79012 -0.01172 0.00000 0.00000 0.00000 5.79012 R5 2.06118 -0.00000 -0.00000 -0.00000 -0.00001 2.06117 R6 2.06136 0.00000 0.00001 0.00000 0.00001 2.06138 R7 2.09005 0.00000 0.00000 0.00000 0.00000 2.09005 R8 2.06135 0.00000 0.00000 0.00000 0.00001 2.06136 R9 2.09007 -0.00000 -0.00000 -0.00001 -0.00001 2.09006 R10 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R11 2.06103 0.00000 -0.00000 0.00000 0.00000 2.06103 R12 2.06149 -0.00000 0.00000 -0.00001 -0.00001 2.06148 R13 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A1 2.08471 -0.00000 -0.00001 -0.00001 -0.00002 2.08469 A2 2.08352 -0.00000 0.00002 0.00001 0.00003 2.08355 A3 1.64852 0.00000 -0.00001 0.00009 0.00009 1.64861 A4 2.08393 0.00000 -0.00001 -0.00002 -0.00003 2.08391 A5 1.64761 0.00000 0.00006 0.00011 0.00018 1.64778 A6 1.64866 -0.00001 -0.00008 -0.00013 -0.00021 1.64845 A7 1.96694 0.00000 0.00004 0.00001 0.00005 1.96699 A8 1.96482 0.00000 -0.00005 -0.00000 -0.00005 1.96477 A9 1.83811 -0.00000 0.00002 -0.00002 -0.00000 1.83811 A10 1.94556 -0.00000 0.00001 -0.00000 0.00000 1.94556 A11 1.87103 0.00000 0.00004 0.00003 0.00007 1.87111 A12 1.86871 0.00000 -0.00006 -0.00002 -0.00008 1.86863 A13 1.96432 -0.00000 -0.00003 -0.00002 -0.00005 1.96427 A14 1.83805 -0.00000 0.00001 0.00000 0.00001 1.83807 A15 1.96779 0.00000 0.00003 0.00001 0.00004 1.96782 A16 1.86753 0.00000 -0.00004 0.00000 -0.00004 1.86749 A17 1.94557 -0.00000 -0.00000 -0.00002 -0.00002 1.94555 A18 1.87187 0.00000 0.00003 0.00003 0.00006 1.87193 A19 1.96761 -0.00000 0.00001 -0.00003 -0.00001 1.96759 A20 1.96371 0.00000 -0.00003 0.00002 -0.00001 1.96370 A21 1.83883 -0.00000 0.00001 -0.00001 0.00001 1.83884 A22 1.94499 -0.00000 0.00000 -0.00001 -0.00001 1.94498 A23 1.87205 0.00000 0.00002 -0.00001 0.00000 1.87206 A24 1.86811 0.00000 -0.00002 0.00004 0.00003 1.86814 D1 -2.83156 -0.00000 -0.00055 -0.00010 -0.00066 -2.83222 D2 -0.61275 -0.00000 -0.00055 -0.00010 -0.00065 -0.61340 D3 1.41750 -0.00000 -0.00064 -0.00013 -0.00077 1.41673 D4 0.57655 -0.00000 -0.00058 -0.00002 -0.00060 0.57595 D5 2.79536 -0.00000 -0.00058 -0.00001 -0.00059 2.79476 D6 -1.45758 -0.00000 -0.00067 -0.00004 -0.00071 -1.45829 D7 -1.12802 0.00000 -0.00049 0.00008 -0.00040 -1.12843 D8 1.09079 0.00000 -0.00048 0.00008 -0.00040 1.09039 D9 3.12104 0.00000 -0.00057 0.00005 -0.00052 3.12052 D10 2.79203 0.00000 -0.00035 -0.00009 -0.00044 2.79159 D11 -1.46261 0.00000 -0.00040 -0.00010 -0.00050 -1.46310 D12 0.57292 0.00000 -0.00034 -0.00006 -0.00040 0.57252 D13 -0.61614 0.00000 -0.00031 -0.00017 -0.00049 -0.61663 D14 1.41241 -0.00000 -0.00036 -0.00018 -0.00055 1.41186 D15 -2.83525 0.00000 -0.00031 -0.00014 -0.00045 -2.83570 D16 1.08796 -0.00000 -0.00037 -0.00026 -0.00064 1.08733 D17 3.11651 -0.00001 -0.00043 -0.00027 -0.00069 3.11582 D18 -1.13114 -0.00000 -0.00037 -0.00023 -0.00060 -1.13174 D19 -2.83623 -0.00000 -0.00023 0.00025 0.00002 -2.83622 D20 -0.61857 -0.00000 -0.00024 0.00022 -0.00001 -0.61858 D21 1.41082 0.00000 -0.00026 0.00028 0.00002 1.41084 D22 0.57175 0.00000 -0.00026 0.00033 0.00008 0.57183 D23 2.78942 0.00000 -0.00026 0.00031 0.00004 2.78946 D24 -1.46437 0.00000 -0.00029 0.00037 0.00008 -1.46430 D25 -1.13174 0.00000 -0.00028 0.00028 -0.00000 -1.13174 D26 1.08592 -0.00000 -0.00029 0.00025 -0.00003 1.08589 D27 3.11532 0.00000 -0.00032 0.00031 -0.00000 3.11531 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-6.545892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4757 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4757 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4759 -DE/DX = 0.0 ! ! R4 R(1,14) 3.064 -DE/DX = -0.0117 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.106 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.106 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.445 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3767 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.4534 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4005 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.401 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.4612 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6975 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5759 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3162 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.4722 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2022 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0692 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5473 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3127 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.7458 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0016 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4727 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2504 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7355 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5125 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3574 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4399 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2607 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.0347 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.2364 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.108 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.2168 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 33.0338 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 160.1622 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -83.513 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.631 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4975 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.8223 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.9716 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -83.8013 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 32.826 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.3023 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9249 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.4479 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3358 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.5629 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.8098 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.5043 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.4415 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.8343 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 32.7591 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.8219 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -83.9024 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.8441 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2187 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.4945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181159 -0.323324 0.110794 2 6 0 -0.028219 -0.052263 1.553343 3 1 0 1.014549 -0.051200 1.873198 4 1 0 -0.542476 0.857783 1.865228 5 1 0 -0.526170 -0.897645 2.063855 6 6 0 -1.449346 0.019654 -0.561296 7 1 0 -1.338976 0.107606 -1.642952 8 1 0 -2.120921 -0.838830 -0.373529 9 1 0 -1.926793 0.903030 -0.135574 10 6 0 0.774681 -1.224558 -0.561918 11 1 0 0.761875 -1.118257 -1.647301 12 1 0 1.786301 -1.132559 -0.164170 13 1 0 0.426447 -2.248034 -0.328262 14 17 0 1.264047 2.262891 -0.774269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475741 0.000000 3 H 2.147053 1.090722 0.000000 4 H 2.145601 1.090833 1.802954 0.000000 5 H 2.064782 1.106006 1.768230 1.766705 0.000000 6 C 1.475682 2.548818 3.464472 2.722663 2.930036 7 H 2.145196 3.458315 4.234102 3.674848 3.925761 8 H 2.064701 2.951427 3.936917 3.222114 2.913336 9 H 2.147528 2.714702 3.687440 2.433432 3.168858 10 C 1.475939 2.548186 2.713687 3.458625 2.948520 11 H 2.147588 3.464782 3.687326 4.236028 3.934515 12 H 2.145080 2.722017 2.432244 3.674660 3.219752 13 H 2.065542 2.927211 3.165181 3.923813 2.907447 14 Cl 3.092000 3.528125 3.525103 3.493537 4.609644 6 7 8 9 10 6 C 0.000000 7 H 1.090824 0.000000 8 H 1.106013 1.765960 0.000000 9 H 1.090664 1.802891 1.768724 0.000000 10 C 2.548403 2.722286 2.927249 3.465020 0.000000 11 H 2.713623 2.432352 3.164031 3.687799 1.090652 12 H 3.457560 3.673169 3.923837 4.234561 1.090891 13 H 2.952171 3.223999 2.911526 3.937521 1.106058 14 Cl 3.527035 3.489355 4.608609 3.526842 3.528013 11 12 13 14 11 H 0.000000 12 H 1.802590 0.000000 13 H 1.768834 1.766469 0.000000 14 Cl 3.527964 3.489134 4.609657 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4415263 1.7852505 1.7850243 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.2223046369 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.181159 -0.323324 0.110794 2 C 2 1.9255 1.100 -0.028219 -0.052263 1.553343 3 H 3 1.4430 1.100 1.014549 -0.051200 1.873198 4 H 4 1.4430 1.100 -0.542476 0.857783 1.865228 5 H 5 1.4430 1.100 -0.526170 -0.897645 2.063855 6 C 6 1.9255 1.100 -1.449346 0.019654 -0.561296 7 H 7 1.4430 1.100 -1.338976 0.107606 -1.642952 8 H 8 1.4430 1.100 -2.120921 -0.838830 -0.373529 9 H 9 1.4430 1.100 -1.926793 0.903030 -0.135574 10 C 10 1.9255 1.100 0.774681 -1.224558 -0.561918 11 H 11 1.4430 1.100 0.761875 -1.118257 -1.647301 12 H 12 1.4430 1.100 1.786301 -1.132559 -0.164170 13 H 13 1.4430 1.100 0.426447 -2.248034 -0.328262 14 Cl 14 1.9735 1.100 1.264047 2.262891 -0.774269 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.07D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006752 0.011818 -0.004126 Rot= 1.000000 0.000031 -0.000009 0.000034 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1222. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 770 473. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1222. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-11 for 873 681. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022499741 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004770648 0.008555963 -0.002934129 2 6 0.000201984 0.000320417 -0.000311480 3 1 0.000011382 -0.000054558 0.000040044 4 1 -0.000056005 -0.000006377 0.000039869 5 1 -0.000031448 -0.000020864 -0.000066205 6 6 0.000365787 0.000344476 -0.000031955 7 1 -0.000000920 -0.000010144 -0.000045012 8 1 0.000053875 -0.000007765 0.000009428 9 1 -0.000026949 0.000014445 0.000020277 10 6 0.000079151 0.000499767 -0.000055557 11 1 -0.000015771 -0.000016689 -0.000032871 12 1 0.000023693 -0.000039938 0.000033753 13 1 -0.000052812 0.000029383 0.000031161 14 17 -0.005322616 -0.009608115 0.003302678 ------------------------------------------------------------------- Cartesian Forces: Max 0.009608115 RMS 0.002375023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011469603 RMS 0.001435769 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00297 0.00419 0.02145 0.04332 Eigenvalues --- 0.05116 0.05135 0.05232 0.05604 0.06210 Eigenvalues --- 0.06493 0.08403 0.15809 0.15987 0.15999 Eigenvalues --- 0.16001 0.16004 0.16015 0.16024 0.16161 Eigenvalues --- 0.17407 0.23852 0.24237 0.29797 0.29950 Eigenvalues --- 0.32039 0.34033 0.34046 0.34260 0.34347 Eigenvalues --- 0.34369 0.34370 0.34383 0.34451 0.34706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.78559908D-06 EMin= 4.21007171D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00227402 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78875 -0.00023 0.00000 -0.00093 -0.00093 2.78782 R2 2.78863 -0.00024 0.00000 -0.00091 -0.00091 2.78772 R3 2.78912 -0.00025 0.00000 -0.00089 -0.00089 2.78823 R4 5.84303 -0.01147 0.00000 0.00000 0.00000 5.84303 R5 2.06117 0.00003 0.00000 -0.00001 -0.00001 2.06115 R6 2.06138 0.00004 0.00000 0.00007 0.00007 2.06145 R7 2.09005 -0.00001 0.00000 0.00018 0.00018 2.09023 R8 2.06136 0.00004 0.00000 0.00007 0.00007 2.06143 R9 2.09006 -0.00001 0.00000 0.00016 0.00016 2.09022 R10 2.06106 0.00003 0.00000 -0.00001 -0.00001 2.06104 R11 2.06103 0.00003 0.00000 0.00002 0.00002 2.06106 R12 2.06148 0.00003 0.00000 0.00001 0.00001 2.06150 R13 2.09015 -0.00001 0.00000 0.00018 0.00018 2.09033 A1 2.08469 0.00001 0.00000 0.00065 0.00064 2.08533 A2 2.08355 0.00002 0.00000 0.00069 0.00068 2.08423 A3 1.64861 -0.00004 0.00000 -0.00190 -0.00189 1.64671 A4 2.08391 0.00001 0.00000 0.00055 0.00054 2.08445 A5 1.64778 -0.00003 0.00000 -0.00179 -0.00179 1.64599 A6 1.64845 -0.00007 0.00000 -0.00342 -0.00342 1.64502 A7 1.96699 0.00004 0.00000 0.00055 0.00055 1.96754 A8 1.96477 0.00004 0.00000 0.00016 0.00016 1.96493 A9 1.83811 -0.00011 0.00000 -0.00066 -0.00066 1.83746 A10 1.94556 -0.00000 0.00000 0.00071 0.00071 1.94627 A11 1.87111 0.00002 0.00000 -0.00014 -0.00014 1.87096 A12 1.86863 0.00001 0.00000 -0.00081 -0.00081 1.86783 A13 1.96427 0.00003 0.00000 -0.00001 -0.00001 1.96427 A14 1.83807 -0.00012 0.00000 -0.00057 -0.00057 1.83750 A15 1.96782 0.00003 0.00000 0.00054 0.00054 1.96836 A16 1.86749 0.00002 0.00000 -0.00066 -0.00066 1.86683 A17 1.94555 0.00000 0.00000 0.00059 0.00059 1.94613 A18 1.87193 0.00002 0.00000 -0.00004 -0.00004 1.87188 A19 1.96759 0.00002 0.00000 0.00021 0.00021 1.96780 A20 1.96370 0.00003 0.00000 0.00015 0.00015 1.96386 A21 1.83884 -0.00011 0.00000 -0.00051 -0.00051 1.83833 A22 1.94498 0.00000 0.00000 0.00058 0.00058 1.94556 A23 1.87206 0.00003 0.00000 -0.00019 -0.00019 1.87186 A24 1.86814 0.00002 0.00000 -0.00036 -0.00036 1.86778 D1 -2.83222 0.00005 0.00000 0.00110 0.00110 -2.83112 D2 -0.61340 0.00011 0.00000 0.00267 0.00267 -0.61074 D3 1.41673 0.00007 0.00000 0.00139 0.00139 1.41812 D4 0.57595 -0.00012 0.00000 -0.00693 -0.00693 0.56902 D5 2.79476 -0.00006 0.00000 -0.00536 -0.00536 2.78940 D6 -1.45829 -0.00009 0.00000 -0.00664 -0.00664 -1.46493 D7 -1.12843 -0.00002 0.00000 -0.00197 -0.00198 -1.13040 D8 1.09039 0.00005 0.00000 -0.00041 -0.00041 1.08998 D9 3.12052 0.00001 0.00000 -0.00169 -0.00169 3.11883 D10 2.79159 -0.00005 0.00000 -0.00602 -0.00602 2.78557 D11 -1.46310 -0.00008 0.00000 -0.00716 -0.00716 -1.47026 D12 0.57252 -0.00011 0.00000 -0.00728 -0.00728 0.56524 D13 -0.61663 0.00012 0.00000 0.00203 0.00203 -0.61460 D14 1.41186 0.00009 0.00000 0.00090 0.00090 1.41276 D15 -2.83570 0.00006 0.00000 0.00078 0.00078 -2.83493 D16 1.08733 0.00002 0.00000 -0.00289 -0.00289 1.08444 D17 3.11582 -0.00002 0.00000 -0.00402 -0.00402 3.11180 D18 -1.13174 -0.00004 0.00000 -0.00414 -0.00414 -1.13589 D19 -2.83622 0.00006 0.00000 0.00255 0.00255 -2.83367 D20 -0.61858 0.00011 0.00000 0.00364 0.00364 -0.61494 D21 1.41084 0.00008 0.00000 0.00298 0.00298 1.41383 D22 0.57183 -0.00011 0.00000 -0.00549 -0.00549 0.56634 D23 2.78946 -0.00006 0.00000 -0.00440 -0.00440 2.78506 D24 -1.46430 -0.00009 0.00000 -0.00506 -0.00506 -1.46935 D25 -1.13174 -0.00003 0.00000 -0.00152 -0.00152 -1.13326 D26 1.08589 0.00002 0.00000 -0.00043 -0.00043 1.08546 D27 3.11531 -0.00001 0.00000 -0.00108 -0.00108 3.11423 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007597 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-3.892732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182789 -0.325933 0.111917 2 6 0 -0.028077 -0.051977 1.553228 3 1 0 1.014761 -0.052759 1.872833 4 1 0 -0.540988 0.859306 1.863846 5 1 0 -0.527778 -0.895380 2.065509 6 6 0 -1.449335 0.019616 -0.560890 7 1 0 -1.337355 0.110165 -1.642203 8 1 0 -2.121060 -0.839673 -0.376876 9 1 0 -1.927743 0.901527 -0.133232 10 6 0 0.774621 -1.223855 -0.561952 11 1 0 0.760550 -1.117285 -1.647305 12 1 0 1.786227 -1.130036 -0.164575 13 1 0 0.428832 -2.248294 -0.328434 14 17 0 1.263975 2.258871 -0.774720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475251 0.000000 3 H 2.146992 1.090715 0.000000 4 H 2.145309 1.090870 1.803414 0.000000 5 H 2.063930 1.106102 1.768208 1.766286 0.000000 6 C 1.475199 2.548450 3.464104 2.722043 2.929924 7 H 2.144794 3.457062 4.232549 3.672572 3.926023 8 H 2.063914 2.954039 3.938756 3.225522 2.916659 9 H 2.147468 2.713309 3.686907 2.431705 3.165949 10 C 1.475466 2.547864 2.712436 3.457583 2.950879 11 H 2.147322 3.464135 3.686355 4.234276 3.936244 12 H 2.144774 2.721168 2.430373 3.672588 3.222259 13 H 2.064815 2.928007 3.163741 3.924770 2.911433 14 Cl 3.092000 3.525444 3.523531 3.489799 4.607230 6 7 8 9 10 6 C 0.000000 7 H 1.090860 0.000000 8 H 1.106098 1.765626 0.000000 9 H 1.090657 1.803276 1.768759 0.000000 10 C 2.547980 2.721580 2.926913 3.464653 0.000000 11 H 2.712274 2.430609 3.161445 3.687131 1.090664 12 H 3.456534 3.671273 3.923809 4.233415 1.090897 13 H 2.953805 3.226101 2.913505 3.938644 1.106153 14 Cl 3.524491 3.483731 4.606269 3.527173 3.523368 11 12 13 14 11 H 0.000000 12 H 1.802961 0.000000 13 H 1.768796 1.766316 0.000000 14 Cl 3.523247 3.482773 4.605558 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4425160 1.7878675 1.7876484 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.3040070548 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182789 -0.325933 0.111917 2 C 2 1.9255 1.100 -0.028077 -0.051977 1.553228 3 H 3 1.4430 1.100 1.014761 -0.052759 1.872833 4 H 4 1.4430 1.100 -0.540988 0.859306 1.863846 5 H 5 1.4430 1.100 -0.527778 -0.895380 2.065509 6 C 6 1.9255 1.100 -1.449335 0.019616 -0.560890 7 H 7 1.4430 1.100 -1.337355 0.110165 -1.642203 8 H 8 1.4430 1.100 -2.121060 -0.839673 -0.376876 9 H 9 1.4430 1.100 -1.927743 0.901527 -0.133232 10 C 10 1.9255 1.100 0.774621 -1.223855 -0.561952 11 H 11 1.4430 1.100 0.760550 -1.117285 -1.647305 12 H 12 1.4430 1.100 1.786227 -1.130036 -0.164575 13 H 13 1.4430 1.100 0.428832 -2.248294 -0.328434 14 Cl 14 1.9735 1.100 1.263975 2.258871 -0.774720 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000667 -0.002435 0.000351 Rot= 1.000000 0.000168 -0.000049 0.000196 Ang= 0.03 deg. 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. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 710 566. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1221. Iteration 1 A^-1*A deviation from orthogonality is 4.59D-11 for 772 681. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503675 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005301312 0.009465552 -0.003238863 2 6 -0.000014597 -0.000007702 -0.000007416 3 1 -0.000008058 -0.000025339 0.000010299 4 1 -0.000004177 -0.000007164 0.000003315 5 1 -0.000011911 -0.000009163 0.000001839 6 6 0.000017534 0.000019636 -0.000017669 7 1 0.000010251 0.000015558 -0.000005189 8 1 -0.000010248 0.000019210 -0.000013280 9 1 0.000007944 0.000012606 0.000001146 10 6 -0.000012267 0.000019545 -0.000020320 11 1 0.000002383 -0.000004820 0.000003905 12 1 -0.000001664 -0.000014401 0.000012573 13 1 -0.000004419 -0.000009070 -0.000002804 14 17 -0.005272083 -0.009474450 0.003272464 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474450 RMS 0.002471095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011325535 RMS 0.001415697 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.89D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4303D-02 Trust test= 1.01D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00299 0.00420 0.02113 0.04332 Eigenvalues --- 0.05106 0.05129 0.05221 0.05607 0.06214 Eigenvalues --- 0.06495 0.08411 0.15808 0.15987 0.15999 Eigenvalues --- 0.16001 0.16004 0.16015 0.16024 0.16158 Eigenvalues --- 0.17481 0.23912 0.24282 0.29795 0.29955 Eigenvalues --- 0.32070 0.34033 0.34046 0.34261 0.34347 Eigenvalues --- 0.34369 0.34370 0.34384 0.34446 0.34766 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.33211499D-08 EMin= 4.17831003D-04 Quartic linear search produced a step of 0.01112. Iteration 1 RMS(Cart)= 0.00104844 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78782 -0.00000 -0.00001 0.00001 -0.00000 2.78782 R2 2.78772 0.00000 -0.00001 0.00000 -0.00001 2.78772 R3 2.78823 -0.00000 -0.00001 -0.00004 -0.00005 2.78818 R4 5.84303 -0.01133 0.00000 0.00000 0.00000 5.84303 R5 2.06115 0.00000 -0.00000 -0.00001 -0.00001 2.06114 R6 2.06145 0.00000 0.00000 0.00001 0.00002 2.06146 R7 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 R8 2.06143 -0.00000 0.00000 0.00001 0.00001 2.06143 R9 2.09022 0.00000 0.00000 0.00001 0.00001 2.09023 R10 2.06104 0.00000 -0.00000 -0.00000 -0.00000 2.06104 R11 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R12 2.06150 0.00001 0.00000 0.00002 0.00002 2.06152 R13 2.09033 0.00001 0.00000 0.00002 0.00002 2.09035 A1 2.08533 -0.00000 0.00001 -0.00002 -0.00001 2.08531 A2 2.08423 -0.00000 0.00001 -0.00002 -0.00001 2.08422 A3 1.64671 -0.00000 -0.00002 -0.00008 -0.00010 1.64661 A4 2.08445 0.00000 0.00001 0.00004 0.00005 2.08450 A5 1.64599 0.00000 -0.00002 0.00007 0.00005 1.64605 A6 1.64502 -0.00000 -0.00004 0.00000 -0.00004 1.64499 A7 1.96754 -0.00000 0.00001 0.00010 0.00010 1.96764 A8 1.96493 -0.00000 0.00000 -0.00013 -0.00013 1.96481 A9 1.83746 0.00001 -0.00001 0.00007 0.00006 1.83752 A10 1.94627 0.00000 0.00001 0.00001 0.00001 1.94628 A11 1.87096 -0.00001 -0.00000 0.00010 0.00009 1.87106 A12 1.86783 -0.00000 -0.00001 -0.00014 -0.00015 1.86768 A13 1.96427 0.00000 -0.00000 -0.00004 -0.00004 1.96423 A14 1.83750 0.00001 -0.00001 0.00002 0.00002 1.83751 A15 1.96836 -0.00000 0.00001 0.00004 0.00005 1.96841 A16 1.86683 -0.00000 -0.00001 -0.00007 -0.00008 1.86676 A17 1.94613 0.00000 0.00001 0.00002 0.00002 1.94616 A18 1.87188 -0.00001 -0.00000 0.00002 0.00002 1.87191 A19 1.96780 0.00001 0.00000 0.00016 0.00016 1.96796 A20 1.96386 -0.00001 0.00000 -0.00015 -0.00015 1.96371 A21 1.83833 0.00001 -0.00001 -0.00000 -0.00001 1.83832 A22 1.94556 0.00000 0.00001 0.00004 0.00005 1.94561 A23 1.87186 -0.00000 -0.00000 0.00013 0.00012 1.87199 A24 1.86778 -0.00001 -0.00000 -0.00019 -0.00019 1.86758 D1 -2.83112 -0.00000 0.00001 -0.00143 -0.00142 -2.83254 D2 -0.61074 -0.00000 0.00003 -0.00145 -0.00142 -0.61216 D3 1.41812 0.00000 0.00002 -0.00164 -0.00163 1.41649 D4 0.56902 -0.00000 -0.00008 -0.00145 -0.00153 0.56750 D5 2.78940 -0.00000 -0.00006 -0.00147 -0.00153 2.78787 D6 -1.46493 -0.00000 -0.00007 -0.00166 -0.00173 -1.46666 D7 -1.13040 0.00000 -0.00002 -0.00140 -0.00142 -1.13183 D8 1.08998 0.00000 -0.00000 -0.00142 -0.00142 1.08855 D9 3.11883 0.00000 -0.00002 -0.00161 -0.00163 3.11720 D10 2.78557 0.00000 -0.00007 -0.00070 -0.00076 2.78481 D11 -1.47026 0.00000 -0.00008 -0.00078 -0.00086 -1.47112 D12 0.56524 -0.00000 -0.00008 -0.00072 -0.00080 0.56444 D13 -0.61460 0.00000 0.00002 -0.00069 -0.00067 -0.61527 D14 1.41276 0.00000 0.00001 -0.00078 -0.00077 1.41199 D15 -2.83493 -0.00000 0.00001 -0.00071 -0.00071 -2.83563 D16 1.08444 0.00000 -0.00003 -0.00064 -0.00067 1.08377 D17 3.11180 0.00000 -0.00004 -0.00073 -0.00077 3.11102 D18 -1.13589 -0.00000 -0.00005 -0.00066 -0.00071 -1.13660 D19 -2.83367 -0.00000 0.00003 -0.00173 -0.00170 -2.83537 D20 -0.61494 0.00000 0.00004 -0.00166 -0.00162 -0.61656 D21 1.41383 -0.00000 0.00003 -0.00196 -0.00193 1.41190 D22 0.56634 -0.00000 -0.00006 -0.00173 -0.00180 0.56454 D23 2.78506 0.00000 -0.00005 -0.00167 -0.00172 2.78335 D24 -1.46935 -0.00001 -0.00006 -0.00197 -0.00203 -1.47138 D25 -1.13326 -0.00000 -0.00002 -0.00182 -0.00184 -1.13510 D26 1.08546 -0.00000 -0.00000 -0.00176 -0.00176 1.08370 D27 3.11423 -0.00001 -0.00001 -0.00206 -0.00207 3.11216 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-2.213692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182815 -0.325989 0.111858 2 6 0 -0.028073 -0.052122 1.553181 3 1 0 1.014646 -0.054328 1.873149 4 1 0 -0.539818 0.859941 1.863460 5 1 0 -0.529265 -0.894631 2.065473 6 6 0 -1.449367 0.019640 -0.560890 7 1 0 -1.337214 0.110994 -1.642121 8 1 0 -2.120828 -0.840038 -0.377695 9 1 0 -1.928176 0.901062 -0.132678 10 6 0 0.774635 -1.223776 -0.562079 11 1 0 0.759450 -1.118475 -1.647532 12 1 0 1.786523 -1.128621 -0.165709 13 1 0 0.430101 -2.248276 -0.326921 14 17 0 1.264041 2.258912 -0.774348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475249 0.000000 3 H 2.147058 1.090710 0.000000 4 H 2.145225 1.090879 1.803425 0.000000 5 H 2.063976 1.106100 1.768265 1.766195 0.000000 6 C 1.475196 2.548436 3.464300 2.722289 2.929209 7 H 2.144769 3.456937 4.232694 3.672310 3.925598 8 H 2.063930 2.954440 3.938888 3.226809 2.916355 9 H 2.147496 2.713130 3.687318 2.431830 3.164386 10 C 1.475440 2.547830 2.712112 3.457297 2.951698 11 H 2.147405 3.464370 3.686831 4.234299 3.936661 12 H 2.144657 2.721432 2.430399 3.672025 3.224252 13 H 2.064796 2.927080 3.161552 3.924223 2.911406 14 Cl 3.092000 3.525313 3.524559 3.488418 4.607100 6 7 8 9 10 6 C 0.000000 7 H 1.090864 0.000000 8 H 1.106104 1.765584 0.000000 9 H 1.090655 1.803291 1.768778 0.000000 10 C 2.547993 2.721766 2.926595 3.464752 0.000000 11 H 2.712004 2.430561 3.160066 3.687363 1.090654 12 H 3.456249 3.670718 3.923724 4.233166 1.090909 13 H 2.954756 3.227896 2.914267 3.939230 1.106166 14 Cl 3.524555 3.483261 4.606318 3.527853 3.523308 11 12 13 14 11 H 0.000000 12 H 1.802992 0.000000 13 H 1.768879 1.766210 0.000000 14 Cl 3.524742 3.481209 4.605475 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4425354 1.7879011 1.7876818 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.3051519126 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182815 -0.325989 0.111858 2 C 2 1.9255 1.100 -0.028073 -0.052122 1.553181 3 H 3 1.4430 1.100 1.014646 -0.054328 1.873149 4 H 4 1.4430 1.100 -0.539818 0.859941 1.863460 5 H 5 1.4430 1.100 -0.529265 -0.894631 2.065473 6 C 6 1.9255 1.100 -1.449367 0.019640 -0.560890 7 H 7 1.4430 1.100 -1.337214 0.110994 -1.642121 8 H 8 1.4430 1.100 -2.120828 -0.840038 -0.377695 9 H 9 1.4430 1.100 -1.928176 0.901062 -0.132678 10 C 10 1.9255 1.100 0.774635 -1.223776 -0.562079 11 H 11 1.4430 1.100 0.759450 -1.118475 -1.647532 12 H 12 1.4430 1.100 1.786523 -1.128621 -0.165709 13 H 13 1.4430 1.100 0.430101 -2.248276 -0.326921 14 Cl 14 1.9735 1.100 1.264041 2.258912 -0.774348 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000014 -0.000019 0.000077 Rot= 1.000000 -0.000047 0.000016 0.000004 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 754 473. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-10 for 871 680. Iteration 2 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1040. Iteration 2 A*A^-1 deviation from orthogonality is 3.21D-15 for 715 533. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 1040. Iteration 2 A^-1*A deviation from orthogonality is 7.85D-16 for 755 523. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503706 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005298189 0.009472714 -0.003241305 2 6 -0.000017693 -0.000011201 0.000000876 3 1 -0.000007814 -0.000021315 0.000007783 4 1 -0.000001565 -0.000006473 0.000003939 5 1 -0.000011968 -0.000008356 -0.000001939 6 6 0.000010866 0.000016617 -0.000011423 7 1 0.000012207 0.000017290 -0.000004130 8 1 -0.000006207 0.000018952 -0.000013114 9 1 0.000008689 0.000014117 -0.000001160 10 6 -0.000007837 -0.000000313 -0.000015549 11 1 0.000004254 -0.000000077 0.000002906 12 1 -0.000002422 -0.000014201 0.000008967 13 1 -0.000006271 -0.000004849 -0.000004917 14 17 -0.005272428 -0.009472905 0.003269067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009472905 RMS 0.002471428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011323427 RMS 0.001415431 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.11D-08 DEPred=-2.21D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.52D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00037 0.00220 0.00420 0.02098 0.04331 Eigenvalues --- 0.05119 0.05138 0.05208 0.05604 0.06164 Eigenvalues --- 0.06229 0.08405 0.15806 0.15966 0.15994 Eigenvalues --- 0.16002 0.16007 0.16016 0.16068 0.16127 Eigenvalues --- 0.16989 0.23900 0.24256 0.29835 0.30049 Eigenvalues --- 0.32377 0.34037 0.34062 0.34257 0.34327 Eigenvalues --- 0.34362 0.34369 0.34376 0.34422 0.34587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.45961073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56725 -0.56725 Iteration 1 RMS(Cart)= 0.00061373 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78782 0.00000 -0.00000 0.00001 0.00001 2.78783 R2 2.78772 0.00000 -0.00000 -0.00001 -0.00001 2.78771 R3 2.78818 0.00001 -0.00003 0.00004 0.00001 2.78819 R4 5.84303 -0.01132 0.00000 0.00000 0.00000 5.84303 R5 2.06114 0.00000 -0.00001 0.00000 -0.00000 2.06114 R6 2.06146 0.00000 0.00001 -0.00000 0.00001 2.06147 R7 2.09023 -0.00000 -0.00000 -0.00001 -0.00001 2.09022 R8 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R9 2.09023 0.00000 0.00001 0.00000 0.00001 2.09024 R10 2.06104 0.00000 -0.00000 0.00000 0.00000 2.06104 R11 2.06104 -0.00000 -0.00001 -0.00001 -0.00002 2.06102 R12 2.06152 0.00000 0.00001 0.00001 0.00002 2.06154 R13 2.09035 0.00000 0.00001 -0.00000 0.00001 2.09036 A1 2.08531 -0.00000 -0.00001 -0.00001 -0.00002 2.08529 A2 2.08422 0.00000 -0.00001 -0.00001 -0.00002 2.08420 A3 1.64661 0.00000 -0.00006 -0.00001 -0.00006 1.64655 A4 2.08450 0.00000 0.00003 0.00002 0.00005 2.08455 A5 1.64605 0.00000 0.00003 -0.00002 0.00001 1.64605 A6 1.64499 -0.00000 -0.00002 0.00003 0.00001 1.64500 A7 1.96764 -0.00000 0.00006 -0.00005 0.00001 1.96766 A8 1.96481 -0.00000 -0.00007 0.00002 -0.00006 1.96475 A9 1.83752 0.00001 0.00004 0.00004 0.00007 1.83759 A10 1.94628 0.00000 0.00001 -0.00001 -0.00001 1.94628 A11 1.87106 -0.00000 0.00005 -0.00003 0.00002 1.87108 A12 1.86768 -0.00000 -0.00008 0.00004 -0.00004 1.86764 A13 1.96423 0.00000 -0.00002 0.00001 -0.00001 1.96422 A14 1.83751 0.00000 0.00001 -0.00000 0.00001 1.83752 A15 1.96841 -0.00000 0.00003 -0.00001 0.00002 1.96842 A16 1.86676 -0.00000 -0.00004 0.00002 -0.00003 1.86673 A17 1.94616 0.00000 0.00001 0.00001 0.00003 1.94618 A18 1.87191 -0.00000 0.00001 -0.00003 -0.00002 1.87189 A19 1.96796 0.00000 0.00009 0.00003 0.00013 1.96809 A20 1.96371 -0.00000 -0.00008 -0.00002 -0.00011 1.96360 A21 1.83832 0.00001 -0.00000 0.00002 0.00002 1.83834 A22 1.94561 -0.00000 0.00003 -0.00001 0.00002 1.94563 A23 1.87199 -0.00000 0.00007 0.00003 0.00010 1.87209 A24 1.86758 -0.00000 -0.00011 -0.00005 -0.00016 1.86742 D1 -2.83254 -0.00000 -0.00081 0.00026 -0.00054 -2.83308 D2 -0.61216 -0.00000 -0.00081 0.00022 -0.00059 -0.61275 D3 1.41649 0.00000 -0.00092 0.00030 -0.00062 1.41587 D4 0.56750 -0.00000 -0.00087 0.00026 -0.00060 0.56689 D5 2.78787 -0.00000 -0.00087 0.00022 -0.00065 2.78723 D6 -1.46666 0.00000 -0.00098 0.00030 -0.00068 -1.46734 D7 -1.13183 0.00000 -0.00081 0.00023 -0.00058 -1.13240 D8 1.08855 0.00000 -0.00081 0.00018 -0.00062 1.08793 D9 3.11720 0.00000 -0.00092 0.00026 -0.00066 3.11655 D10 2.78481 0.00000 -0.00043 0.00021 -0.00023 2.78458 D11 -1.47112 0.00000 -0.00049 0.00023 -0.00026 -1.47138 D12 0.56444 -0.00000 -0.00045 0.00018 -0.00027 0.56417 D13 -0.61527 0.00000 -0.00038 0.00020 -0.00018 -0.61544 D14 1.41199 0.00000 -0.00044 0.00023 -0.00021 1.41178 D15 -2.83563 0.00000 -0.00040 0.00018 -0.00022 -2.83585 D16 1.08377 -0.00000 -0.00038 0.00023 -0.00015 1.08362 D17 3.11102 0.00000 -0.00044 0.00026 -0.00018 3.11084 D18 -1.13660 -0.00000 -0.00040 0.00021 -0.00020 -1.13679 D19 -2.83537 -0.00000 -0.00096 -0.00027 -0.00124 -2.83660 D20 -0.61656 0.00000 -0.00092 -0.00028 -0.00120 -0.61776 D21 1.41190 -0.00000 -0.00110 -0.00034 -0.00144 1.41046 D22 0.56454 -0.00000 -0.00102 -0.00027 -0.00129 0.56326 D23 2.78335 0.00000 -0.00097 -0.00027 -0.00125 2.78210 D24 -1.47138 -0.00000 -0.00115 -0.00034 -0.00149 -1.47287 D25 -1.13510 -0.00000 -0.00104 -0.00026 -0.00131 -1.13641 D26 1.08370 -0.00000 -0.00100 -0.00027 -0.00127 1.08243 D27 3.11216 -0.00000 -0.00117 -0.00033 -0.00151 3.11065 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-8.871869D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182846 -0.326021 0.111798 2 6 0 -0.028126 -0.052256 1.553148 3 1 0 1.014546 -0.055071 1.873260 4 1 0 -0.539361 0.860139 1.863303 5 1 0 -0.529927 -0.894398 2.065438 6 6 0 -1.449370 0.019727 -0.560931 7 1 0 -1.337147 0.111375 -1.642129 8 1 0 -2.120801 -0.840046 -0.378039 9 1 0 -1.928282 0.900985 -0.132496 10 6 0 0.774634 -1.223761 -0.562169 11 1 0 0.758699 -1.119371 -1.647690 12 1 0 1.786721 -1.127675 -0.166497 13 1 0 0.430997 -2.248299 -0.325837 14 17 0 1.264102 2.258965 -0.774011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475254 0.000000 3 H 2.147070 1.090709 0.000000 4 H 2.145193 1.090882 1.803424 0.000000 5 H 2.064033 1.106097 1.768277 1.766168 0.000000 6 C 1.475191 2.548420 3.464356 2.722374 2.928962 7 H 2.144758 3.456893 4.232745 3.672216 3.925461 8 H 2.063936 2.954553 3.938900 3.227258 2.916233 9 H 2.147504 2.713053 3.687457 2.431868 3.163813 10 C 1.475444 2.547825 2.711957 3.457187 2.952064 11 H 2.147488 3.464561 3.687178 4.234441 3.936812 12 H 2.144595 2.721649 2.430503 3.671805 3.225339 13 H 2.064819 2.926428 3.160191 3.923814 2.911120 14 Cl 3.092000 3.525232 3.524922 3.487781 4.607028 6 7 8 9 10 6 C 0.000000 7 H 1.090863 0.000000 8 H 1.106110 1.765571 0.000000 9 H 1.090656 1.803308 1.768769 0.000000 10 C 2.548030 2.721860 2.926548 3.464812 0.000000 11 H 2.711855 2.430502 3.159360 3.687482 1.090644 12 H 3.456066 3.670325 3.923800 4.232950 1.090920 13 H 2.955502 3.229089 2.915060 3.939743 1.106172 14 Cl 3.524559 3.483141 4.606325 3.528026 3.523327 11 12 13 14 11 H 0.000000 12 H 1.803005 0.000000 13 H 1.768943 1.766118 0.000000 14 Cl 3.525890 3.480163 4.605469 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4425020 1.7879130 1.7876994 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 211.3052414285 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182846 -0.326021 0.111798 2 C 2 1.9255 1.100 -0.028126 -0.052256 1.553148 3 H 3 1.4430 1.100 1.014546 -0.055071 1.873260 4 H 4 1.4430 1.100 -0.539361 0.860139 1.863303 5 H 5 1.4430 1.100 -0.529927 -0.894398 2.065438 6 C 6 1.9255 1.100 -1.449370 0.019727 -0.560931 7 H 7 1.4430 1.100 -1.337147 0.111375 -1.642129 8 H 8 1.4430 1.100 -2.120801 -0.840046 -0.378039 9 H 9 1.4430 1.100 -1.928282 0.900985 -0.132496 10 C 10 1.9255 1.100 0.774634 -1.223761 -0.562169 11 H 11 1.4430 1.100 0.758699 -1.119371 -1.647690 12 H 12 1.4430 1.100 1.786721 -1.127675 -0.166497 13 H 13 1.4430 1.100 0.430997 -2.248299 -0.325837 14 Cl 14 1.9735 1.100 1.264102 2.258965 -0.774011 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000003 -0.000001 0.000065 Rot= 1.000000 -0.000042 0.000019 0.000006 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1219. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 680 517. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1219. Iteration 1 A^-1*A deviation from orthogonality is 6.98D-10 for 798 680. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 527. Iteration 2 A*A^-1 deviation from orthogonality is 3.19D-15 for 715 503. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 503. Iteration 2 A^-1*A deviation from orthogonality is 7.08D-16 for 1208 1076. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503716 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005297358 0.009470031 -0.003244754 2 6 -0.000012001 -0.000011870 0.000004186 3 1 -0.000007747 -0.000019090 0.000008156 4 1 -0.000000669 -0.000007112 0.000003950 5 1 -0.000013674 -0.000007914 -0.000005779 6 6 0.000006922 0.000013853 -0.000007571 7 1 0.000012611 0.000018909 -0.000004555 8 1 -0.000002544 0.000017734 -0.000013799 9 1 0.000010099 0.000014881 -0.000003166 10 6 -0.000006497 -0.000007469 -0.000003985 11 1 0.000003906 0.000004608 0.000001173 12 1 -0.000004468 -0.000012730 0.000006640 13 1 -0.000010451 -0.000001270 -0.000006916 14 17 -0.005272843 -0.009472561 0.003266418 ------------------------------------------------------------------- Cartesian Forces: Max 0.009472561 RMS 0.002471153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011322572 RMS 0.001415322 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 44 out of 51 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= -1.00D-08 DEPred=-8.87D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00044 0.00179 0.00421 0.02080 0.04338 Eigenvalues --- 0.05092 0.05128 0.05252 0.05598 0.05900 Eigenvalues --- 0.06230 0.08401 0.15809 0.15948 0.15993 Eigenvalues --- 0.16002 0.16006 0.16031 0.16068 0.16192 Eigenvalues --- 0.16924 0.23907 0.24263 0.29861 0.30110 Eigenvalues --- 0.32005 0.34038 0.34052 0.34250 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34412 0.34582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.28561626D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.01031 -0.01031 0.00000 Iteration 1 RMS(Cart)= 0.00010092 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78783 0.00000 0.00000 0.00001 0.00001 2.78783 R2 2.78771 0.00000 -0.00000 -0.00000 -0.00000 2.78771 R3 2.78819 0.00000 0.00000 0.00000 0.00000 2.78819 R4 5.84303 -0.01132 -0.00000 0.00000 0.00000 5.84303 R5 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R6 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R7 2.09022 -0.00000 -0.00000 -0.00000 -0.00001 2.09022 R8 2.06143 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 R9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 R10 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R11 2.06102 -0.00000 -0.00000 -0.00000 -0.00000 2.06102 R12 2.06154 0.00000 0.00000 0.00000 0.00000 2.06155 R13 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A1 2.08529 0.00000 -0.00000 0.00000 0.00000 2.08530 A2 2.08420 -0.00000 -0.00000 -0.00001 -0.00001 2.08419 A3 1.64655 0.00000 -0.00000 0.00000 0.00000 1.64655 A4 2.08455 -0.00000 0.00000 0.00000 0.00000 2.08455 A5 1.64605 0.00000 0.00000 0.00000 0.00000 1.64605 A6 1.64500 -0.00000 0.00000 -0.00001 -0.00001 1.64499 A7 1.96766 -0.00000 0.00000 -0.00002 -0.00002 1.96764 A8 1.96475 -0.00000 -0.00000 0.00001 0.00001 1.96476 A9 1.83759 0.00000 0.00000 0.00002 0.00002 1.83761 A10 1.94628 -0.00000 -0.00000 -0.00001 -0.00001 1.94627 A11 1.87108 -0.00000 0.00000 -0.00003 -0.00002 1.87106 A12 1.86764 0.00000 -0.00000 0.00003 0.00003 1.86766 A13 1.96422 0.00000 -0.00000 0.00002 0.00001 1.96424 A14 1.83752 -0.00000 0.00000 -0.00000 -0.00000 1.83752 A15 1.96842 -0.00000 0.00000 -0.00001 -0.00001 1.96841 A16 1.86673 0.00000 -0.00000 0.00001 0.00001 1.86674 A17 1.94618 0.00000 0.00000 0.00001 0.00001 1.94619 A18 1.87189 -0.00000 -0.00000 -0.00002 -0.00002 1.87187 A19 1.96809 -0.00000 0.00000 -0.00000 0.00000 1.96809 A20 1.96360 -0.00000 -0.00000 -0.00002 -0.00002 1.96358 A21 1.83834 0.00000 0.00000 0.00002 0.00002 1.83836 A22 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94562 A23 1.87209 0.00000 0.00000 0.00002 0.00002 1.87211 A24 1.86742 -0.00000 -0.00000 -0.00002 -0.00002 1.86740 D1 -2.83308 -0.00000 -0.00001 0.00018 0.00017 -2.83291 D2 -0.61275 -0.00000 -0.00001 0.00016 0.00016 -0.61259 D3 1.41587 0.00000 -0.00001 0.00021 0.00020 1.41607 D4 0.56689 -0.00000 -0.00001 0.00018 0.00017 0.56706 D5 2.78723 -0.00000 -0.00001 0.00016 0.00016 2.78738 D6 -1.46734 0.00000 -0.00001 0.00021 0.00020 -1.46714 D7 -1.13240 0.00000 -0.00001 0.00019 0.00018 -1.13223 D8 1.08793 0.00000 -0.00001 0.00017 0.00016 1.08809 D9 3.11655 0.00000 -0.00001 0.00022 0.00021 3.11675 D10 2.78458 0.00000 -0.00000 0.00014 0.00014 2.78472 D11 -1.47138 0.00000 -0.00000 0.00016 0.00015 -1.47123 D12 0.56417 0.00000 -0.00000 0.00012 0.00012 0.56429 D13 -0.61544 0.00000 -0.00000 0.00014 0.00014 -0.61531 D14 1.41178 0.00000 -0.00000 0.00015 0.00015 1.41193 D15 -2.83585 0.00000 -0.00000 0.00012 0.00012 -2.83573 D16 1.08362 -0.00000 -0.00000 0.00013 0.00013 1.08375 D17 3.11084 -0.00000 -0.00000 0.00015 0.00015 3.11099 D18 -1.13679 -0.00000 -0.00000 0.00012 0.00012 -1.13668 D19 -2.83660 0.00000 -0.00001 -0.00009 -0.00010 -2.83670 D20 -0.61776 -0.00000 -0.00001 -0.00011 -0.00012 -0.61788 D21 1.41046 -0.00000 -0.00001 -0.00012 -0.00014 1.41032 D22 0.56326 0.00000 -0.00001 -0.00009 -0.00010 0.56316 D23 2.78210 -0.00000 -0.00001 -0.00011 -0.00012 2.78198 D24 -1.47287 -0.00000 -0.00002 -0.00013 -0.00014 -1.47301 D25 -1.13641 0.00000 -0.00001 -0.00009 -0.00010 -1.13651 D26 1.08243 -0.00000 -0.00001 -0.00011 -0.00012 1.08231 D27 3.11065 -0.00000 -0.00002 -0.00012 -0.00014 3.11051 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-7.759125D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4753 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4752 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4754 -DE/DX = 0.0 ! ! R4 R(1,14) 3.092 -DE/DX = -0.0113 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4158 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.3403 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4358 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.3117 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.2516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7384 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5718 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2862 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5134 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2051 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0078 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5417 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2823 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.7823 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9558 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5081 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2512 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7632 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5061 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.329 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4763 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2629 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.3236 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.1078 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.1233 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.4805 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.6962 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.0726 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.882 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3337 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.5649 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.5447 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.304 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 32.3247 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2624 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.889 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.4823 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0866 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.238 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.1333 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.5255 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.395 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.8133 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 32.2722 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.4027 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -84.389 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.1116 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0189 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.2272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183795 -0.327692 0.112361 2 6 0 -0.029091 -0.053956 1.553721 3 1 0 1.013596 -0.056626 1.873797 4 1 0 -0.540443 0.858357 1.863924 5 1 0 -0.530722 -0.896200 2.066007 6 6 0 -1.450301 0.018088 -0.560384 7 1 0 -1.338103 0.109620 -1.641594 8 1 0 -2.121801 -0.841610 -0.377379 9 1 0 -1.929139 0.899420 -0.132014 10 6 0 0.773687 -1.225437 -0.561601 11 1 0 0.757706 -1.121103 -1.647124 12 1 0 1.785786 -1.129270 -0.165975 13 1 0 0.430134 -2.249981 -0.325180 14 17 0 1.276326 2.280683 -0.781412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475258 0.000000 3 H 2.147063 1.090711 0.000000 4 H 2.145200 1.090881 1.803421 0.000000 5 H 2.064047 1.106094 1.768260 1.766182 0.000000 6 C 1.475191 2.548426 3.464334 2.722346 2.929074 7 H 2.144767 3.456922 4.232741 3.672264 3.925537 8 H 2.063935 2.954486 3.938871 3.227076 2.916273 9 H 2.147498 2.713082 3.687410 2.431858 3.164034 10 C 1.475446 2.547824 2.711980 3.457210 2.951982 11 H 2.147489 3.464572 3.687204 4.234490 3.936745 12 H 2.144586 2.721660 2.430538 3.671851 3.225256 13 H 2.064835 2.926377 3.160179 3.923768 2.910969 14 Cl 3.120000 3.550704 3.547136 3.510194 4.633119 6 7 8 9 10 6 C 0.000000 7 H 1.090862 0.000000 8 H 1.106112 1.765577 0.000000 9 H 1.090657 1.803313 1.768759 0.000000 10 C 2.548034 2.721842 2.926622 3.464798 0.000000 11 H 2.711835 2.430457 3.159419 3.687438 1.090643 12 H 3.456046 3.670284 3.923860 4.232896 1.090923 13 H 2.955586 3.229137 2.915237 3.939823 1.106170 14 Cl 3.550026 3.505519 4.632410 3.550297 3.548780 11 12 13 14 11 H 0.000000 12 H 1.803003 0.000000 13 H 1.768955 1.766106 0.000000 14 Cl 3.548319 3.502298 4.631533 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4424915 1.7636184 1.7634076 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.6885002219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.183795 -0.327692 0.112361 2 C 2 1.9255 1.100 -0.029091 -0.053956 1.553721 3 H 3 1.4430 1.100 1.013596 -0.056626 1.873797 4 H 4 1.4430 1.100 -0.540443 0.858357 1.863924 5 H 5 1.4430 1.100 -0.530722 -0.896200 2.066007 6 C 6 1.9255 1.100 -1.450301 0.018088 -0.560384 7 H 7 1.4430 1.100 -1.338103 0.109620 -1.641594 8 H 8 1.4430 1.100 -2.121801 -0.841610 -0.377379 9 H 9 1.4430 1.100 -1.929139 0.899420 -0.132014 10 C 10 1.9255 1.100 0.773687 -1.225437 -0.561601 11 H 11 1.4430 1.100 0.757706 -1.121103 -1.647124 12 H 12 1.4430 1.100 1.785786 -1.129270 -0.165975 13 H 13 1.4430 1.100 0.430134 -2.249981 -0.325180 14 Cl 14 1.9735 1.100 1.276326 2.280683 -0.781412 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.03D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006657 0.011875 -0.004065 Rot= 1.000000 -0.000005 0.000006 0.000008 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 834 121. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-10 for 798 680. Iteration 2 A*A^-1 deviation from unit magnitude is 1.89D-15 for 1061. Iteration 2 A*A^-1 deviation from orthogonality is 1.52D-15 for 755 473. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 123. Iteration 2 A^-1*A deviation from orthogonality is 7.39D-16 for 1222 1063. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -618.021911028 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004618221 0.008261302 -0.002831509 2 6 0.000199244 0.000311477 -0.000307178 3 1 0.000017210 -0.000048842 0.000032531 4 1 -0.000055545 -0.000008563 0.000041580 5 1 -0.000030133 -0.000020341 -0.000062061 6 6 0.000356603 0.000336876 -0.000026646 7 1 0.000001011 -0.000007753 -0.000046194 8 1 0.000048970 -0.000004559 0.000007481 9 1 -0.000023478 0.000018634 0.000023290 10 6 0.000063702 0.000469201 -0.000056584 11 1 -0.000017611 -0.000017176 -0.000032180 12 1 0.000024400 -0.000042927 0.000033801 13 1 -0.000048281 0.000028176 0.000027337 14 17 -0.005154311 -0.009275503 0.003196330 ------------------------------------------------------------------- Cartesian Forces: Max 0.009275503 RMS 0.002294620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082278 RMS 0.001387261 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 45 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00179 0.00421 0.02080 0.04338 Eigenvalues --- 0.05092 0.05128 0.05252 0.05598 0.05900 Eigenvalues --- 0.06230 0.08401 0.15809 0.15948 0.15993 Eigenvalues --- 0.16002 0.16006 0.16031 0.16068 0.16192 Eigenvalues --- 0.16924 0.23907 0.24263 0.29861 0.30110 Eigenvalues --- 0.32005 0.34038 0.34052 0.34250 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34412 0.34582 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.38940348D-06 EMin= 4.39063758D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00182574 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78783 -0.00023 0.00000 -0.00088 -0.00088 2.78695 R2 2.78771 -0.00023 0.00000 -0.00092 -0.00092 2.78678 R3 2.78819 -0.00024 0.00000 -0.00088 -0.00088 2.78731 R4 5.89595 -0.01108 0.00000 0.00000 0.00000 5.89595 R5 2.06114 0.00003 0.00000 0.00003 0.00003 2.06117 R6 2.06147 0.00004 0.00000 0.00004 0.00004 2.06151 R7 2.09022 -0.00001 0.00000 0.00017 0.00017 2.09038 R8 2.06143 0.00004 0.00000 0.00006 0.00006 2.06149 R9 2.09025 -0.00001 0.00000 0.00020 0.00020 2.09045 R10 2.06104 0.00003 0.00000 0.00001 0.00001 2.06105 R11 2.06102 0.00003 0.00000 -0.00000 -0.00000 2.06101 R12 2.06155 0.00004 0.00000 0.00005 0.00005 2.06160 R13 2.09036 -0.00001 0.00000 0.00018 0.00018 2.09054 A1 2.08530 0.00002 0.00000 0.00067 0.00066 2.08596 A2 2.08419 0.00002 0.00000 0.00054 0.00053 2.08472 A3 1.64655 -0.00004 0.00000 -0.00198 -0.00198 1.64457 A4 2.08455 0.00000 0.00000 0.00060 0.00059 2.08514 A5 1.64605 -0.00004 0.00000 -0.00209 -0.00209 1.64397 A6 1.64499 -0.00006 0.00000 -0.00296 -0.00295 1.64204 A7 1.96764 0.00003 0.00000 0.00031 0.00031 1.96795 A8 1.96476 0.00004 0.00000 0.00028 0.00028 1.96504 A9 1.83761 -0.00011 0.00000 -0.00052 -0.00052 1.83709 A10 1.94627 0.00000 0.00000 0.00068 0.00068 1.94695 A11 1.87106 0.00002 0.00000 -0.00037 -0.00037 1.87069 A12 1.86766 0.00001 0.00000 -0.00056 -0.00056 1.86711 A13 1.96424 0.00003 0.00000 0.00013 0.00013 1.96437 A14 1.83752 -0.00010 0.00000 -0.00051 -0.00051 1.83701 A15 1.96841 0.00003 0.00000 0.00037 0.00037 1.96878 A16 1.86674 0.00002 0.00000 -0.00054 -0.00054 1.86620 A17 1.94619 0.00000 0.00000 0.00065 0.00065 1.94684 A18 1.87187 0.00002 0.00000 -0.00025 -0.00025 1.87162 A19 1.96809 0.00002 0.00000 0.00029 0.00029 1.96838 A20 1.96358 0.00003 0.00000 0.00006 0.00006 1.96364 A21 1.83836 -0.00010 0.00000 -0.00040 -0.00040 1.83796 A22 1.94562 0.00000 0.00000 0.00060 0.00060 1.94622 A23 1.87211 0.00002 0.00000 -0.00011 -0.00011 1.87200 A24 1.86740 0.00001 0.00000 -0.00056 -0.00056 1.86684 D1 -2.83291 0.00005 0.00000 0.00364 0.00364 -2.82927 D2 -0.61259 0.00011 0.00000 0.00507 0.00507 -0.60752 D3 1.41607 0.00008 0.00000 0.00423 0.00423 1.42031 D4 0.56706 -0.00011 0.00000 -0.00431 -0.00432 0.56275 D5 2.78738 -0.00005 0.00000 -0.00288 -0.00288 2.78450 D6 -1.46714 -0.00009 0.00000 -0.00372 -0.00372 -1.47086 D7 -1.13223 -0.00002 0.00000 0.00017 0.00017 -1.13205 D8 1.08809 0.00004 0.00000 0.00160 0.00160 1.08969 D9 3.11675 0.00000 0.00000 0.00077 0.00077 3.11752 D10 2.78472 -0.00005 0.00000 -0.00451 -0.00451 2.78021 D11 -1.47123 -0.00008 0.00000 -0.00539 -0.00540 -1.47662 D12 0.56429 -0.00010 0.00000 -0.00582 -0.00582 0.55848 D13 -0.61531 0.00011 0.00000 0.00344 0.00344 -0.61187 D14 1.41193 0.00008 0.00000 0.00255 0.00255 1.41448 D15 -2.83573 0.00006 0.00000 0.00213 0.00213 -2.83360 D16 1.08375 0.00002 0.00000 -0.00110 -0.00110 1.08265 D17 3.11099 -0.00001 0.00000 -0.00199 -0.00199 3.10899 D18 -1.13668 -0.00003 0.00000 -0.00241 -0.00241 -1.13909 D19 -2.83670 0.00006 0.00000 0.00172 0.00172 -2.83499 D20 -0.61788 0.00011 0.00000 0.00283 0.00283 -0.61505 D21 1.41032 0.00008 0.00000 0.00195 0.00195 1.41226 D22 0.56316 -0.00011 0.00000 -0.00624 -0.00624 0.55691 D23 2.78198 -0.00006 0.00000 -0.00513 -0.00513 2.77685 D24 -1.47301 -0.00009 0.00000 -0.00601 -0.00601 -1.47902 D25 -1.13651 -0.00003 0.00000 -0.00220 -0.00220 -1.13872 D26 1.08231 0.00002 0.00000 -0.00109 -0.00109 1.08122 D27 3.11051 -0.00000 0.00000 -0.00198 -0.00198 3.10853 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006861 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-3.694568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185470 -0.330284 0.113334 2 6 0 -0.029132 -0.053915 1.553539 3 1 0 1.013820 -0.056321 1.872802 4 1 0 -0.540884 0.858414 1.863109 5 1 0 -0.530170 -0.895587 2.067533 6 6 0 -1.450104 0.018490 -0.560318 7 1 0 -1.336526 0.111275 -1.641308 8 1 0 -2.122686 -0.841017 -0.379766 9 1 0 -1.928889 0.899301 -0.130813 10 6 0 0.773469 -1.224992 -0.561578 11 1 0 0.756036 -1.120985 -1.647109 12 1 0 1.785614 -1.126697 -0.166515 13 1 0 0.432694 -2.250440 -0.324611 14 17 0 1.276068 2.277052 -0.781152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474793 0.000000 3 H 2.146877 1.090726 0.000000 4 H 2.145003 1.090902 1.803868 0.000000 5 H 2.063318 1.106183 1.768104 1.765906 0.000000 6 C 1.474703 2.548097 3.463610 2.721241 2.930430 7 H 2.144451 3.455954 4.230979 3.670449 3.926765 8 H 2.063201 2.956377 3.940492 3.228103 2.920335 9 H 2.147323 2.711962 3.686085 2.429805 3.163979 10 C 1.474982 2.547413 2.711046 3.456474 2.953000 11 H 2.147277 3.463997 3.686426 4.233397 3.937474 12 H 2.144239 2.720800 2.429030 3.670508 3.226026 13 H 2.064199 2.926679 3.159191 3.924149 2.912917 14 Cl 3.120000 3.547920 3.543568 3.507985 4.630674 6 7 8 9 10 6 C 0.000000 7 H 1.090893 0.000000 8 H 1.106218 1.765331 0.000000 9 H 1.090660 1.803739 1.768683 0.000000 10 C 2.547651 2.720938 2.927150 3.464234 0.000000 11 H 2.710456 2.428439 3.157781 3.686398 1.090641 12 H 3.454910 3.668153 3.924525 4.231250 1.090951 13 H 2.957790 3.231335 2.918815 3.941509 1.106265 14 Cl 3.547095 3.500872 4.629794 3.548645 3.544733 11 12 13 14 11 H 0.000000 12 H 1.803391 0.000000 13 H 1.768959 1.765838 0.000000 14 Cl 3.544993 3.496130 4.627947 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4434694 1.7661786 1.7659339 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.7682436684 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.185470 -0.330284 0.113334 2 C 2 1.9255 1.100 -0.029132 -0.053915 1.553539 3 H 3 1.4430 1.100 1.013820 -0.056321 1.872802 4 H 4 1.4430 1.100 -0.540884 0.858414 1.863109 5 H 5 1.4430 1.100 -0.530170 -0.895587 2.067533 6 C 6 1.9255 1.100 -1.450104 0.018490 -0.560318 7 H 7 1.4430 1.100 -1.336526 0.111275 -1.641308 8 H 8 1.4430 1.100 -2.122686 -0.841017 -0.379766 9 H 9 1.4430 1.100 -1.928889 0.899301 -0.130813 10 C 10 1.9255 1.100 0.773469 -1.224992 -0.561578 11 H 11 1.4430 1.100 0.756036 -1.120985 -1.647109 12 H 12 1.4430 1.100 1.785614 -1.126697 -0.166515 13 H 13 1.4430 1.100 0.432694 -2.250440 -0.324611 14 Cl 14 1.9735 1.100 1.276068 2.277052 -0.781152 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000815 -0.002280 0.000476 Rot= 1.000000 0.000082 0.000001 0.000176 Ang= 0.02 deg. 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. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 517. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 721 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1217. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-10 for 772 679. Iteration 2 A*A^-1 deviation from unit magnitude is 3.33D-15 for 529. Iteration 2 A*A^-1 deviation from orthogonality is 9.79D-15 for 679 517. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1018. Iteration 2 A^-1*A deviation from orthogonality is 9.33D-16 for 1202 550. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -618.021914727 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005128126 0.009149322 -0.003132628 2 6 -0.000004064 -0.000003365 -0.000002682 3 1 -0.000009032 -0.000022972 0.000007828 4 1 -0.000002136 -0.000008717 0.000007686 5 1 -0.000014922 -0.000008669 -0.000003171 6 6 -0.000001403 0.000014434 -0.000000619 7 1 0.000013319 0.000019749 -0.000003643 8 1 -0.000002381 0.000020252 -0.000017293 9 1 0.000009547 0.000016222 -0.000003024 10 6 -0.000002600 -0.000007094 -0.000006666 11 1 0.000002141 0.000001245 -0.000001320 12 1 -0.000003907 -0.000015423 0.000004178 13 1 -0.000011330 -0.000002674 -0.000011045 14 17 -0.005101359 -0.009152311 0.003162399 ------------------------------------------------------------------- Cartesian Forces: Max 0.009152311 RMS 0.002388535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010944781 RMS 0.001368100 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 45 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-06 DEPred=-3.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7561D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00179 0.00420 0.02074 0.04340 Eigenvalues --- 0.05088 0.05119 0.05246 0.05601 0.05902 Eigenvalues --- 0.06234 0.08409 0.15808 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16190 Eigenvalues --- 0.16942 0.23967 0.24305 0.29859 0.30103 Eigenvalues --- 0.32156 0.34038 0.34053 0.34251 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34410 0.34599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.38535743D-04 Quartic linear search produced a step of 0.00131. Iteration 1 RMS(Cart)= 0.00033741 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78695 0.00000 -0.00000 0.00001 0.00000 2.78696 R2 2.78678 0.00001 -0.00000 0.00002 0.00001 2.78680 R3 2.78731 0.00001 -0.00000 0.00004 0.00003 2.78735 R4 5.89595 -0.01094 0.00000 0.00000 0.00000 5.89595 R5 2.06117 -0.00000 0.00000 -0.00001 -0.00001 2.06117 R6 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 R7 2.09038 0.00000 0.00000 -0.00000 -0.00000 2.09038 R8 2.06149 -0.00000 0.00000 0.00000 0.00000 2.06149 R9 2.09045 -0.00000 0.00000 -0.00001 -0.00000 2.09044 R10 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R11 2.06101 0.00000 -0.00000 -0.00000 -0.00000 2.06101 R12 2.06160 0.00000 0.00000 0.00001 0.00001 2.06161 R13 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A1 2.08596 -0.00000 0.00000 -0.00001 -0.00001 2.08595 A2 2.08472 0.00001 0.00000 0.00002 0.00002 2.08474 A3 1.64457 -0.00000 -0.00000 -0.00004 -0.00004 1.64453 A4 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A5 1.64397 0.00000 -0.00000 0.00005 0.00004 1.64401 A6 1.64204 0.00000 -0.00000 -0.00003 -0.00004 1.64200 A7 1.96795 -0.00000 0.00000 0.00003 0.00003 1.96798 A8 1.96504 0.00000 0.00000 -0.00002 -0.00002 1.96502 A9 1.83709 0.00000 -0.00000 0.00002 0.00002 1.83711 A10 1.94695 -0.00000 0.00000 0.00001 0.00001 1.94696 A11 1.87069 -0.00000 -0.00000 0.00002 0.00002 1.87071 A12 1.86711 -0.00000 -0.00000 -0.00007 -0.00007 1.86704 A13 1.96437 -0.00000 0.00000 -0.00005 -0.00005 1.96432 A14 1.83701 0.00000 -0.00000 0.00002 0.00002 1.83703 A15 1.96878 0.00000 0.00000 0.00004 0.00004 1.96883 A16 1.86620 -0.00000 -0.00000 -0.00004 -0.00004 1.86615 A17 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A18 1.87162 -0.00000 -0.00000 0.00003 0.00003 1.87165 A19 1.96838 0.00000 0.00000 0.00004 0.00004 1.96842 A20 1.96364 0.00000 0.00000 -0.00003 -0.00003 1.96361 A21 1.83796 0.00000 -0.00000 0.00002 0.00002 1.83797 A22 1.94622 -0.00000 0.00000 -0.00000 -0.00000 1.94622 A23 1.87200 -0.00000 -0.00000 0.00003 0.00003 1.87203 A24 1.86684 -0.00000 -0.00000 -0.00006 -0.00006 1.86678 D1 -2.82927 -0.00000 0.00000 -0.00046 -0.00046 -2.82973 D2 -0.60752 0.00000 0.00001 -0.00044 -0.00043 -0.60796 D3 1.42031 0.00000 0.00001 -0.00052 -0.00051 1.41979 D4 0.56275 -0.00000 -0.00001 -0.00049 -0.00049 0.56226 D5 2.78450 0.00000 -0.00000 -0.00046 -0.00047 2.78403 D6 -1.47086 0.00000 -0.00000 -0.00054 -0.00055 -1.47141 D7 -1.13205 -0.00000 0.00000 -0.00043 -0.00043 -1.13248 D8 1.08969 0.00000 0.00000 -0.00041 -0.00041 1.08929 D9 3.11752 0.00000 0.00000 -0.00049 -0.00049 3.11704 D10 2.78021 -0.00000 -0.00001 -0.00036 -0.00037 2.77984 D11 -1.47662 -0.00000 -0.00001 -0.00042 -0.00043 -1.47706 D12 0.55848 -0.00000 -0.00001 -0.00035 -0.00036 0.55812 D13 -0.61187 0.00000 0.00000 -0.00033 -0.00033 -0.61220 D14 1.41448 -0.00000 0.00000 -0.00039 -0.00039 1.41409 D15 -2.83360 0.00000 0.00000 -0.00032 -0.00032 -2.83392 D16 1.08265 0.00000 -0.00000 -0.00034 -0.00035 1.08230 D17 3.10899 -0.00000 -0.00000 -0.00040 -0.00041 3.10859 D18 -1.13909 0.00000 -0.00000 -0.00033 -0.00034 -1.13942 D19 -2.83499 -0.00000 0.00000 -0.00047 -0.00047 -2.83546 D20 -0.61505 0.00000 0.00000 -0.00047 -0.00046 -0.61551 D21 1.41226 0.00000 0.00000 -0.00054 -0.00054 1.41173 D22 0.55691 -0.00000 -0.00001 -0.00050 -0.00051 0.55641 D23 2.77685 0.00000 -0.00001 -0.00049 -0.00050 2.77635 D24 -1.47902 0.00000 -0.00001 -0.00056 -0.00057 -1.47959 D25 -1.13872 -0.00000 -0.00000 -0.00053 -0.00054 -1.13925 D26 1.08122 -0.00000 -0.00000 -0.00053 -0.00053 1.08069 D27 3.10853 -0.00000 -0.00000 -0.00060 -0.00060 3.10793 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.274927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4748 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4747 -DE/DX = 0.0 ! ! R3 R(1,10) 1.475 -DE/DX = 0.0 ! ! R4 R(1,14) 3.12 -DE/DX = -0.0109 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1062 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5168 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4455 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.227 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4698 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.1924 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.0819 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7551 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5885 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2575 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5519 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1826 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9773 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5501 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2526 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8029 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9251 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5457 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2357 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7798 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5084 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3071 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5102 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2579 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9621 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.1052 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.8085 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.3776 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.2432 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.5399 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.2741 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.8619 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4349 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.6209 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.2944 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.6044 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 31.9983 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.0575 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.0438 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.3535 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0311 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.1323 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.265 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.4327 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.2399 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.9168 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.9089 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.1017 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -84.7416 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.2436 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9492 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.1059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186418 -0.331969 0.113908 2 6 0 -0.030066 -0.055591 1.554113 3 1 0 1.012845 -0.058441 1.873490 4 1 0 -0.541461 0.856978 1.863578 5 1 0 -0.531567 -0.896969 2.068135 6 6 0 -1.451070 0.016813 -0.559721 7 1 0 -1.337382 0.109946 -1.640670 8 1 0 -2.123519 -0.842875 -0.379552 9 1 0 -1.930058 0.897413 -0.130007 10 6 0 0.772534 -1.226654 -0.561056 11 1 0 0.754763 -1.123005 -1.646613 12 1 0 1.784774 -1.127979 -0.166317 13 1 0 0.432141 -2.252122 -0.323630 14 17 0 1.288324 2.298750 -0.788511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474795 0.000000 3 H 2.146900 1.090722 0.000000 4 H 2.144994 1.090907 1.803874 0.000000 5 H 2.063337 1.106182 1.768113 1.765863 0.000000 6 C 1.474710 2.548095 3.463677 2.721331 2.930207 7 H 2.144424 3.455881 4.230987 3.670328 3.926634 8 H 2.063223 2.956589 3.940598 3.228629 2.920344 9 H 2.147360 2.711908 3.686236 2.429860 3.163450 10 C 1.475000 2.547448 2.710993 3.456437 2.953306 11 H 2.147322 3.464098 3.686602 4.233435 3.937651 12 H 2.144237 2.720944 2.429115 3.670409 3.226698 13 H 2.064228 2.926482 3.158606 3.924065 2.913025 14 Cl 3.148000 3.573368 3.566299 3.529928 4.656721 6 7 8 9 10 6 C 0.000000 7 H 1.090894 0.000000 8 H 1.106215 1.765304 0.000000 9 H 1.090660 1.803738 1.768701 0.000000 10 C 2.547671 2.720995 2.927004 3.464313 0.000000 11 H 2.710391 2.428430 3.157281 3.686522 1.090639 12 H 3.454852 3.667974 3.924475 4.231253 1.090956 13 H 2.958089 3.231899 2.918989 3.941705 1.106265 14 Cl 3.572654 3.522977 4.655934 3.571464 3.570189 11 12 13 14 11 H 0.000000 12 H 1.803393 0.000000 13 H 1.768975 1.765803 0.000000 14 Cl 3.567833 3.517963 4.653987 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4433991 1.7422827 1.7420557 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.1585849330 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.186418 -0.331969 0.113908 2 C 2 1.9255 1.100 -0.030066 -0.055591 1.554113 3 H 3 1.4430 1.100 1.012845 -0.058441 1.873490 4 H 4 1.4430 1.100 -0.541461 0.856978 1.863578 5 H 5 1.4430 1.100 -0.531567 -0.896969 2.068135 6 C 6 1.9255 1.100 -1.451070 0.016813 -0.559721 7 H 7 1.4430 1.100 -1.337382 0.109946 -1.640670 8 H 8 1.4430 1.100 -2.123519 -0.842875 -0.379552 9 H 9 1.4430 1.100 -1.930058 0.897413 -0.130007 10 C 10 1.9255 1.100 0.772534 -1.226654 -0.561056 11 H 11 1.4430 1.100 0.754763 -1.123005 -1.646613 12 H 12 1.4430 1.100 1.784774 -1.127979 -0.166317 13 H 13 1.4430 1.100 0.432141 -2.252122 -0.323630 14 Cl 14 1.9735 1.100 1.288324 2.298750 -0.788511 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 6.00D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006676 0.011858 -0.004044 Rot= 1.000000 -0.000010 0.000004 0.000009 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1220. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 830 108. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1220. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-10 for 715 681. Iteration 2 A*A^-1 deviation from unit magnitude is 3.55D-15 for 516. Iteration 2 A*A^-1 deviation from orthogonality is 3.37D-15 for 788 518. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 503. Iteration 2 A^-1*A deviation from orthogonality is 9.06D-16 for 1219 178. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -618.021341381 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004480458 0.007985305 -0.002738516 2 6 0.000201576 0.000310081 -0.000306169 3 1 0.000021690 -0.000043243 0.000026059 4 1 -0.000050543 -0.000004396 0.000036897 5 1 -0.000030190 -0.000021683 -0.000058341 6 6 0.000343467 0.000323675 -0.000017696 7 1 0.000000650 -0.000008208 -0.000048009 8 1 0.000046413 -0.000002515 0.000004016 9 1 -0.000019960 0.000021681 0.000025019 10 6 0.000056558 0.000449949 -0.000049480 11 1 -0.000018433 -0.000019863 -0.000033625 12 1 0.000022414 -0.000046122 0.000032878 13 1 -0.000047338 0.000026006 0.000023411 14 17 -0.005006761 -0.008970667 0.003103556 ------------------------------------------------------------------- Cartesian Forces: Max 0.008970667 RMS 0.002221112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010731798 RMS 0.001343416 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 46 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00179 0.00420 0.02074 0.04340 Eigenvalues --- 0.05088 0.05119 0.05246 0.05601 0.05902 Eigenvalues --- 0.06234 0.08409 0.15808 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16190 Eigenvalues --- 0.16942 0.23967 0.24305 0.29859 0.30103 Eigenvalues --- 0.32156 0.34038 0.34053 0.34251 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34410 0.34599 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02643232D-06 EMin= 4.38532966D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165531 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78696 -0.00023 0.00000 -0.00087 -0.00087 2.78609 R2 2.78680 -0.00023 0.00000 -0.00089 -0.00089 2.78591 R3 2.78735 -0.00023 0.00000 -0.00082 -0.00082 2.78652 R4 5.94886 -0.01073 0.00000 0.00000 0.00000 5.94886 R5 2.06117 0.00003 0.00000 0.00003 0.00003 2.06120 R6 2.06152 0.00004 0.00000 0.00003 0.00003 2.06155 R7 2.09038 -0.00001 0.00000 0.00018 0.00018 2.09056 R8 2.06149 0.00004 0.00000 0.00006 0.00006 2.06155 R9 2.09044 -0.00001 0.00000 0.00018 0.00018 2.09063 R10 2.06105 0.00003 0.00000 0.00001 0.00001 2.06106 R11 2.06101 0.00003 0.00000 0.00001 0.00001 2.06102 R12 2.06161 0.00003 0.00000 0.00004 0.00004 2.06165 R13 2.09054 -0.00001 0.00000 0.00017 0.00017 2.09071 A1 2.08595 0.00002 0.00000 0.00067 0.00066 2.08660 A2 2.08474 0.00001 0.00000 0.00048 0.00047 2.08521 A3 1.64453 -0.00006 0.00000 -0.00214 -0.00214 1.64240 A4 2.08514 -0.00000 0.00000 0.00057 0.00056 2.08570 A5 1.64401 -0.00005 0.00000 -0.00225 -0.00225 1.64176 A6 1.64200 -0.00004 0.00000 -0.00247 -0.00247 1.63954 A7 1.96798 0.00002 0.00000 0.00022 0.00022 1.96820 A8 1.96502 0.00003 0.00000 0.00031 0.00031 1.96533 A9 1.83711 -0.00010 0.00000 -0.00052 -0.00052 1.83660 A10 1.94696 0.00000 0.00000 0.00065 0.00065 1.94760 A11 1.87071 0.00002 0.00000 -0.00037 -0.00037 1.87034 A12 1.86704 0.00001 0.00000 -0.00045 -0.00045 1.86658 A13 1.96432 0.00002 0.00000 0.00010 0.00010 1.96442 A14 1.83703 -0.00009 0.00000 -0.00044 -0.00044 1.83659 A15 1.96883 0.00002 0.00000 0.00031 0.00031 1.96914 A16 1.86615 0.00001 0.00000 -0.00051 -0.00051 1.86565 A17 1.94684 0.00001 0.00000 0.00061 0.00061 1.94745 A18 1.87165 0.00002 0.00000 -0.00022 -0.00022 1.87143 A19 1.96842 0.00002 0.00000 0.00029 0.00029 1.96871 A20 1.96361 0.00003 0.00000 0.00013 0.00013 1.96375 A21 1.83797 -0.00010 0.00000 -0.00043 -0.00043 1.83755 A22 1.94622 0.00000 0.00000 0.00059 0.00059 1.94681 A23 1.87203 0.00002 0.00000 -0.00018 -0.00018 1.87185 A24 1.86678 0.00001 0.00000 -0.00054 -0.00054 1.86624 D1 -2.82973 0.00006 0.00000 0.00433 0.00433 -2.82540 D2 -0.60796 0.00011 0.00000 0.00567 0.00567 -0.60229 D3 1.41979 0.00008 0.00000 0.00497 0.00497 1.42477 D4 0.56226 -0.00010 0.00000 -0.00345 -0.00345 0.55881 D5 2.78403 -0.00005 0.00000 -0.00211 -0.00211 2.78192 D6 -1.47141 -0.00008 0.00000 -0.00280 -0.00280 -1.47421 D7 -1.13248 -0.00003 0.00000 0.00058 0.00058 -1.13191 D8 1.08929 0.00003 0.00000 0.00192 0.00192 1.09120 D9 3.11704 -0.00001 0.00000 0.00122 0.00122 3.11826 D10 2.77984 -0.00006 0.00000 -0.00419 -0.00419 2.77565 D11 -1.47706 -0.00009 0.00000 -0.00500 -0.00501 -1.48206 D12 0.55812 -0.00011 0.00000 -0.00538 -0.00538 0.55274 D13 -0.61220 0.00010 0.00000 0.00357 0.00357 -0.60863 D14 1.41409 0.00007 0.00000 0.00276 0.00276 1.41685 D15 -2.83392 0.00006 0.00000 0.00239 0.00239 -2.83153 D16 1.08230 0.00003 0.00000 -0.00051 -0.00051 1.08179 D17 3.10859 0.00000 0.00000 -0.00132 -0.00132 3.10727 D18 -1.13942 -0.00002 0.00000 -0.00169 -0.00169 -1.14112 D19 -2.83546 0.00006 0.00000 0.00235 0.00235 -2.83311 D20 -0.61551 0.00011 0.00000 0.00351 0.00351 -0.61200 D21 1.41173 0.00008 0.00000 0.00268 0.00268 1.41441 D22 0.55641 -0.00011 0.00000 -0.00543 -0.00543 0.55098 D23 2.77635 -0.00005 0.00000 -0.00427 -0.00427 2.77208 D24 -1.47959 -0.00008 0.00000 -0.00510 -0.00510 -1.48470 D25 -1.13925 -0.00003 0.00000 -0.00148 -0.00148 -1.14073 D26 1.08069 0.00002 0.00000 -0.00032 -0.00032 1.08037 D27 3.10793 -0.00000 0.00000 -0.00115 -0.00115 3.10678 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005858 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-3.513208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188018 -0.334530 0.114841 2 6 0 -0.030017 -0.055469 1.553879 3 1 0 1.013235 -0.057398 1.872208 4 1 0 -0.542282 0.856807 1.862828 5 1 0 -0.530252 -0.896652 2.069653 6 6 0 -1.450807 0.017229 -0.559711 7 1 0 -1.335774 0.111246 -1.640474 8 1 0 -2.124532 -0.842024 -0.381651 9 1 0 -1.929469 0.897597 -0.129146 10 6 0 0.772276 -1.226421 -0.560960 11 1 0 0.753578 -1.122734 -1.646502 12 1 0 1.784442 -1.126319 -0.166327 13 1 0 0.433997 -2.252691 -0.323553 14 17 0 1.287465 2.295650 -0.787937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474337 0.000000 3 H 2.146660 1.090739 0.000000 4 H 2.144818 1.090923 1.804298 0.000000 5 H 2.062619 1.106277 1.767961 1.765656 0.000000 6 C 1.474242 2.547781 3.462845 2.720111 2.931920 7 H 2.144106 3.454951 4.229092 3.668599 3.928075 8 H 2.062557 2.958368 3.942220 3.229122 2.924655 9 H 2.147165 2.710872 3.684690 2.427738 3.164152 10 C 1.474565 2.547026 2.710163 3.455814 2.953888 11 H 2.147137 3.463454 3.685605 4.232403 3.938165 12 H 2.143964 2.719942 2.427545 3.669319 3.226479 13 H 2.063598 2.927088 3.158511 3.924584 2.914799 14 Cl 3.148000 3.570381 3.562079 3.527719 4.654107 6 7 8 9 10 6 C 0.000000 7 H 1.090927 0.000000 8 H 1.106312 1.765078 0.000000 9 H 1.090666 1.804144 1.768641 0.000000 10 C 2.547305 2.720033 2.927696 3.463718 0.000000 11 H 2.709233 2.426548 3.156289 3.685492 1.090643 12 H 3.453879 3.666118 3.925209 4.229746 1.090979 13 H 2.959863 3.233353 2.922230 3.943106 1.106357 14 Cl 3.569513 3.518497 4.653148 3.568924 3.566780 11 12 13 14 11 H 0.000000 12 H 1.803777 0.000000 13 H 1.768935 1.765541 0.000000 14 Cl 3.564761 3.513297 4.650964 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4443599 1.7447431 1.7444755 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 210.2356301705 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.188018 -0.334530 0.114841 2 C 2 1.9255 1.100 -0.030017 -0.055469 1.553879 3 H 3 1.4430 1.100 1.013235 -0.057398 1.872208 4 H 4 1.4430 1.100 -0.542282 0.856807 1.862828 5 H 5 1.4430 1.100 -0.530252 -0.896652 2.069653 6 C 6 1.9255 1.100 -1.450807 0.017229 -0.559711 7 H 7 1.4430 1.100 -1.335774 0.111246 -1.640474 8 H 8 1.4430 1.100 -2.124532 -0.842024 -0.381651 9 H 9 1.4430 1.100 -1.929469 0.897597 -0.129146 10 C 10 1.9255 1.100 0.772276 -1.226421 -0.560960 11 H 11 1.4430 1.100 0.753578 -1.122734 -1.646502 12 H 12 1.4430 1.100 1.784442 -1.126319 -0.166327 13 H 13 1.4430 1.100 0.433997 -2.252691 -0.323553 14 Cl 14 1.9735 1.100 1.287465 2.295650 -0.787937 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.96D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000994 -0.002083 0.000580 Rot= 1.000000 0.000042 -0.000001 0.000096 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 788 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-11 for 715 681. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -618.021344905 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004981671 0.008853463 -0.003037923 2 6 -0.000000932 0.000002448 -0.000006499 3 1 -0.000005253 -0.000022403 0.000007618 4 1 -0.000000126 -0.000007382 0.000005673 5 1 -0.000011539 -0.000006845 -0.000000168 6 6 -0.000001202 0.000014325 0.000000339 7 1 0.000010267 0.000018108 -0.000005292 8 1 -0.000004279 0.000020134 -0.000018117 9 1 0.000011112 0.000014957 -0.000000674 10 6 -0.000013274 -0.000011786 0.000001471 11 1 -0.000001927 0.000000989 -0.000002538 12 1 -0.000003376 -0.000014015 0.000003740 13 1 -0.000011457 -0.000003823 -0.000015184 14 17 -0.004949685 -0.008858169 0.003067555 ------------------------------------------------------------------- Cartesian Forces: Max 0.008858169 RMS 0.002313572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010600728 RMS 0.001325099 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 46 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4685D-02 Trust test= 1.00D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00179 0.00420 0.02072 0.04311 Eigenvalues --- 0.05082 0.05110 0.05248 0.05603 0.05892 Eigenvalues --- 0.06238 0.08411 0.15807 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16192 Eigenvalues --- 0.16996 0.24026 0.24341 0.29852 0.30115 Eigenvalues --- 0.32283 0.34038 0.34053 0.34252 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34405 0.34619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48166919D-08 EMin= 4.38456433D-04 Quartic linear search produced a step of 0.00347. Iteration 1 RMS(Cart)= 0.00021105 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78609 0.00000 -0.00000 0.00001 0.00001 2.78610 R2 2.78591 0.00001 -0.00000 0.00002 0.00001 2.78593 R3 2.78652 0.00000 -0.00000 -0.00000 -0.00001 2.78652 R4 5.94886 -0.01060 0.00000 0.00000 0.00000 5.94886 R5 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R6 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R7 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 R8 2.06155 0.00000 0.00000 0.00001 0.00001 2.06156 R9 2.09063 -0.00000 0.00000 -0.00001 -0.00000 2.09062 R10 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.06165 0.00000 0.00000 0.00001 0.00001 2.06166 R13 2.09071 -0.00000 0.00000 -0.00000 0.00000 2.09071 A1 2.08660 0.00000 0.00000 0.00001 0.00001 2.08661 A2 2.08521 0.00001 0.00000 0.00002 0.00002 2.08523 A3 1.64240 -0.00001 -0.00001 -0.00015 -0.00016 1.64224 A4 2.08570 -0.00001 0.00000 -0.00002 -0.00002 2.08568 A5 1.64176 -0.00000 -0.00001 -0.00007 -0.00008 1.64168 A6 1.63954 0.00001 -0.00001 0.00020 0.00019 1.63972 A7 1.96820 0.00000 0.00000 0.00002 0.00002 1.96822 A8 1.96533 -0.00000 0.00000 -0.00002 -0.00002 1.96531 A9 1.83660 0.00001 -0.00000 0.00003 0.00003 1.83663 A10 1.94760 0.00000 0.00000 -0.00000 0.00000 1.94760 A11 1.87034 -0.00000 -0.00000 0.00000 0.00000 1.87034 A12 1.86658 -0.00000 -0.00000 -0.00003 -0.00003 1.86655 A13 1.96442 -0.00000 0.00000 -0.00003 -0.00003 1.96439 A14 1.83659 0.00001 -0.00000 0.00004 0.00004 1.83663 A15 1.96914 -0.00000 0.00000 0.00001 0.00001 1.96914 A16 1.86565 -0.00000 -0.00000 -0.00003 -0.00003 1.86561 A17 1.94745 0.00000 0.00000 -0.00001 -0.00001 1.94744 A18 1.87143 -0.00000 -0.00000 0.00003 0.00003 1.87146 A19 1.96871 -0.00000 0.00000 0.00001 0.00001 1.96872 A20 1.96375 0.00000 0.00000 -0.00001 -0.00001 1.96373 A21 1.83755 0.00001 -0.00000 0.00002 0.00002 1.83757 A22 1.94681 0.00000 0.00000 0.00001 0.00001 1.94682 A23 1.87185 -0.00000 -0.00000 0.00000 -0.00000 1.87185 A24 1.86624 -0.00000 -0.00000 -0.00003 -0.00003 1.86621 D1 -2.82540 0.00000 0.00002 -0.00018 -0.00016 -2.82556 D2 -0.60229 0.00000 0.00002 -0.00018 -0.00016 -0.60245 D3 1.42477 0.00000 0.00002 -0.00021 -0.00019 1.42458 D4 0.55881 0.00000 -0.00001 -0.00021 -0.00022 0.55859 D5 2.78192 0.00000 -0.00001 -0.00021 -0.00022 2.78170 D6 -1.47421 0.00000 -0.00001 -0.00024 -0.00025 -1.47446 D7 -1.13191 -0.00001 0.00000 -0.00035 -0.00035 -1.13225 D8 1.09120 -0.00001 0.00001 -0.00035 -0.00035 1.09086 D9 3.11826 -0.00001 0.00000 -0.00038 -0.00037 3.11788 D10 2.77565 -0.00001 -0.00001 -0.00028 -0.00029 2.77536 D11 -1.48206 -0.00001 -0.00002 -0.00031 -0.00033 -1.48239 D12 0.55274 -0.00000 -0.00002 -0.00025 -0.00027 0.55248 D13 -0.60863 -0.00000 0.00001 -0.00024 -0.00023 -0.60886 D14 1.41685 -0.00000 0.00001 -0.00028 -0.00027 1.41658 D15 -2.83153 -0.00000 0.00001 -0.00021 -0.00020 -2.83174 D16 1.08179 0.00001 -0.00000 -0.00006 -0.00006 1.08173 D17 3.10727 0.00001 -0.00000 -0.00009 -0.00010 3.10717 D18 -1.14112 0.00001 -0.00001 -0.00003 -0.00004 -1.14115 D19 -2.83311 0.00000 0.00001 -0.00019 -0.00018 -2.83329 D20 -0.61200 0.00000 0.00001 -0.00018 -0.00017 -0.61217 D21 1.41441 0.00000 0.00001 -0.00021 -0.00020 1.41421 D22 0.55098 -0.00000 -0.00002 -0.00022 -0.00024 0.55073 D23 2.77208 -0.00000 -0.00001 -0.00022 -0.00023 2.77185 D24 -1.48470 0.00000 -0.00002 -0.00024 -0.00026 -1.48496 D25 -1.14073 -0.00000 -0.00001 -0.00025 -0.00026 -1.14099 D26 1.08037 -0.00000 -0.00000 -0.00025 -0.00025 1.08013 D27 3.10678 -0.00000 -0.00000 -0.00027 -0.00028 3.10651 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-7.450593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4742 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4746 -DE/DX = 0.0 ! ! R4 R(1,14) 3.148 -DE/DX = -0.0106 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1063 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1063 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1064 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5536 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4738 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.1023 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5016 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.066 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.9386 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7696 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6053 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2292 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5895 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1624 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9472 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.553 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2287 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8232 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8938 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5804 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2249 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7987 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5144 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.2837 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5439 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2491 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9276 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.8834 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.5086 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.6331 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.0175 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.3923 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.466 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.8536 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5213 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.663 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.0331 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.9158 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 31.6698 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -34.8717 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.1794 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.235 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9823 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.0333 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.3811 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.325 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.0651 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.0395 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.5686 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 158.8285 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -85.0669 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.359 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9008 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188942 -0.336248 0.115405 2 6 0 -0.030894 -0.057110 1.554428 3 1 0 1.012347 -0.059247 1.872789 4 1 0 -0.542962 0.855311 1.863279 5 1 0 -0.531346 -0.898109 2.070291 6 6 0 -1.451719 0.015554 -0.559161 7 1 0 -1.336593 0.109774 -1.639900 8 1 0 -2.125414 -0.843772 -0.381356 9 1 0 -1.930457 0.895823 -0.128483 10 6 0 0.771304 -1.228184 -0.560398 11 1 0 0.752439 -1.124683 -1.645956 12 1 0 1.783522 -1.127948 -0.165920 13 1 0 0.433158 -2.254447 -0.322768 14 17 0 1.299397 2.317580 -0.795102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474342 0.000000 3 H 2.146677 1.090739 0.000000 4 H 2.144810 1.090924 1.804299 0.000000 5 H 2.062646 1.106275 1.767960 1.765636 0.000000 6 C 1.474249 2.547799 3.462888 2.720156 2.931874 7 H 2.144093 3.454914 4.229075 3.668507 3.928075 8 H 2.062590 2.958565 3.942359 3.229462 2.924822 9 H 2.147174 2.710832 3.684745 2.427736 3.163908 10 C 1.474562 2.547043 2.710151 3.455787 2.954044 11 H 2.147142 3.463493 3.685685 4.232396 3.938266 12 H 2.143955 2.720000 2.427584 3.669264 3.226775 13 H 2.063611 2.927029 3.158296 3.924565 2.914902 14 Cl 3.176000 3.595708 3.584598 3.549579 4.680037 6 7 8 9 10 6 C 0.000000 7 H 1.090931 0.000000 8 H 1.106309 1.765056 0.000000 9 H 1.090664 1.804142 1.768656 0.000000 10 C 2.547296 2.720053 2.927594 3.463737 0.000000 11 H 2.709165 2.426516 3.155972 3.685526 1.090644 12 H 3.453841 3.666019 3.925168 4.229739 1.090983 13 H 2.959990 3.233635 2.922280 3.943174 1.106357 14 Cl 3.594945 3.540697 4.679173 3.591341 3.592549 11 12 13 14 11 H 0.000000 12 H 1.803787 0.000000 13 H 1.768935 1.765526 0.000000 14 Cl 3.587797 3.535804 4.677274 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4443206 1.7212565 1.7209947 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.6339326954 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.188942 -0.336248 0.115405 2 C 2 1.9255 1.100 -0.030894 -0.057110 1.554428 3 H 3 1.4430 1.100 1.012347 -0.059247 1.872789 4 H 4 1.4430 1.100 -0.542962 0.855311 1.863279 5 H 5 1.4430 1.100 -0.531346 -0.898109 2.070291 6 C 6 1.9255 1.100 -1.451719 0.015554 -0.559161 7 H 7 1.4430 1.100 -1.336593 0.109774 -1.639900 8 H 8 1.4430 1.100 -2.125414 -0.843772 -0.381356 9 H 9 1.4430 1.100 -1.930457 0.895823 -0.128483 10 C 10 1.9255 1.100 0.771304 -1.228184 -0.560398 11 H 11 1.4430 1.100 0.752439 -1.124683 -1.645956 12 H 12 1.4430 1.100 1.783522 -1.127948 -0.165920 13 H 13 1.4430 1.100 0.433158 -2.254447 -0.322768 14 Cl 14 1.9735 1.100 1.299397 2.317580 -0.795102 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006576 0.011922 -0.003978 Rot= 1.000000 -0.000032 0.000005 -0.000032 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 774 475. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-11 for 803 682. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -618.020789061 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004357537 0.007739177 -0.002651518 2 6 0.000200156 0.000313217 -0.000306553 3 1 0.000022184 -0.000044075 0.000024451 4 1 -0.000042425 0.000005102 0.000028849 5 1 -0.000027005 -0.000019757 -0.000052796 6 6 0.000331672 0.000310751 -0.000011206 7 1 -0.000005990 -0.000015521 -0.000048546 8 1 0.000042516 -0.000001568 0.000002070 9 1 -0.000021250 0.000021091 0.000025797 10 6 0.000054547 0.000435747 -0.000045570 11 1 -0.000018871 -0.000026556 -0.000034043 12 1 0.000021513 -0.000049642 0.000031044 13 1 -0.000043975 0.000024173 0.000017805 14 17 -0.004870609 -0.008692140 0.003020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692140 RMS 0.002154562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010411366 RMS 0.001303298 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00179 0.00420 0.02072 0.04312 Eigenvalues --- 0.05082 0.05110 0.05248 0.05603 0.05892 Eigenvalues --- 0.06238 0.08411 0.15807 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16192 Eigenvalues --- 0.16996 0.24027 0.24341 0.29852 0.30115 Eigenvalues --- 0.32283 0.34038 0.34053 0.34252 0.34289 Eigenvalues --- 0.34364 0.34369 0.34381 0.34405 0.34619 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.71951852D-06 EMin= 4.38456045D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00193162 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78610 -0.00023 0.00000 -0.00083 -0.00083 2.78527 R2 2.78593 -0.00021 0.00000 -0.00083 -0.00083 2.78510 R3 2.78652 -0.00021 0.00000 -0.00079 -0.00079 2.78573 R4 6.00177 -0.01041 0.00000 0.00000 0.00000 6.00177 R5 2.06120 0.00003 0.00000 0.00002 0.00002 2.06121 R6 2.06155 0.00004 0.00000 0.00005 0.00005 2.06160 R7 2.09056 -0.00001 0.00000 0.00016 0.00016 2.09072 R8 2.06156 0.00004 0.00000 0.00008 0.00008 2.06164 R9 2.09062 -0.00001 0.00000 0.00016 0.00016 2.09078 R10 2.06106 0.00003 0.00000 0.00001 0.00001 2.06106 R11 2.06102 0.00003 0.00000 -0.00000 -0.00000 2.06102 R12 2.06166 0.00003 0.00000 0.00005 0.00005 2.06171 R13 2.09071 -0.00001 0.00000 0.00017 0.00017 2.09088 A1 2.08661 0.00002 0.00000 0.00061 0.00060 2.08722 A2 2.08523 0.00002 0.00000 0.00047 0.00046 2.08569 A3 1.64224 -0.00007 0.00000 -0.00254 -0.00254 1.63970 A4 2.08568 -0.00001 0.00000 0.00054 0.00053 2.08621 A5 1.64168 -0.00005 0.00000 -0.00227 -0.00227 1.63942 A6 1.63972 -0.00002 0.00000 -0.00191 -0.00191 1.63782 A7 1.96822 0.00002 0.00000 0.00031 0.00031 1.96853 A8 1.96531 0.00002 0.00000 0.00011 0.00011 1.96543 A9 1.83663 -0.00009 0.00000 -0.00043 -0.00043 1.83620 A10 1.94760 0.00001 0.00000 0.00059 0.00059 1.94819 A11 1.87034 0.00002 0.00000 -0.00021 -0.00021 1.87013 A12 1.86655 0.00001 0.00000 -0.00052 -0.00052 1.86603 A13 1.96439 0.00002 0.00000 0.00002 0.00002 1.96441 A14 1.83663 -0.00008 0.00000 -0.00039 -0.00039 1.83624 A15 1.96914 0.00002 0.00000 0.00038 0.00038 1.96952 A16 1.86561 0.00001 0.00000 -0.00062 -0.00062 1.86500 A17 1.94744 0.00000 0.00000 0.00057 0.00057 1.94801 A18 1.87146 0.00002 0.00000 -0.00010 -0.00010 1.87136 A19 1.96872 0.00003 0.00000 0.00041 0.00041 1.96913 A20 1.96373 0.00004 0.00000 0.00005 0.00005 1.96378 A21 1.83757 -0.00009 0.00000 -0.00044 -0.00044 1.83713 A22 1.94682 0.00000 0.00000 0.00060 0.00060 1.94742 A23 1.87185 0.00001 0.00000 -0.00009 -0.00009 1.87176 A24 1.86621 0.00001 0.00000 -0.00068 -0.00068 1.86553 D1 -2.82556 0.00006 0.00000 0.00217 0.00217 -2.82339 D2 -0.60245 0.00011 0.00000 0.00334 0.00334 -0.59911 D3 1.42458 0.00008 0.00000 0.00251 0.00251 1.42709 D4 0.55859 -0.00009 0.00000 -0.00546 -0.00546 0.55313 D5 2.78170 -0.00005 0.00000 -0.00429 -0.00429 2.77741 D6 -1.47446 -0.00008 0.00000 -0.00511 -0.00511 -1.47957 D7 -1.13225 -0.00004 0.00000 -0.00185 -0.00185 -1.13410 D8 1.09086 0.00001 0.00000 -0.00068 -0.00068 1.09018 D9 3.11788 -0.00002 0.00000 -0.00150 -0.00150 3.11638 D10 2.77536 -0.00006 0.00000 -0.00495 -0.00495 2.77041 D11 -1.48239 -0.00009 0.00000 -0.00591 -0.00591 -1.48830 D12 0.55248 -0.00011 0.00000 -0.00607 -0.00607 0.54640 D13 -0.60886 0.00009 0.00000 0.00267 0.00267 -0.60619 D14 1.41658 0.00006 0.00000 0.00171 0.00171 1.41829 D15 -2.83174 0.00005 0.00000 0.00155 0.00155 -2.83019 D16 1.08173 0.00005 0.00000 -0.00078 -0.00078 1.08095 D17 3.10717 0.00002 0.00000 -0.00174 -0.00174 3.10543 D18 -1.14115 0.00000 0.00000 -0.00190 -0.00190 -1.14305 D19 -2.83329 0.00006 0.00000 0.00135 0.00135 -2.83194 D20 -0.61217 0.00011 0.00000 0.00256 0.00256 -0.60961 D21 1.41421 0.00008 0.00000 0.00151 0.00151 1.41571 D22 0.55073 -0.00010 0.00000 -0.00628 -0.00628 0.54445 D23 2.77185 -0.00005 0.00000 -0.00507 -0.00507 2.76678 D24 -1.48496 -0.00008 0.00000 -0.00612 -0.00612 -1.49108 D25 -1.14099 -0.00003 0.00000 -0.00263 -0.00263 -1.14362 D26 1.08013 0.00002 0.00000 -0.00141 -0.00141 1.07871 D27 3.10651 -0.00001 0.00000 -0.00247 -0.00247 3.10404 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005355 0.001800 NO RMS Displacement 0.001932 0.001200 NO Predicted change in Energy=-3.359892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190432 -0.338846 0.116231 2 6 0 -0.030650 -0.056984 1.554082 3 1 0 1.012783 -0.060200 1.871836 4 1 0 -0.541787 0.856376 1.861788 5 1 0 -0.531946 -0.896439 2.071816 6 6 0 -1.451472 0.015813 -0.559127 7 1 0 -1.334876 0.111638 -1.639610 8 1 0 -2.126056 -0.843515 -0.384190 9 1 0 -1.930327 0.895392 -0.127161 10 6 0 0.771076 -1.228067 -0.560441 11 1 0 0.750627 -1.125382 -1.646047 12 1 0 1.783402 -1.125695 -0.166712 13 1 0 0.435714 -2.255092 -0.321746 14 17 0 1.297782 2.315293 -0.793573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473903 0.000000 3 H 2.146513 1.090747 0.000000 4 H 2.144522 1.090949 1.804688 0.000000 5 H 2.062002 1.106360 1.767901 1.765381 0.000000 6 C 1.473809 2.547486 3.462356 2.719357 2.932506 7 H 2.143750 3.453854 4.227444 3.666525 3.928816 8 H 2.061977 2.960786 3.944051 3.231710 2.928472 9 H 2.147048 2.709681 3.683889 2.426001 3.162535 10 C 1.474143 2.546646 2.708931 3.454809 2.955777 11 H 2.147058 3.463047 3.684948 4.231147 3.939532 12 H 2.143644 2.719202 2.425863 3.667413 3.228684 13 H 2.062979 2.927098 3.156321 3.924864 2.917437 14 Cl 3.176000 3.592202 3.581703 3.544488 4.676920 6 7 8 9 10 6 C 0.000000 7 H 1.090972 0.000000 8 H 1.106395 1.764755 0.000000 9 H 1.090668 1.804531 1.768663 0.000000 10 C 2.546951 2.719274 2.927852 3.463291 0.000000 11 H 2.707945 2.424786 3.153893 3.684842 1.090644 12 H 3.452744 3.663889 3.925657 4.228255 1.091012 13 H 2.962234 3.236228 2.925596 3.944815 1.106446 14 Cl 3.591792 3.535924 4.676358 3.588998 3.589871 11 12 13 14 11 H 0.000000 12 H 1.804178 0.000000 13 H 1.768951 1.765174 0.000000 14 Cl 3.586689 3.531173 4.674848 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4452240 1.7236190 1.7233284 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.7083087612 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190432 -0.338846 0.116231 2 C 2 1.9255 1.100 -0.030650 -0.056984 1.554082 3 H 3 1.4430 1.100 1.012783 -0.060200 1.871836 4 H 4 1.4430 1.100 -0.541787 0.856376 1.861788 5 H 5 1.4430 1.100 -0.531946 -0.896439 2.071816 6 C 6 1.9255 1.100 -1.451472 0.015813 -0.559127 7 H 7 1.4430 1.100 -1.334876 0.111638 -1.639610 8 H 8 1.4430 1.100 -2.126056 -0.843515 -0.384190 9 H 9 1.4430 1.100 -1.930327 0.895392 -0.127161 10 C 10 1.9255 1.100 0.771076 -1.228067 -0.560441 11 H 11 1.4430 1.100 0.750627 -1.125382 -1.646047 12 H 12 1.4430 1.100 1.783402 -1.125695 -0.166712 13 H 13 1.4430 1.100 0.435714 -2.255092 -0.321746 14 Cl 14 1.9735 1.100 1.297782 2.315293 -0.793573 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001184 -0.001847 0.000857 Rot= 1.000000 -0.000075 0.000013 -0.000018 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1229. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1229 1134. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1229. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-11 for 819 681. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -618.020792478 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004844699 0.008588328 -0.002946762 2 6 0.000012344 0.000010346 -0.000016283 3 1 -0.000003544 -0.000019433 0.000004140 4 1 -0.000001017 -0.000004462 0.000004236 5 1 -0.000013688 -0.000002669 0.000005219 6 6 0.000000179 0.000010215 0.000002808 7 1 0.000006719 0.000014227 -0.000004991 8 1 -0.000007703 0.000018303 -0.000015820 9 1 0.000010023 0.000012531 0.000002245 10 6 -0.000016991 -0.000012869 0.000011343 11 1 -0.000005809 -0.000004009 -0.000004871 12 1 -0.000002473 -0.000012186 0.000001821 13 1 -0.000012000 -0.000006060 -0.000020746 14 17 -0.004810739 -0.008592263 0.002977661 ------------------------------------------------------------------- Cartesian Forces: Max 0.008592263 RMS 0.002245389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010287648 RMS 0.001285985 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.36D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7560D-02 Trust test= 1.02D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00179 0.00421 0.02068 0.04236 Eigenvalues --- 0.05073 0.05105 0.05255 0.05603 0.05867 Eigenvalues --- 0.06241 0.08397 0.15806 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16192 Eigenvalues --- 0.17088 0.24079 0.24368 0.29833 0.30125 Eigenvalues --- 0.32434 0.34037 0.34051 0.34255 0.34289 Eigenvalues --- 0.34362 0.34368 0.34381 0.34398 0.34669 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.89183652D-08 EMin= 4.36738742D-04 Quartic linear search produced a step of 0.01751. Iteration 1 RMS(Cart)= 0.00059964 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78527 -0.00000 -0.00001 0.00001 -0.00000 2.78527 R2 2.78510 0.00001 -0.00001 0.00001 -0.00000 2.78509 R3 2.78573 0.00000 -0.00001 -0.00002 -0.00003 2.78569 R4 6.00177 -0.01029 0.00000 0.00000 -0.00000 6.00177 R5 2.06121 -0.00000 0.00000 -0.00001 -0.00001 2.06120 R6 2.06160 0.00000 0.00000 0.00001 0.00001 2.06161 R7 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 R8 2.06164 0.00000 0.00000 0.00001 0.00001 2.06165 R9 2.09078 -0.00000 0.00000 -0.00001 -0.00000 2.09078 R10 2.06106 -0.00000 0.00000 -0.00001 -0.00001 2.06106 R11 2.06102 0.00000 -0.00000 0.00000 0.00000 2.06102 R12 2.06171 0.00000 0.00000 0.00001 0.00001 2.06173 R13 2.09088 0.00000 0.00000 0.00000 0.00001 2.09089 A1 2.08722 0.00000 0.00001 -0.00002 -0.00001 2.08721 A2 2.08569 0.00002 0.00001 0.00004 0.00004 2.08574 A3 1.63970 -0.00002 -0.00004 -0.00033 -0.00038 1.63932 A4 2.08621 -0.00002 0.00001 -0.00002 -0.00001 2.08621 A5 1.63942 -0.00000 -0.00004 -0.00010 -0.00014 1.63928 A6 1.63782 0.00002 -0.00003 0.00041 0.00038 1.63820 A7 1.96853 -0.00000 0.00001 0.00005 0.00006 1.96859 A8 1.96543 -0.00000 0.00000 -0.00010 -0.00009 1.96533 A9 1.83620 0.00001 -0.00001 0.00006 0.00005 1.83625 A10 1.94819 0.00000 0.00001 -0.00001 -0.00000 1.94819 A11 1.87013 -0.00000 -0.00000 0.00010 0.00010 1.87023 A12 1.86603 -0.00001 -0.00001 -0.00010 -0.00011 1.86592 A13 1.96441 -0.00000 0.00000 -0.00006 -0.00005 1.96435 A14 1.83624 0.00001 -0.00001 0.00005 0.00005 1.83628 A15 1.96952 -0.00000 0.00001 0.00001 0.00002 1.96954 A16 1.86500 -0.00001 -0.00001 -0.00005 -0.00006 1.86494 A17 1.94801 0.00000 0.00001 -0.00001 -0.00000 1.94801 A18 1.87136 -0.00000 -0.00000 0.00006 0.00006 1.87141 A19 1.96913 -0.00000 0.00001 0.00004 0.00005 1.96918 A20 1.96378 0.00000 0.00000 -0.00004 -0.00004 1.96375 A21 1.83713 0.00001 -0.00001 0.00001 0.00000 1.83713 A22 1.94742 0.00000 0.00001 0.00002 0.00003 1.94745 A23 1.87176 -0.00001 -0.00000 0.00000 0.00000 1.87177 A24 1.86553 -0.00000 -0.00001 -0.00004 -0.00005 1.86547 D1 -2.82339 0.00001 0.00004 -0.00084 -0.00080 -2.82420 D2 -0.59911 0.00000 0.00006 -0.00089 -0.00083 -0.59995 D3 1.42709 0.00000 0.00004 -0.00103 -0.00098 1.42611 D4 0.55313 0.00001 -0.00010 -0.00086 -0.00095 0.55218 D5 2.77741 0.00000 -0.00008 -0.00091 -0.00098 2.77643 D6 -1.47957 0.00000 -0.00009 -0.00104 -0.00113 -1.48070 D7 -1.13410 -0.00001 -0.00003 -0.00115 -0.00118 -1.13528 D8 1.09018 -0.00001 -0.00001 -0.00120 -0.00121 1.08897 D9 3.11638 -0.00001 -0.00003 -0.00134 -0.00136 3.11502 D10 2.77041 -0.00001 -0.00009 -0.00060 -0.00069 2.76972 D11 -1.48830 -0.00001 -0.00010 -0.00066 -0.00076 -1.48906 D12 0.54640 -0.00001 -0.00011 -0.00055 -0.00065 0.54575 D13 -0.60619 -0.00001 0.00005 -0.00058 -0.00053 -0.60672 D14 1.41829 -0.00001 0.00003 -0.00063 -0.00060 1.41769 D15 -2.83019 -0.00001 0.00003 -0.00052 -0.00049 -2.83069 D16 1.08095 0.00002 -0.00001 -0.00016 -0.00017 1.08078 D17 3.10543 0.00002 -0.00003 -0.00021 -0.00024 3.10519 D18 -1.14305 0.00002 -0.00003 -0.00010 -0.00014 -1.14319 D19 -2.83194 0.00000 0.00002 -0.00046 -0.00044 -2.83238 D20 -0.60961 0.00000 0.00004 -0.00043 -0.00039 -0.61000 D21 1.41571 0.00001 0.00003 -0.00049 -0.00047 1.41525 D22 0.54445 -0.00000 -0.00011 -0.00048 -0.00059 0.54386 D23 2.76678 0.00000 -0.00009 -0.00045 -0.00054 2.76624 D24 -1.49108 0.00001 -0.00011 -0.00051 -0.00062 -1.49170 D25 -1.14362 -0.00001 -0.00005 -0.00060 -0.00065 -1.14426 D26 1.07871 -0.00001 -0.00002 -0.00057 -0.00060 1.07812 D27 3.10404 -0.00000 -0.00004 -0.00063 -0.00067 3.10336 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-3.547367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4739 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4738 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4741 -DE/DX = 0.0 ! ! R4 R(1,14) 3.176 -DE/DX = -0.0103 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1064 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1064 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1064 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5886 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5015 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9477 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5313 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.9316 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.84 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7887 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6107 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2063 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.6233 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1507 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9155 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5523 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2085 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8451 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8566 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.613 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2208 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.823 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5166 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.2595 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5788 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2442 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.8868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.7686 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.3267 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.7661 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 31.6922 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.1342 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.7731 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.9793 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4627 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.5555 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 158.7328 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -85.2731 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 31.3067 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -34.7321 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.2621 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.1582 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9341 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.9283 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.492 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.2582 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -34.9282 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.1143 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.1948 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 158.5249 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -85.4326 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.5244 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8057 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 177.8482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191329 -0.340641 0.116768 2 6 0 -0.031440 -0.058606 1.554571 3 1 0 1.011934 -0.062675 1.872492 4 1 0 -0.541797 0.855316 1.861922 5 1 0 -0.533694 -0.897375 2.072489 6 6 0 -1.452363 0.014076 -0.558564 7 1 0 -1.335609 0.110408 -1.638992 8 1 0 -2.126807 -0.845473 -0.384185 9 1 0 -1.931435 0.893379 -0.126286 10 6 0 0.770110 -1.229893 -0.559923 11 1 0 0.749263 -1.127659 -1.645566 12 1 0 1.782546 -1.127155 -0.166555 13 1 0 0.435085 -2.256907 -0.320689 14 17 0 1.309377 2.337496 -0.800338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473901 0.000000 3 H 2.146549 1.090743 0.000000 4 H 2.144459 1.090955 1.804688 0.000000 5 H 2.062041 1.106360 1.767962 1.765314 0.000000 6 C 1.473807 2.547479 3.462468 2.719480 2.932088 7 H 2.143715 3.453732 4.227462 3.666255 3.928586 8 H 2.062010 2.961165 3.944244 3.232637 2.928473 9 H 2.147056 2.709527 3.684097 2.426007 3.161502 10 C 1.474125 2.546661 2.708786 3.454639 2.956360 11 H 2.147075 3.463127 3.685094 4.231016 3.939917 12 H 2.143609 2.719305 2.425835 3.667081 3.229719 13 H 2.062969 2.926905 3.155543 3.924796 2.917904 14 Cl 3.204000 3.617277 3.604624 3.565295 4.702599 6 7 8 9 10 6 C 0.000000 7 H 1.090979 0.000000 8 H 1.106394 1.764721 0.000000 9 H 1.090664 1.804531 1.768697 0.000000 10 C 2.546929 2.719347 2.927591 3.463332 0.000000 11 H 2.707820 2.424778 3.153172 3.684963 1.090645 12 H 3.452639 3.663676 3.925526 4.228219 1.091019 13 H 2.962501 3.236891 2.925657 3.944935 1.106450 14 Cl 3.617173 3.557979 4.702322 3.611465 3.615919 11 12 13 14 11 H 0.000000 12 H 1.804202 0.000000 13 H 1.768956 1.765148 0.000000 14 Cl 3.610462 3.553783 4.701381 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4452255 1.7005454 1.7002704 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1151679622 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191329 -0.340641 0.116768 2 C 2 1.9255 1.100 -0.031440 -0.058606 1.554571 3 H 3 1.4430 1.100 1.011934 -0.062675 1.872492 4 H 4 1.4430 1.100 -0.541797 0.855316 1.861922 5 H 5 1.4430 1.100 -0.533694 -0.897375 2.072489 6 C 6 1.9255 1.100 -1.452363 0.014076 -0.558564 7 H 7 1.4430 1.100 -1.335609 0.110408 -1.638992 8 H 8 1.4430 1.100 -2.126807 -0.845473 -0.384185 9 H 9 1.4430 1.100 -1.931435 0.893379 -0.126286 10 C 10 1.9255 1.100 0.770110 -1.229893 -0.559923 11 H 11 1.4430 1.100 0.749263 -1.127659 -1.645566 12 H 12 1.4430 1.100 1.782546 -1.127155 -0.166555 13 H 13 1.4430 1.100 0.435085 -2.256907 -0.320689 14 Cl 14 1.9735 1.100 1.309377 2.337496 -0.800338 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006482 0.011975 -0.003850 Rot= 1.000000 -0.000077 0.000010 -0.000077 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 682 520. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 6.69D-11 for 715 682. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020253353 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004247158 0.007524136 -0.002571799 2 6 0.000199070 0.000303638 -0.000301910 3 1 0.000017544 -0.000050392 0.000027011 4 1 -0.000036355 0.000014919 0.000021740 5 1 -0.000025930 -0.000015085 -0.000044925 6 6 0.000321410 0.000298794 -0.000001578 7 1 -0.000017612 -0.000025699 -0.000047734 8 1 0.000037580 -0.000001715 0.000001233 9 1 -0.000024343 0.000017257 0.000026122 10 6 0.000052509 0.000424474 -0.000038455 11 1 -0.000020885 -0.000032773 -0.000033839 12 1 0.000020672 -0.000052665 0.000029309 13 1 -0.000040935 0.000021074 0.000012084 14 17 -0.004729883 -0.008425964 0.002922738 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425964 RMS 0.002091934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010095042 RMS 0.001263631 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00044 0.00179 0.00421 0.02068 0.04236 Eigenvalues --- 0.05073 0.05106 0.05255 0.05603 0.05867 Eigenvalues --- 0.06240 0.08396 0.15806 0.15947 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16068 0.16192 Eigenvalues --- 0.17088 0.24081 0.24369 0.29833 0.30125 Eigenvalues --- 0.32434 0.34037 0.34051 0.34255 0.34289 Eigenvalues --- 0.34362 0.34368 0.34381 0.34398 0.34669 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.48935766D-06 EMin= 4.36736522D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376876 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78527 -0.00022 0.00000 -0.00079 -0.00079 2.78448 R2 2.78509 -0.00020 0.00000 -0.00078 -0.00078 2.78431 R3 2.78569 -0.00019 0.00000 -0.00079 -0.00079 2.78491 R4 6.05468 -0.01010 0.00000 0.00000 0.00000 6.05468 R5 2.06120 0.00003 0.00000 -0.00003 -0.00003 2.06117 R6 2.06161 0.00004 0.00000 0.00010 0.00010 2.06171 R7 2.09072 -0.00000 0.00000 0.00013 0.00013 2.09085 R8 2.06165 0.00004 0.00000 0.00011 0.00011 2.06176 R9 2.09078 -0.00001 0.00000 0.00014 0.00014 2.09092 R10 2.06106 0.00003 0.00000 -0.00001 -0.00001 2.06105 R11 2.06102 0.00003 0.00000 -0.00001 -0.00001 2.06101 R12 2.06173 0.00003 0.00000 0.00008 0.00008 2.06180 R13 2.09089 -0.00001 0.00000 0.00017 0.00017 2.09106 A1 2.08721 0.00001 0.00000 0.00047 0.00046 2.08767 A2 2.08574 0.00002 0.00000 0.00054 0.00053 2.08627 A3 1.63932 -0.00008 0.00000 -0.00293 -0.00293 1.63639 A4 2.08621 -0.00001 0.00000 0.00052 0.00051 2.08672 A5 1.63928 -0.00005 0.00000 -0.00210 -0.00210 1.63718 A6 1.63820 -0.00001 0.00000 -0.00149 -0.00149 1.63671 A7 1.96859 0.00003 0.00000 0.00061 0.00061 1.96920 A8 1.96533 0.00001 0.00000 -0.00026 -0.00026 1.96507 A9 1.83625 -0.00008 0.00000 -0.00031 -0.00031 1.83593 A10 1.94819 0.00001 0.00000 0.00056 0.00056 1.94875 A11 1.87023 0.00001 0.00000 0.00015 0.00015 1.87038 A12 1.86592 0.00001 0.00000 -0.00087 -0.00087 1.86505 A13 1.96435 0.00003 0.00000 -0.00012 -0.00012 1.96424 A14 1.83628 -0.00007 0.00000 -0.00035 -0.00035 1.83593 A15 1.96954 0.00002 0.00000 0.00055 0.00055 1.97008 A16 1.86494 -0.00000 0.00000 -0.00086 -0.00086 1.86408 A17 1.94801 0.00000 0.00000 0.00054 0.00054 1.94855 A18 1.87141 0.00002 0.00000 0.00010 0.00010 1.87152 A19 1.96918 0.00003 0.00000 0.00060 0.00060 1.96978 A20 1.96375 0.00004 0.00000 -0.00013 -0.00013 1.96362 A21 1.83713 -0.00008 0.00000 -0.00044 -0.00044 1.83669 A22 1.94745 -0.00000 0.00000 0.00062 0.00062 1.94807 A23 1.87177 0.00001 0.00000 0.00008 0.00008 1.87184 A24 1.86547 0.00000 0.00000 -0.00089 -0.00089 1.86458 D1 -2.82420 0.00005 0.00000 -0.00256 -0.00256 -2.82675 D2 -0.59995 0.00010 0.00000 -0.00150 -0.00150 -0.60145 D3 1.42611 0.00007 0.00000 -0.00286 -0.00286 1.42324 D4 0.55218 -0.00009 0.00000 -0.00996 -0.00996 0.54222 D5 2.77643 -0.00005 0.00000 -0.00890 -0.00890 2.76753 D6 -1.48070 -0.00007 0.00000 -0.01027 -0.01027 -1.49097 D7 -1.13528 -0.00004 0.00000 -0.00662 -0.00662 -1.14190 D8 1.08897 0.00000 0.00000 -0.00556 -0.00556 1.08340 D9 3.11502 -0.00003 0.00000 -0.00692 -0.00692 3.10809 D10 2.76972 -0.00006 0.00000 -0.00674 -0.00674 2.76298 D11 -1.48906 -0.00009 0.00000 -0.00804 -0.00804 -1.49709 D12 0.54575 -0.00011 0.00000 -0.00785 -0.00785 0.53791 D13 -0.60672 0.00009 0.00000 0.00067 0.00067 -0.60606 D14 1.41769 0.00006 0.00000 -0.00063 -0.00063 1.41706 D15 -2.83069 0.00004 0.00000 -0.00044 -0.00044 -2.83113 D16 1.08078 0.00005 0.00000 -0.00220 -0.00220 1.07858 D17 3.10519 0.00002 0.00000 -0.00349 -0.00349 3.10170 D18 -1.14319 0.00001 0.00000 -0.00330 -0.00330 -1.14649 D19 -2.83238 0.00005 0.00000 -0.00064 -0.00064 -2.83302 D20 -0.61000 0.00011 0.00000 0.00062 0.00062 -0.60938 D21 1.41525 0.00008 0.00000 -0.00077 -0.00077 1.41447 D22 0.54386 -0.00010 0.00000 -0.00803 -0.00803 0.53583 D23 2.76624 -0.00004 0.00000 -0.00677 -0.00677 2.75947 D24 -1.49170 -0.00007 0.00000 -0.00817 -0.00817 -1.49986 D25 -1.14426 -0.00004 0.00000 -0.00482 -0.00482 -1.14908 D26 1.07812 0.00002 0.00000 -0.00356 -0.00356 1.07456 D27 3.10336 -0.00001 0.00000 -0.00495 -0.00495 3.09841 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009890 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-3.244805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192637 -0.343286 0.117477 2 6 0 -0.030912 -0.058503 1.554101 3 1 0 1.012253 -0.067909 1.872536 4 1 0 -0.536683 0.858833 1.859041 5 1 0 -0.538567 -0.892868 2.074015 6 6 0 -1.452216 0.013982 -0.558327 7 1 0 -1.333745 0.113733 -1.638315 8 1 0 -2.126534 -0.846699 -0.388642 9 1 0 -1.932585 0.891362 -0.123598 10 6 0 0.770017 -1.229733 -0.560263 11 1 0 0.746179 -1.129857 -1.646057 12 1 0 1.782921 -1.123263 -0.168982 13 1 0 0.439299 -2.257520 -0.317968 14 17 0 1.307050 2.336021 -0.797873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473481 0.000000 3 H 2.146585 1.090726 0.000000 4 H 2.143946 1.091008 1.805059 0.000000 5 H 2.061492 1.106431 1.768106 1.764844 0.000000 6 C 1.473395 2.547099 3.462574 2.719493 2.930249 7 H 2.143315 3.452327 4.226438 3.663602 3.927715 8 H 2.061441 2.964311 3.946065 3.238603 2.930606 9 H 2.147066 2.708003 3.684674 2.424965 3.155355 10 C 1.473710 2.546331 2.706848 3.452912 2.960623 11 H 2.147119 3.463045 3.684973 4.229224 3.942800 12 H 2.143187 2.718955 2.423942 3.663624 3.236267 13 H 2.062340 2.925990 3.149760 3.924738 2.922342 14 Cl 3.204000 3.613264 3.605117 3.555367 4.698912 6 7 8 9 10 6 C 0.000000 7 H 1.091036 0.000000 8 H 1.106467 1.764264 0.000000 9 H 1.090660 1.804905 1.768819 0.000000 10 C 2.546596 2.718990 2.926803 3.463203 0.000000 11 H 2.706375 2.423357 3.148611 3.684967 1.090638 12 H 3.451236 3.660970 3.925376 4.226790 1.091060 13 H 2.965691 3.241888 2.928977 3.947033 1.106539 14 Cl 3.614250 3.552282 4.699647 3.610668 3.613788 11 12 13 14 11 H 0.000000 12 H 1.804613 0.000000 13 H 1.769073 1.764669 0.000000 14 Cl 3.611967 3.548042 4.699354 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4460994 1.7027769 1.7025204 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1867790563 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192637 -0.343286 0.117477 2 C 2 1.9255 1.100 -0.030912 -0.058503 1.554101 3 H 3 1.4430 1.100 1.012253 -0.067909 1.872536 4 H 4 1.4430 1.100 -0.536683 0.858833 1.859041 5 H 5 1.4430 1.100 -0.538567 -0.892868 2.074015 6 C 6 1.9255 1.100 -1.452216 0.013982 -0.558327 7 H 7 1.4430 1.100 -1.333745 0.113733 -1.638315 8 H 8 1.4430 1.100 -2.126534 -0.846699 -0.388642 9 H 9 1.4430 1.100 -1.932585 0.891362 -0.123598 10 C 10 1.9255 1.100 0.770017 -1.229733 -0.560263 11 H 11 1.4430 1.100 0.746179 -1.129857 -1.646057 12 H 12 1.4430 1.100 1.782921 -1.123263 -0.168982 13 H 13 1.4430 1.100 0.439299 -2.257520 -0.317968 14 Cl 14 1.9735 1.100 1.307050 2.336021 -0.797873 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001291 -0.001636 0.001122 Rot= 1.000000 -0.000196 0.000013 -0.000135 Ang= -0.03 deg. 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. Inv3: Mode=1 IEnd= 4568268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1229. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 828 108. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1229. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 830 109. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020256727 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004712510 0.008345844 -0.002856978 2 6 0.000029141 0.000001650 -0.000018080 3 1 -0.000004437 -0.000017277 0.000002000 4 1 -0.000002156 -0.000001085 0.000003090 5 1 -0.000018549 0.000003156 0.000011120 6 6 -0.000001875 0.000007369 0.000005992 7 1 0.000002395 0.000010601 -0.000003287 8 1 -0.000010993 0.000016008 -0.000011991 9 1 0.000008050 0.000009044 0.000004115 10 6 -0.000020202 -0.000011594 0.000018343 11 1 -0.000009831 -0.000010044 -0.000005259 12 1 -0.000003000 -0.000009556 -0.000000395 13 1 -0.000012673 -0.000008719 -0.000021750 14 17 -0.004668381 -0.008335397 0.002873080 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345844 RMS 0.002179751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009976308 RMS 0.001247078 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9280D-02 Trust test= 1.04D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00178 0.00421 0.02109 0.04159 Eigenvalues --- 0.05060 0.05104 0.05262 0.05604 0.05848 Eigenvalues --- 0.06243 0.08386 0.15806 0.15949 0.15993 Eigenvalues --- 0.16001 0.16006 0.16030 0.16066 0.16190 Eigenvalues --- 0.17200 0.24117 0.24401 0.29813 0.30154 Eigenvalues --- 0.32608 0.34035 0.34048 0.34255 0.34289 Eigenvalues --- 0.34360 0.34368 0.34381 0.34393 0.34777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90753259D-07 EMin= 4.16959387D-04 Quartic linear search produced a step of 0.04290. Iteration 1 RMS(Cart)= 0.00220883 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78448 -0.00000 -0.00003 0.00002 -0.00001 2.78446 R2 2.78431 0.00001 -0.00003 0.00001 -0.00003 2.78429 R3 2.78491 -0.00000 -0.00003 -0.00005 -0.00009 2.78482 R4 6.05468 -0.00998 0.00000 0.00000 0.00000 6.05468 R5 2.06117 -0.00000 -0.00000 -0.00004 -0.00004 2.06114 R6 2.06171 0.00001 0.00000 0.00004 0.00005 2.06175 R7 2.09085 0.00001 0.00001 -0.00001 -0.00001 2.09084 R8 2.06176 0.00000 0.00000 0.00002 0.00003 2.06179 R9 2.09092 0.00000 0.00001 -0.00001 0.00000 2.09092 R10 2.06105 -0.00000 -0.00000 -0.00001 -0.00001 2.06103 R11 2.06101 0.00000 -0.00000 -0.00001 -0.00002 2.06099 R12 2.06180 0.00000 0.00000 0.00003 0.00003 2.06184 R13 2.09106 0.00000 0.00001 0.00001 0.00002 2.09108 A1 2.08767 -0.00000 0.00002 -0.00007 -0.00005 2.08762 A2 2.08627 0.00002 0.00002 0.00004 0.00007 2.08633 A3 1.63639 -0.00002 -0.00013 -0.00039 -0.00052 1.63587 A4 2.08672 -0.00001 0.00002 0.00002 0.00005 2.08677 A5 1.63718 -0.00001 -0.00009 -0.00001 -0.00010 1.63708 A6 1.63671 0.00003 -0.00006 0.00042 0.00036 1.63707 A7 1.96920 0.00000 0.00003 0.00024 0.00027 1.96947 A8 1.96507 -0.00001 -0.00001 -0.00032 -0.00033 1.96474 A9 1.83593 0.00002 -0.00001 0.00012 0.00011 1.83604 A10 1.94875 0.00000 0.00002 -0.00002 0.00001 1.94876 A11 1.87038 -0.00000 0.00001 0.00036 0.00036 1.87075 A12 1.86505 -0.00001 -0.00004 -0.00037 -0.00041 1.86463 A13 1.96424 -0.00000 -0.00001 -0.00016 -0.00016 1.96407 A14 1.83593 0.00002 -0.00002 0.00006 0.00004 1.83597 A15 1.97008 -0.00000 0.00002 0.00012 0.00014 1.97022 A16 1.86408 -0.00001 -0.00004 -0.00015 -0.00019 1.86390 A17 1.94855 0.00000 0.00002 -0.00002 -0.00000 1.94855 A18 1.87152 -0.00001 0.00000 0.00016 0.00017 1.87168 A19 1.96978 0.00000 0.00003 0.00020 0.00022 1.97001 A20 1.96362 -0.00000 -0.00001 -0.00021 -0.00022 1.96340 A21 1.83669 0.00001 -0.00002 0.00000 -0.00002 1.83667 A22 1.94807 0.00000 0.00003 0.00004 0.00007 1.94814 A23 1.87184 -0.00001 0.00000 0.00017 0.00017 1.87202 A24 1.86458 -0.00000 -0.00004 -0.00020 -0.00024 1.86434 D1 -2.82675 0.00000 -0.00011 -0.00343 -0.00354 -2.83029 D2 -0.60145 0.00001 -0.00006 -0.00352 -0.00358 -0.60503 D3 1.42324 -0.00000 -0.00012 -0.00406 -0.00418 1.41907 D4 0.54222 0.00001 -0.00043 -0.00341 -0.00384 0.53838 D5 2.76753 0.00001 -0.00038 -0.00350 -0.00388 2.76365 D6 -1.49097 0.00000 -0.00044 -0.00404 -0.00448 -1.49544 D7 -1.14190 -0.00002 -0.00028 -0.00368 -0.00396 -1.14587 D8 1.08340 -0.00002 -0.00024 -0.00377 -0.00401 1.07940 D9 3.10809 -0.00002 -0.00030 -0.00430 -0.00460 3.10349 D10 2.76298 -0.00001 -0.00029 -0.00191 -0.00220 2.76078 D11 -1.49709 -0.00001 -0.00034 -0.00213 -0.00248 -1.49957 D12 0.53791 -0.00001 -0.00034 -0.00184 -0.00218 0.53573 D13 -0.60606 -0.00001 0.00003 -0.00193 -0.00190 -0.60795 D14 1.41706 -0.00001 -0.00003 -0.00215 -0.00218 1.41488 D15 -2.83113 -0.00001 -0.00002 -0.00186 -0.00188 -2.83301 D16 1.07858 0.00002 -0.00009 -0.00144 -0.00153 1.07705 D17 3.10170 0.00002 -0.00015 -0.00166 -0.00181 3.09989 D18 -1.14649 0.00002 -0.00014 -0.00137 -0.00151 -1.14800 D19 -2.83302 -0.00000 -0.00003 -0.00236 -0.00238 -2.83540 D20 -0.60938 0.00000 0.00003 -0.00232 -0.00229 -0.61167 D21 1.41447 0.00001 -0.00003 -0.00267 -0.00270 1.41177 D22 0.53583 -0.00000 -0.00034 -0.00233 -0.00267 0.53316 D23 2.75947 0.00000 -0.00029 -0.00228 -0.00257 2.75689 D24 -1.49986 0.00001 -0.00035 -0.00263 -0.00298 -1.50285 D25 -1.14908 -0.00001 -0.00021 -0.00256 -0.00277 -1.15185 D26 1.07456 -0.00000 -0.00015 -0.00252 -0.00267 1.07188 D27 3.09841 0.00000 -0.00021 -0.00287 -0.00308 3.09533 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006735 0.001800 NO RMS Displacement 0.002209 0.001200 NO Predicted change in Energy=-1.009289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192586 -0.343516 0.117396 2 6 0 -0.030661 -0.058589 1.553963 3 1 0 1.012183 -0.071472 1.873260 4 1 0 -0.533433 0.860784 1.857819 5 1 0 -0.542118 -0.890481 2.074104 6 6 0 -1.452230 0.013822 -0.558222 7 1 0 -1.333281 0.115572 -1.637986 8 1 0 -2.125769 -0.847872 -0.390598 9 1 0 -1.933647 0.889984 -0.122219 10 6 0 0.770040 -1.229790 -0.560508 11 1 0 0.744443 -1.131852 -1.646430 12 1 0 1.783378 -1.121304 -0.170859 13 1 0 0.441215 -2.257610 -0.315733 14 17 0 1.306304 2.336618 -0.796840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473474 0.000000 3 H 2.146749 1.090706 0.000000 4 H 2.143731 1.091033 1.805067 0.000000 5 H 2.061564 1.106427 1.768323 1.764591 0.000000 6 C 1.473381 2.547043 3.463049 2.720071 2.928345 7 H 2.143202 3.451911 4.226705 3.662752 3.926538 8 H 2.061463 2.965428 3.946466 3.241978 2.929936 9 H 2.147145 2.707532 3.685681 2.425284 3.151229 10 C 1.473664 2.546335 2.706207 3.452223 2.962781 11 H 2.147227 3.463408 3.685690 4.228868 3.944094 12 H 2.143008 2.719396 2.423904 3.662215 3.240536 13 H 2.062295 2.924744 3.145932 3.924111 2.923578 14 Cl 3.204000 3.612584 3.607608 3.551046 4.698207 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 H 1.106467 1.764154 0.000000 9 H 1.090652 1.804911 1.768921 0.000000 10 C 2.546578 2.719361 2.925824 3.463447 0.000000 11 H 2.705945 2.423444 3.145772 3.685541 1.090630 12 H 3.450756 3.660040 3.924855 4.226573 1.091077 13 H 2.967042 3.244870 2.929569 3.947755 1.106550 14 Cl 3.614115 3.550771 4.699482 3.611806 3.614235 11 12 13 14 11 H 0.000000 12 H 1.804662 0.000000 13 H 1.769189 1.764534 0.000000 14 Cl 3.614938 3.546361 4.699656 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4461516 1.7028602 1.7026288 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1901552938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192586 -0.343516 0.117396 2 C 2 1.9255 1.100 -0.030661 -0.058589 1.553963 3 H 3 1.4430 1.100 1.012183 -0.071472 1.873260 4 H 4 1.4430 1.100 -0.533433 0.860784 1.857819 5 H 5 1.4430 1.100 -0.542118 -0.890481 2.074104 6 C 6 1.9255 1.100 -1.452230 0.013822 -0.558222 7 H 7 1.4430 1.100 -1.333281 0.115572 -1.637986 8 H 8 1.4430 1.100 -2.125769 -0.847872 -0.390598 9 H 9 1.4430 1.100 -1.933647 0.889984 -0.122219 10 C 10 1.9255 1.100 0.770040 -1.229790 -0.560508 11 H 11 1.4430 1.100 0.744443 -1.131852 -1.646430 12 H 12 1.4430 1.100 1.783378 -1.121304 -0.170859 13 H 13 1.4430 1.100 0.441215 -2.257610 -0.315733 14 Cl 14 1.9735 1.100 1.306304 2.336618 -0.796840 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000202 0.000067 0.000306 Rot= 1.000000 -0.000126 0.000008 -0.000101 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1233. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 573 164. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1233. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1231 1224. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020256901 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004713771 0.008372697 -0.002852596 2 6 0.000018814 -0.000009892 -0.000005389 3 1 -0.000004089 -0.000014513 -0.000000439 4 1 0.000000992 -0.000001925 0.000003386 5 1 -0.000014410 0.000000947 0.000009169 6 6 -0.000017361 0.000002758 0.000008631 7 1 0.000003753 0.000012880 -0.000000799 8 1 -0.000008320 0.000015574 -0.000013233 9 1 0.000009105 0.000009588 0.000001796 10 6 -0.000019679 -0.000032224 0.000014578 11 1 -0.000007415 -0.000006980 -0.000003858 12 1 -0.000003772 -0.000008256 -0.000003231 13 1 -0.000010928 -0.000006091 -0.000019392 14 17 -0.004660461 -0.008334561 0.002861377 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372697 RMS 0.002181284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009968553 RMS 0.001246098 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-07 DEPred=-1.01D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00016 0.00171 0.00428 0.02441 0.03005 Eigenvalues --- 0.05021 0.05111 0.05292 0.05512 0.05665 Eigenvalues --- 0.06272 0.08495 0.15805 0.15947 0.15994 Eigenvalues --- 0.16001 0.16008 0.16031 0.16085 0.16183 Eigenvalues --- 0.16703 0.23947 0.24379 0.29772 0.30141 Eigenvalues --- 0.33052 0.34021 0.34057 0.34256 0.34289 Eigenvalues --- 0.34353 0.34368 0.34378 0.34388 0.34776 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.11236239D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00724136 RMS(Int)= 0.00003789 Iteration 2 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78446 0.00000 -0.00002 0.00004 0.00001 2.78447 R2 2.78429 0.00002 -0.00005 0.00009 0.00003 2.78432 R3 2.78482 0.00001 -0.00017 0.00002 -0.00015 2.78467 R4 6.05468 -0.00997 0.00000 0.00000 -0.00000 6.05468 R5 2.06114 -0.00000 -0.00008 -0.00006 -0.00014 2.06100 R6 2.06175 0.00000 0.00009 0.00006 0.00016 2.06191 R7 2.09084 0.00001 -0.00001 -0.00002 -0.00003 2.09081 R8 2.06179 0.00000 0.00006 0.00003 0.00009 2.06188 R9 2.09092 -0.00000 0.00000 -0.00003 -0.00003 2.09089 R10 2.06103 -0.00000 -0.00003 -0.00003 -0.00006 2.06098 R11 2.06099 0.00000 -0.00003 -0.00002 -0.00005 2.06094 R12 2.06184 0.00000 0.00007 0.00004 0.00011 2.06194 R13 2.09108 0.00000 0.00004 -0.00001 0.00003 2.09111 A1 2.08762 0.00000 -0.00011 -0.00008 -0.00019 2.08743 A2 2.08633 0.00001 0.00013 0.00001 0.00014 2.08647 A3 1.63587 -0.00001 -0.00104 -0.00034 -0.00138 1.63449 A4 2.08677 -0.00001 0.00009 0.00000 0.00009 2.08686 A5 1.63708 -0.00001 -0.00020 -0.00006 -0.00026 1.63682 A6 1.63707 0.00002 0.00072 0.00072 0.00144 1.63851 A7 1.96947 0.00000 0.00054 0.00030 0.00084 1.97031 A8 1.96474 -0.00001 -0.00066 -0.00041 -0.00106 1.96367 A9 1.83604 0.00001 0.00021 0.00013 0.00034 1.83638 A10 1.94876 0.00000 0.00001 -0.00004 -0.00002 1.94873 A11 1.87075 -0.00000 0.00073 0.00051 0.00124 1.87198 A12 1.86463 -0.00001 -0.00082 -0.00048 -0.00131 1.86333 A13 1.96407 -0.00000 -0.00033 -0.00030 -0.00063 1.96344 A14 1.83597 0.00002 0.00009 0.00011 0.00020 1.83617 A15 1.97022 -0.00000 0.00028 0.00021 0.00049 1.97071 A16 1.86390 -0.00001 -0.00037 -0.00023 -0.00060 1.86330 A17 1.94855 0.00000 -0.00000 -0.00009 -0.00009 1.94846 A18 1.87168 -0.00000 0.00033 0.00032 0.00066 1.87234 A19 1.97001 0.00000 0.00045 0.00028 0.00072 1.97073 A20 1.96340 -0.00000 -0.00044 -0.00030 -0.00074 1.96267 A21 1.83667 0.00001 -0.00004 0.00002 -0.00001 1.83665 A22 1.94814 -0.00000 0.00014 -0.00001 0.00013 1.94826 A23 1.87202 -0.00001 0.00035 0.00025 0.00060 1.87262 A24 1.86434 -0.00000 -0.00048 -0.00025 -0.00073 1.86361 D1 -2.83029 0.00000 -0.00708 -0.00445 -0.01153 -2.84182 D2 -0.60503 0.00000 -0.00717 -0.00459 -0.01176 -0.61679 D3 1.41907 -0.00000 -0.00836 -0.00529 -0.01365 1.40541 D4 0.53838 0.00001 -0.00768 -0.00409 -0.01177 0.52662 D5 2.76365 0.00001 -0.00776 -0.00423 -0.01199 2.75165 D6 -1.49544 0.00000 -0.00895 -0.00494 -0.01389 -1.50933 D7 -1.14587 -0.00001 -0.00793 -0.00472 -0.01265 -1.15852 D8 1.07940 -0.00001 -0.00801 -0.00487 -0.01288 1.06652 D9 3.10349 -0.00002 -0.00920 -0.00557 -0.01478 3.08872 D10 2.76078 -0.00001 -0.00440 -0.00313 -0.00753 2.75325 D11 -1.49957 -0.00001 -0.00496 -0.00348 -0.00844 -1.50801 D12 0.53573 -0.00000 -0.00436 -0.00292 -0.00728 0.52845 D13 -0.60795 -0.00001 -0.00380 -0.00348 -0.00728 -0.61524 D14 1.41488 -0.00001 -0.00436 -0.00384 -0.00819 1.40669 D15 -2.83301 -0.00001 -0.00376 -0.00327 -0.00703 -2.84004 D16 1.07705 0.00001 -0.00307 -0.00268 -0.00575 1.07130 D17 3.09989 0.00001 -0.00363 -0.00304 -0.00666 3.09322 D18 -1.14800 0.00002 -0.00303 -0.00247 -0.00550 -1.15350 D19 -2.83540 -0.00000 -0.00477 -0.00343 -0.00820 -2.84360 D20 -0.61167 -0.00000 -0.00458 -0.00346 -0.00804 -0.61971 D21 1.41177 0.00000 -0.00540 -0.00389 -0.00929 1.40249 D22 0.53316 0.00000 -0.00534 -0.00306 -0.00840 0.52476 D23 2.75689 0.00000 -0.00515 -0.00309 -0.00824 2.74866 D24 -1.50285 0.00001 -0.00597 -0.00352 -0.00949 -1.51233 D25 -1.15185 -0.00000 -0.00554 -0.00341 -0.00894 -1.16079 D26 1.07188 -0.00000 -0.00535 -0.00344 -0.00878 1.06310 D27 3.09533 0.00000 -0.00617 -0.00387 -0.01003 3.08530 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.021508 0.001800 NO RMS Displacement 0.007241 0.001200 NO Predicted change in Energy=-2.561068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192295 -0.344007 0.117107 2 6 0 -0.029823 -0.058859 1.553574 3 1 0 1.011888 -0.082854 1.875668 4 1 0 -0.522943 0.866921 1.854072 5 1 0 -0.553426 -0.882804 2.074244 6 6 0 -1.452285 0.013394 -0.557871 7 1 0 -1.331631 0.122248 -1.636804 8 1 0 -2.122963 -0.851887 -0.397531 9 1 0 -1.937452 0.885239 -0.117468 10 6 0 0.770053 -1.230128 -0.561223 11 1 0 0.738727 -1.138719 -1.647538 12 1 0 1.784828 -1.115130 -0.177065 13 1 0 0.447276 -2.257874 -0.308159 14 17 0 1.303885 2.338753 -0.793860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473481 0.000000 3 H 2.147276 1.090633 0.000000 4 H 2.143063 1.091115 1.805061 0.000000 5 H 2.061820 1.106410 1.769056 1.763786 0.000000 6 C 1.473399 2.546924 3.464610 2.722068 2.922182 7 H 2.142821 3.450510 4.227482 3.659881 3.922704 8 H 2.061619 2.969333 3.947928 3.253318 2.928152 9 H 2.147474 2.706059 3.688957 2.426549 3.137691 10 C 1.473586 2.546378 2.704285 3.450087 2.969497 11 H 2.147636 3.464662 3.688149 4.227963 3.948013 12 H 2.142472 2.720989 2.424199 3.657847 3.254196 13 H 2.062229 2.920503 3.133464 3.921849 2.927125 14 Cl 3.204000 3.610785 3.616050 3.537673 4.696174 6 7 8 9 10 6 C 0.000000 7 H 1.091101 0.000000 8 H 1.106449 1.763787 0.000000 9 H 1.090622 1.804870 1.769310 0.000000 10 C 2.546595 2.720821 2.922226 3.464431 0.000000 11 H 2.704676 2.424157 3.135931 3.687744 1.090604 12 H 3.449273 3.657083 3.922848 4.226157 1.091133 13 H 2.971421 3.254963 2.931026 3.949994 1.106566 14 Cl 3.613787 3.545334 4.698994 3.616141 3.616076 11 12 13 14 11 H 0.000000 12 H 1.804764 0.000000 13 H 1.769572 1.764113 0.000000 14 Cl 3.625049 3.541334 4.700921 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4461751 1.7029139 1.7027519 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1935627043 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192295 -0.344007 0.117107 2 C 2 1.9255 1.100 -0.029823 -0.058859 1.553574 3 H 3 1.4430 1.100 1.011888 -0.082854 1.875668 4 H 4 1.4430 1.100 -0.522943 0.866921 1.854072 5 H 5 1.4430 1.100 -0.553426 -0.882804 2.074244 6 C 6 1.9255 1.100 -1.452285 0.013394 -0.557871 7 H 7 1.4430 1.100 -1.331631 0.122248 -1.636804 8 H 8 1.4430 1.100 -2.122963 -0.851887 -0.397531 9 H 9 1.4430 1.100 -1.937452 0.885239 -0.117468 10 C 10 1.9255 1.100 0.770053 -1.230128 -0.561223 11 H 11 1.4430 1.100 0.738727 -1.138719 -1.647538 12 H 12 1.4430 1.100 1.784828 -1.115130 -0.177065 13 H 13 1.4430 1.100 0.447276 -2.257874 -0.308159 14 Cl 14 1.9735 1.100 1.303885 2.338753 -0.793860 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000617 0.000395 0.000870 Rot= 1.000000 -0.000377 0.000005 -0.000333 Ang= -0.06 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 825 107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 733 540. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257186 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004668138 0.008375192 -0.002824830 2 6 -0.000009437 -0.000015947 0.000009396 3 1 0.000004173 -0.000009370 -0.000002366 4 1 0.000011166 -0.000002960 0.000001726 5 1 0.000001873 -0.000009207 -0.000000538 6 6 -0.000020157 0.000013818 0.000018397 7 1 0.000006487 0.000015129 0.000000441 8 1 0.000001694 0.000010079 -0.000013937 9 1 0.000010966 0.000011282 0.000000397 10 6 -0.000021328 -0.000046021 -0.000002133 11 1 -0.000003983 0.000003606 -0.000002039 12 1 -0.000004362 -0.000007435 -0.000006367 13 1 -0.000006779 0.000002261 -0.000006725 14 17 -0.004638454 -0.008340424 0.002828578 ------------------------------------------------------------------- Cartesian Forces: Max 0.008375192 RMS 0.002176712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009953827 RMS 0.001244241 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 48 out of 51 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= -2.85D-07 DEPred=-2.56D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.15D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00013 0.00171 0.00466 0.02114 0.02895 Eigenvalues --- 0.05019 0.05103 0.05267 0.05519 0.05666 Eigenvalues --- 0.06326 0.08726 0.15804 0.15948 0.15995 Eigenvalues --- 0.16002 0.16006 0.16030 0.16101 0.16198 Eigenvalues --- 0.16678 0.23989 0.24425 0.29779 0.30122 Eigenvalues --- 0.32469 0.34017 0.34054 0.34258 0.34291 Eigenvalues --- 0.34353 0.34367 0.34383 0.34390 0.34602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.59276239D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.22463 -0.22463 0.00000 Iteration 1 RMS(Cart)= 0.00167379 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78447 0.00000 0.00000 -0.00000 -0.00000 2.78447 R2 2.78432 0.00001 0.00001 0.00001 0.00001 2.78433 R3 2.78467 0.00001 -0.00003 0.00003 0.00000 2.78467 R4 6.05468 -0.00995 -0.00000 0.00000 0.00000 6.05468 R5 2.06100 0.00000 -0.00003 0.00001 -0.00002 2.06098 R6 2.06191 -0.00000 0.00003 -0.00001 0.00003 2.06194 R7 2.09081 0.00000 -0.00001 0.00000 -0.00000 2.09081 R8 2.06188 0.00000 0.00002 0.00001 0.00003 2.06191 R9 2.09089 -0.00000 -0.00001 -0.00001 -0.00002 2.09087 R10 2.06098 -0.00000 -0.00001 -0.00001 -0.00002 2.06096 R11 2.06094 -0.00000 -0.00001 -0.00000 -0.00001 2.06093 R12 2.06194 0.00000 0.00002 0.00000 0.00003 2.06197 R13 2.09111 -0.00001 0.00001 -0.00002 -0.00001 2.09109 A1 2.08743 0.00001 -0.00004 0.00003 -0.00001 2.08742 A2 2.08647 -0.00001 0.00003 -0.00003 0.00000 2.08647 A3 1.63449 0.00001 -0.00031 0.00017 -0.00014 1.63435 A4 2.08686 -0.00001 0.00002 -0.00003 -0.00001 2.08685 A5 1.63682 -0.00001 -0.00006 -0.00009 -0.00014 1.63668 A6 1.63851 0.00001 0.00032 0.00005 0.00037 1.63888 A7 1.97031 -0.00000 0.00019 -0.00004 0.00015 1.97046 A8 1.96367 -0.00000 -0.00024 0.00001 -0.00023 1.96345 A9 1.83638 -0.00000 0.00008 -0.00000 0.00007 1.83646 A10 1.94873 0.00000 -0.00001 -0.00002 -0.00002 1.94871 A11 1.87198 0.00000 0.00028 -0.00002 0.00025 1.87224 A12 1.86333 0.00000 -0.00029 0.00007 -0.00022 1.86310 A13 1.96344 -0.00001 -0.00014 -0.00008 -0.00022 1.96322 A14 1.83617 0.00000 0.00005 0.00003 0.00008 1.83625 A15 1.97071 0.00000 0.00011 0.00002 0.00013 1.97084 A16 1.86330 -0.00000 -0.00013 -0.00003 -0.00017 1.86313 A17 1.94846 0.00000 -0.00002 -0.00002 -0.00004 1.94841 A18 1.87234 0.00000 0.00015 0.00009 0.00024 1.87258 A19 1.97073 -0.00000 0.00016 -0.00002 0.00015 1.97088 A20 1.96267 -0.00000 -0.00017 -0.00003 -0.00020 1.96247 A21 1.83665 0.00001 -0.00000 0.00005 0.00005 1.83670 A22 1.94826 -0.00000 0.00003 -0.00004 -0.00001 1.94825 A23 1.87262 0.00000 0.00014 0.00005 0.00018 1.87280 A24 1.86361 -0.00000 -0.00016 -0.00000 -0.00016 1.86345 D1 -2.84182 0.00000 -0.00259 0.00043 -0.00216 -2.84398 D2 -0.61679 -0.00000 -0.00264 0.00039 -0.00225 -0.61904 D3 1.40541 0.00000 -0.00307 0.00048 -0.00259 1.40282 D4 0.52662 0.00001 -0.00264 0.00058 -0.00207 0.52455 D5 2.75165 0.00001 -0.00269 0.00054 -0.00216 2.74949 D6 -1.50933 0.00001 -0.00312 0.00062 -0.00250 -1.51183 D7 -1.15852 -0.00000 -0.00284 0.00043 -0.00241 -1.16093 D8 1.06652 -0.00001 -0.00289 0.00039 -0.00250 1.06401 D9 3.08872 -0.00000 -0.00332 0.00048 -0.00284 3.08588 D10 2.75325 0.00000 -0.00169 -0.00060 -0.00229 2.75096 D11 -1.50801 -0.00000 -0.00190 -0.00066 -0.00256 -1.51057 D12 0.52845 0.00001 -0.00163 -0.00052 -0.00216 0.52629 D13 -0.61524 -0.00001 -0.00164 -0.00075 -0.00238 -0.61762 D14 1.40669 -0.00001 -0.00184 -0.00081 -0.00265 1.40404 D15 -2.84004 -0.00000 -0.00158 -0.00067 -0.00225 -2.84229 D16 1.07130 -0.00001 -0.00129 -0.00075 -0.00204 1.06925 D17 3.09322 -0.00001 -0.00150 -0.00081 -0.00231 3.09091 D18 -1.15350 -0.00000 -0.00124 -0.00067 -0.00191 -1.15541 D19 -2.84360 -0.00000 -0.00184 -0.00021 -0.00205 -2.84565 D20 -0.61971 -0.00001 -0.00181 -0.00030 -0.00210 -0.62181 D21 1.40249 -0.00001 -0.00209 -0.00029 -0.00237 1.40012 D22 0.52476 0.00000 -0.00189 -0.00007 -0.00196 0.52281 D23 2.74866 -0.00001 -0.00185 -0.00016 -0.00201 2.74664 D24 -1.51233 -0.00000 -0.00213 -0.00015 -0.00228 -1.51461 D25 -1.16079 0.00001 -0.00201 0.00001 -0.00200 -1.16279 D26 1.06310 0.00001 -0.00197 -0.00008 -0.00206 1.06104 D27 3.08530 0.00001 -0.00225 -0.00007 -0.00232 3.08297 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004195 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-3.010742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192237 -0.344048 0.117085 2 6 0 -0.029639 -0.058904 1.553538 3 1 0 1.011850 -0.085028 1.876143 4 1 0 -0.520871 0.868103 1.853398 5 1 0 -0.555559 -0.881317 2.074292 6 6 0 -1.452272 0.013418 -0.557791 7 1 0 -1.330982 0.124457 -1.636445 8 1 0 -2.122119 -0.852918 -0.399750 9 1 0 -1.938553 0.883974 -0.116092 10 6 0 0.769947 -1.230311 -0.561294 11 1 0 0.737260 -1.140505 -1.647696 12 1 0 1.785080 -1.113789 -0.178500 13 1 0 0.448568 -2.257980 -0.306176 14 17 0 1.303366 2.339142 -0.793564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473480 0.000000 3 H 2.147371 1.090622 0.000000 4 H 2.142918 1.091131 1.805051 0.000000 5 H 2.061873 1.106408 1.769211 1.763651 0.000000 6 C 1.473406 2.546924 3.464913 2.722467 2.921045 7 H 2.142686 3.450088 4.227413 3.659002 3.922044 8 H 2.061677 2.970566 3.948557 3.256161 2.928447 9 H 2.147563 2.705667 3.689559 2.426719 3.134757 10 C 1.473586 2.546379 2.703940 3.449680 2.970703 11 H 2.147733 3.464952 3.688749 4.227891 3.948639 12 H 2.142348 2.721386 2.424416 3.657037 3.256948 13 H 2.062260 2.919444 3.130738 3.921220 2.927474 14 Cl 3.204000 3.610597 3.617861 3.535280 4.695908 6 7 8 9 10 6 C 0.000000 7 H 1.091117 0.000000 8 H 1.106440 1.763682 0.000000 9 H 1.090612 1.804849 1.769450 0.000000 10 C 2.546592 2.721259 2.921056 3.464733 0.000000 11 H 2.704345 2.424434 3.133069 3.688401 1.090598 12 H 3.448899 3.656324 3.922144 4.226156 1.091148 13 H 2.972499 3.257671 2.931107 3.950487 1.106559 14 Cl 3.613602 3.543313 4.698753 3.617529 3.616556 11 12 13 14 11 H 0.000000 12 H 1.804765 0.000000 13 H 1.769680 1.764012 0.000000 14 Cl 3.627390 3.540210 4.701250 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4461796 1.7028939 1.7027329 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1932681653 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192237 -0.344048 0.117085 2 C 2 1.9255 1.100 -0.029639 -0.058904 1.553538 3 H 3 1.4430 1.100 1.011850 -0.085028 1.876143 4 H 4 1.4430 1.100 -0.520871 0.868103 1.853398 5 H 5 1.4430 1.100 -0.555559 -0.881317 2.074292 6 C 6 1.9255 1.100 -1.452272 0.013418 -0.557791 7 H 7 1.4430 1.100 -1.330982 0.124457 -1.636445 8 H 8 1.4430 1.100 -2.122119 -0.852918 -0.399750 9 H 9 1.4430 1.100 -1.938553 0.883974 -0.116092 10 C 10 1.9255 1.100 0.769947 -1.230311 -0.561294 11 H 11 1.4430 1.100 0.737260 -1.140505 -1.647696 12 H 12 1.4430 1.100 1.785080 -1.113789 -0.178500 13 H 13 1.4430 1.100 0.448568 -2.257980 -0.306176 14 Cl 14 1.9735 1.100 1.303366 2.339142 -0.793564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000157 0.000094 0.000101 Rot= 1.000000 -0.000045 -0.000017 -0.000061 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1209 1109. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1229 1133. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257239 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004648166 0.008352170 -0.002817412 2 6 -0.000010198 -0.000007190 0.000007887 3 1 0.000005454 -0.000011178 -0.000001068 4 1 0.000012606 -0.000003537 0.000002975 5 1 0.000005392 -0.000009415 -0.000004139 6 6 -0.000012007 0.000024997 0.000018825 7 1 0.000004640 0.000013647 0.000000043 8 1 0.000003173 0.000007994 -0.000011708 9 1 0.000009701 0.000010951 0.000000059 10 6 -0.000016467 -0.000033872 -0.000008583 11 1 -0.000004021 0.000003752 -0.000002058 12 1 -0.000004221 -0.000008555 -0.000006199 13 1 -0.000007612 0.000003441 -0.000003222 14 17 -0.004634607 -0.008343204 0.002824599 ------------------------------------------------------------------- Cartesian Forces: Max 0.008352170 RMS 0.002173286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009953231 RMS 0.001244165 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 48 out of 51 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= -5.26D-08 DEPred=-3.01D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.19D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00007 0.00171 0.00272 0.02180 0.03105 Eigenvalues --- 0.04975 0.05098 0.05148 0.05555 0.05675 Eigenvalues --- 0.06226 0.08031 0.15802 0.15925 0.15956 Eigenvalues --- 0.16002 0.16009 0.16041 0.16053 0.16186 Eigenvalues --- 0.17383 0.24106 0.24201 0.29807 0.30151 Eigenvalues --- 0.32236 0.34004 0.34062 0.34257 0.34284 Eigenvalues --- 0.34352 0.34364 0.34381 0.34385 0.34742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.75D-05 Eigenvector: D9 D6 D3 D8 D27 1 0.23727 0.22320 0.21892 0.20866 0.20668 D24 D11 D7 D21 D14 1 0.20657 0.20633 0.20423 0.20244 0.20204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.81701231D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.85161 -2.00000 0.14839 0.00000 Iteration 1 RMS(Cart)= 0.00535249 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78447 0.00000 -0.00000 -0.00001 -0.00002 2.78445 R2 2.78433 0.00000 0.00002 0.00000 0.00002 2.78436 R3 2.78467 0.00001 0.00002 0.00002 0.00004 2.78472 R4 6.05468 -0.00995 0.00000 0.00000 0.00000 6.05468 R5 2.06098 0.00000 -0.00002 -0.00003 -0.00005 2.06093 R6 2.06194 -0.00000 0.00003 0.00004 0.00007 2.06201 R7 2.09081 0.00000 0.00000 -0.00001 -0.00001 2.09080 R8 2.06191 0.00000 0.00004 0.00007 0.00011 2.06202 R9 2.09087 -0.00000 -0.00003 -0.00002 -0.00004 2.09082 R10 2.06096 -0.00000 -0.00003 -0.00005 -0.00008 2.06088 R11 2.06093 -0.00000 -0.00001 -0.00003 -0.00005 2.06088 R12 2.06197 0.00000 0.00004 0.00006 0.00010 2.06207 R13 2.09109 -0.00001 -0.00003 -0.00004 -0.00006 2.09103 A1 2.08742 0.00001 0.00001 0.00006 0.00007 2.08749 A2 2.08647 -0.00001 -0.00002 -0.00002 -0.00003 2.08644 A3 1.63435 0.00001 -0.00006 -0.00013 -0.00019 1.63416 A4 2.08685 -0.00000 -0.00004 -0.00001 -0.00005 2.08680 A5 1.63668 -0.00001 -0.00023 -0.00044 -0.00067 1.63601 A6 1.63888 0.00000 0.00047 0.00043 0.00090 1.63978 A7 1.97046 -0.00000 0.00016 0.00028 0.00043 1.97090 A8 1.96345 0.00000 -0.00026 -0.00032 -0.00058 1.96286 A9 1.83646 -0.00001 0.00008 0.00005 0.00014 1.83659 A10 1.94871 -0.00000 -0.00004 -0.00000 -0.00004 1.94867 A11 1.87224 -0.00000 0.00029 0.00035 0.00064 1.87287 A12 1.86310 0.00001 -0.00022 -0.00035 -0.00057 1.86253 A13 1.96322 -0.00001 -0.00032 -0.00047 -0.00079 1.96243 A14 1.83625 -0.00000 0.00011 0.00010 0.00021 1.83646 A15 1.97084 0.00001 0.00017 0.00035 0.00053 1.97137 A16 1.86313 -0.00000 -0.00022 -0.00043 -0.00065 1.86248 A17 1.94841 -0.00000 -0.00006 -0.00006 -0.00013 1.94829 A18 1.87258 0.00001 0.00034 0.00053 0.00087 1.87345 A19 1.97088 -0.00000 0.00017 0.00031 0.00047 1.97135 A20 1.96247 -0.00000 -0.00025 -0.00041 -0.00067 1.96181 A21 1.83670 0.00000 0.00009 0.00010 0.00019 1.83689 A22 1.94825 -0.00000 -0.00004 -0.00003 -0.00007 1.94818 A23 1.87280 0.00000 0.00025 0.00042 0.00067 1.87347 A24 1.86345 -0.00000 -0.00020 -0.00038 -0.00057 1.86288 D1 -2.84398 0.00000 -0.00229 -0.00355 -0.00584 -2.84982 D2 -0.61904 0.00000 -0.00242 -0.00360 -0.00602 -0.62506 D3 1.40282 0.00001 -0.00277 -0.00415 -0.00692 1.39591 D4 0.52455 0.00000 -0.00208 -0.00371 -0.00579 0.51876 D5 2.74949 0.00000 -0.00222 -0.00375 -0.00597 2.74352 D6 -1.51183 0.00001 -0.00256 -0.00430 -0.00686 -1.51869 D7 -1.16093 -0.00000 -0.00259 -0.00413 -0.00672 -1.16765 D8 1.06401 -0.00000 -0.00272 -0.00418 -0.00690 1.05711 D9 3.08588 0.00000 -0.00307 -0.00473 -0.00779 3.07809 D10 2.75096 0.00000 -0.00313 -0.00499 -0.00812 2.74284 D11 -1.51057 -0.00000 -0.00349 -0.00568 -0.00917 -1.51974 D12 0.52629 0.00000 -0.00292 -0.00481 -0.00772 0.51857 D13 -0.61762 -0.00000 -0.00334 -0.00484 -0.00818 -0.62580 D14 1.40404 -0.00001 -0.00369 -0.00553 -0.00922 1.39481 D15 -2.84229 0.00000 -0.00312 -0.00466 -0.00778 -2.85007 D16 1.06925 -0.00001 -0.00293 -0.00460 -0.00753 1.06173 D17 3.09091 -0.00001 -0.00329 -0.00529 -0.00858 3.08234 D18 -1.15541 -0.00000 -0.00272 -0.00441 -0.00713 -1.16254 D19 -2.84565 -0.00000 -0.00258 -0.00408 -0.00666 -2.85231 D20 -0.62181 -0.00001 -0.00271 -0.00421 -0.00692 -0.62873 D21 1.40012 -0.00001 -0.00301 -0.00481 -0.00782 1.39229 D22 0.52281 -0.00000 -0.00238 -0.00424 -0.00662 0.51619 D23 2.74664 -0.00001 -0.00250 -0.00438 -0.00688 2.73976 D24 -1.51461 -0.00001 -0.00281 -0.00497 -0.00778 -1.52240 D25 -1.16279 0.00001 -0.00238 -0.00398 -0.00636 -1.16915 D26 1.06104 0.00001 -0.00251 -0.00411 -0.00662 1.05442 D27 3.08297 0.00001 -0.00281 -0.00471 -0.00752 3.07545 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015090 0.001800 NO RMS Displacement 0.005353 0.001200 NO Predicted change in Energy=-1.108342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192192 -0.344181 0.117144 2 6 0 -0.029125 -0.059044 1.553535 3 1 0 1.011739 -0.091206 1.877518 4 1 0 -0.515001 0.871374 1.851695 5 1 0 -0.561450 -0.877181 2.074503 6 6 0 -1.452214 0.013747 -0.557539 7 1 0 -1.328528 0.132423 -1.635166 8 1 0 -2.119233 -0.856197 -0.407736 9 1 0 -1.942375 0.879798 -0.111396 10 6 0 0.769453 -1.230954 -0.561382 11 1 0 0.732337 -1.146394 -1.648038 12 1 0 1.785741 -1.109414 -0.183087 13 1 0 0.452735 -2.258331 -0.299499 14 17 0 1.301953 2.339853 -0.793406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473470 0.000000 3 H 2.147641 1.090595 0.000000 4 H 2.142533 1.091170 1.805038 0.000000 5 H 2.061964 1.106402 1.769600 1.763305 0.000000 6 C 1.473419 2.546981 3.465773 2.723656 2.918023 7 H 2.142195 3.448611 4.226796 3.655964 3.920377 8 H 2.061830 2.974993 3.951022 3.265438 2.930638 9 H 2.147904 2.704430 3.691262 2.427178 3.126033 10 C 1.473609 2.546365 2.702953 3.448557 2.973945 11 H 2.148061 3.465866 3.690668 4.227928 3.950149 12 H 2.141947 2.722659 2.425266 3.654760 3.264958 13 H 2.062399 2.915954 3.122229 3.919081 2.927803 14 Cl 3.204000 3.610348 3.623273 3.529067 4.695368 6 7 8 9 10 6 C 0.000000 7 H 1.091175 0.000000 8 H 1.106417 1.763284 0.000000 9 H 1.090571 1.804786 1.769964 0.000000 10 C 2.546586 2.722744 2.916943 3.465800 0.000000 11 H 2.703217 2.425429 3.123142 3.690638 1.090573 12 H 3.447616 3.653677 3.919617 4.226221 1.091201 13 H 2.976198 3.266896 2.931333 3.952187 1.106524 14 Cl 3.612733 3.535639 4.697658 3.622508 3.617742 11 12 13 14 11 H 0.000000 12 H 1.804745 0.000000 13 H 1.770068 1.763652 0.000000 14 Cl 3.634388 3.536097 4.701959 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4461463 1.7029151 1.7027259 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1938636751 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192192 -0.344181 0.117144 2 C 2 1.9255 1.100 -0.029125 -0.059044 1.553535 3 H 3 1.4430 1.100 1.011739 -0.091206 1.877518 4 H 4 1.4430 1.100 -0.515001 0.871374 1.851695 5 H 5 1.4430 1.100 -0.561450 -0.877181 2.074503 6 C 6 1.9255 1.100 -1.452214 0.013747 -0.557539 7 H 7 1.4430 1.100 -1.328528 0.132423 -1.635166 8 H 8 1.4430 1.100 -2.119233 -0.856197 -0.407736 9 H 9 1.4430 1.100 -1.942375 0.879798 -0.111396 10 C 10 1.9255 1.100 0.769453 -1.230954 -0.561382 11 H 11 1.4430 1.100 0.732337 -1.146394 -1.648038 12 H 12 1.4430 1.100 1.785741 -1.109414 -0.183087 13 H 13 1.4430 1.100 0.452735 -2.258331 -0.299499 14 Cl 14 1.9735 1.100 1.301953 2.339853 -0.793406 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000519 0.000143 0.000128 Rot= 1.000000 -0.000053 -0.000086 -0.000132 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 526. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1222 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1222. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1215 913. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257401 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004606007 0.008305843 -0.002809772 2 6 -0.000005510 0.000005714 0.000000578 3 1 0.000008024 -0.000014463 0.000000001 4 1 0.000014670 -0.000003709 0.000003808 5 1 0.000007914 -0.000008336 -0.000009392 6 6 0.000011360 0.000037325 0.000016839 7 1 -0.000000592 0.000010285 0.000000868 8 1 0.000002741 0.000005525 -0.000001477 9 1 0.000006928 0.000010862 0.000003063 10 6 -0.000005741 0.000000819 -0.000017503 11 1 -0.000007007 0.000002968 -0.000002697 12 1 -0.000005022 -0.000010237 -0.000005747 13 1 -0.000011270 0.000003387 0.000004106 14 17 -0.004622501 -0.008345983 0.002817323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345983 RMS 0.002166086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009947851 RMS 0.001243499 Search for a local minimum. Step number 6 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.62D-07 DEPred=-1.11D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.80D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00004 0.00171 0.00182 0.02246 0.03623 Eigenvalues --- 0.04903 0.05076 0.05152 0.05572 0.05687 Eigenvalues --- 0.06093 0.07746 0.15801 0.15907 0.15955 Eigenvalues --- 0.16002 0.16010 0.16043 0.16046 0.16192 Eigenvalues --- 0.17532 0.23910 0.24443 0.29825 0.30148 Eigenvalues --- 0.32896 0.34000 0.34063 0.34256 0.34282 Eigenvalues --- 0.34352 0.34362 0.34375 0.34392 0.34924 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.02D-05 Eigenvector: D9 D11 D14 D24 D6 1 0.22114 0.21930 0.21427 0.21182 0.20775 D27 D21 D17 D3 D8 1 0.20736 0.20672 0.20276 0.20266 0.19473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.32145960D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.27151 -0.28068 -0.99082 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00844993 RMS(Int)= 0.00004867 Iteration 2 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78445 -0.00001 -0.00003 -0.00004 -0.00007 2.78439 R2 2.78436 -0.00001 0.00004 -0.00008 -0.00003 2.78432 R3 2.78472 -0.00000 0.00006 -0.00003 0.00002 2.78474 R4 6.05468 -0.00995 0.00000 0.00000 -0.00000 6.05468 R5 2.06093 0.00000 -0.00009 0.00001 -0.00007 2.06085 R6 2.06201 -0.00000 0.00012 -0.00001 0.00011 2.06212 R7 2.09080 -0.00000 -0.00002 -0.00001 -0.00002 2.09077 R8 2.06202 0.00000 0.00017 -0.00000 0.00017 2.06219 R9 2.09082 0.00000 -0.00007 0.00003 -0.00004 2.09078 R10 2.06088 -0.00000 -0.00012 0.00000 -0.00012 2.06076 R11 2.06088 -0.00000 -0.00007 -0.00001 -0.00008 2.06080 R12 2.06207 0.00000 0.00016 0.00000 0.00016 2.06223 R13 2.09103 -0.00000 -0.00010 0.00001 -0.00008 2.09095 A1 2.08749 0.00001 0.00009 0.00002 0.00011 2.08760 A2 2.08644 -0.00001 -0.00004 -0.00000 -0.00004 2.08640 A3 1.63416 0.00002 -0.00038 0.00015 -0.00023 1.63393 A4 2.08680 0.00001 -0.00008 0.00007 -0.00001 2.08679 A5 1.63601 -0.00001 -0.00100 0.00008 -0.00092 1.63509 A6 1.63978 -0.00001 0.00151 -0.00062 0.00089 1.64067 A7 1.97090 0.00000 0.00070 -0.00000 0.00070 1.97160 A8 1.96286 0.00001 -0.00097 0.00008 -0.00089 1.96197 A9 1.83659 -0.00001 0.00024 -0.00008 0.00017 1.83676 A10 1.94867 -0.00000 -0.00007 0.00006 -0.00001 1.94866 A11 1.87287 0.00000 0.00106 -0.00012 0.00094 1.87382 A12 1.86253 0.00001 -0.00094 0.00004 -0.00090 1.86163 A13 1.96243 -0.00000 -0.00122 0.00005 -0.00117 1.96126 A14 1.83646 -0.00001 0.00034 -0.00009 0.00025 1.83671 A15 1.97137 0.00001 0.00080 0.00004 0.00084 1.97221 A16 1.86248 0.00000 -0.00099 -0.00004 -0.00103 1.86145 A17 1.94829 -0.00000 -0.00020 0.00006 -0.00014 1.94815 A18 1.87345 0.00001 0.00134 -0.00005 0.00129 1.87474 A19 1.97135 0.00000 0.00075 0.00002 0.00077 1.97212 A20 1.96181 -0.00000 -0.00104 -0.00005 -0.00109 1.96072 A21 1.83689 -0.00001 0.00029 -0.00002 0.00027 1.83716 A22 1.94818 -0.00000 -0.00010 0.00003 -0.00007 1.94811 A23 1.87347 0.00001 0.00103 0.00008 0.00111 1.87458 A24 1.86288 0.00000 -0.00089 -0.00008 -0.00097 1.86191 D1 -2.84982 -0.00000 -0.00957 0.00017 -0.00940 -2.85923 D2 -0.62506 0.00000 -0.00989 0.00031 -0.00958 -0.63464 D3 1.39591 0.00001 -0.01136 0.00035 -0.01101 1.38490 D4 0.51876 -0.00001 -0.00941 -0.00029 -0.00969 0.50907 D5 2.74352 -0.00000 -0.00973 -0.00014 -0.00987 2.73365 D6 -1.51869 0.00000 -0.01120 -0.00010 -0.01130 -1.52999 D7 -1.16765 0.00000 -0.01093 0.00035 -0.01058 -1.17823 D8 1.05711 0.00000 -0.01125 0.00049 -0.01076 1.04635 D9 3.07809 0.00001 -0.01272 0.00053 -0.01219 3.06590 D10 2.74284 0.00001 -0.01260 0.00016 -0.01244 2.73039 D11 -1.51974 -0.00000 -0.01420 0.00008 -0.01411 -1.53385 D12 0.51857 0.00000 -0.01196 -0.00001 -0.01197 0.50660 D13 -0.62580 0.00001 -0.01276 0.00060 -0.01216 -0.63795 D14 1.39481 0.00000 -0.01436 0.00053 -0.01383 1.38099 D15 -2.85007 0.00001 -0.01212 0.00044 -0.01168 -2.86175 D16 1.06173 -0.00001 -0.01160 -0.00006 -0.01166 1.05007 D17 3.08234 -0.00002 -0.01319 -0.00014 -0.01333 3.06901 D18 -1.16254 -0.00001 -0.01095 -0.00023 -0.01118 -1.17372 D19 -2.85231 -0.00000 -0.01049 -0.00019 -0.01068 -2.86299 D20 -0.62873 -0.00000 -0.01088 -0.00016 -0.01105 -0.63978 D21 1.39229 -0.00001 -0.01230 -0.00029 -0.01259 1.37971 D22 0.51619 -0.00001 -0.01035 -0.00063 -0.01099 0.50520 D23 2.73976 -0.00001 -0.01074 -0.00061 -0.01135 2.72841 D24 -1.52240 -0.00001 -0.01216 -0.00074 -0.01289 -1.53529 D25 -1.16915 0.00001 -0.01007 -0.00037 -0.01044 -1.17959 D26 1.05442 0.00001 -0.01045 -0.00035 -0.01081 1.04362 D27 3.07545 0.00000 -0.01187 -0.00048 -0.01235 3.06310 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.023147 0.001800 NO RMS Displacement 0.008450 0.001200 NO Predicted change in Energy=-1.159744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192260 -0.344489 0.117265 2 6 0 -0.028460 -0.059378 1.553540 3 1 0 1.011314 -0.101290 1.879774 4 1 0 -0.505709 0.876410 1.849032 5 1 0 -0.570976 -0.870607 2.074772 6 6 0 -1.452201 0.014237 -0.557106 7 1 0 -1.324921 0.144615 -1.633050 8 1 0 -2.114826 -0.861110 -0.419985 9 1 0 -1.948324 0.873262 -0.104173 10 6 0 0.768749 -1.231719 -0.561590 11 1 0 0.724470 -1.155561 -1.648556 12 1 0 1.786786 -1.101876 -0.190587 13 1 0 0.459913 -2.258634 -0.288889 14 17 0 1.300284 2.340432 -0.793300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473433 0.000000 3 H 2.148064 1.090557 0.000000 4 H 2.141929 1.091229 1.805048 0.000000 5 H 2.062052 1.106390 1.770174 1.762749 0.000000 6 C 1.473401 2.547015 3.467079 2.725562 2.913123 7 H 2.141435 3.446271 4.225920 3.651237 3.917531 8 H 2.061988 2.981694 3.954614 3.279736 2.933832 9 H 2.148421 2.702538 3.693949 2.428201 3.112229 10 C 1.473621 2.546311 2.701290 3.446672 2.979206 11 H 2.148570 3.467267 3.693627 4.227927 3.952537 12 H 2.141269 2.724683 2.426711 3.650917 3.277862 13 H 2.062582 2.910289 3.108260 3.915563 2.928522 14 Cl 3.204000 3.610029 3.631919 3.519502 4.694489 6 7 8 9 10 6 C 0.000000 7 H 1.091263 0.000000 8 H 1.106393 1.762657 0.000000 9 H 1.090509 1.804722 1.770736 0.000000 10 C 2.546576 2.725027 2.910740 3.467371 0.000000 11 H 2.701405 2.427077 3.107683 3.693923 1.090530 12 H 3.445444 3.649268 3.915759 4.226072 1.091285 13 H 2.982292 3.281464 2.932498 3.955060 1.106481 14 Cl 3.611530 3.523988 4.695978 3.630556 3.618907 11 12 13 14 11 H 0.000000 12 H 1.804735 0.000000 13 H 1.770721 1.763050 0.000000 14 Cl 3.644858 3.528376 4.702347 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4461743 1.7030612 1.7028349 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.1990470111 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192260 -0.344489 0.117265 2 C 2 1.9255 1.100 -0.028460 -0.059378 1.553540 3 H 3 1.4430 1.100 1.011314 -0.101290 1.879774 4 H 4 1.4430 1.100 -0.505709 0.876410 1.849032 5 H 5 1.4430 1.100 -0.570976 -0.870607 2.074772 6 C 6 1.9255 1.100 -1.452201 0.014237 -0.557106 7 H 7 1.4430 1.100 -1.324921 0.144615 -1.633050 8 H 8 1.4430 1.100 -2.114826 -0.861110 -0.419985 9 H 9 1.4430 1.100 -1.948324 0.873262 -0.104173 10 C 10 1.9255 1.100 0.768749 -1.231719 -0.561590 11 H 11 1.4430 1.100 0.724470 -1.155561 -1.648556 12 H 12 1.4430 1.100 1.786786 -1.101876 -0.190587 13 H 13 1.4430 1.100 0.459913 -2.258634 -0.288889 14 Cl 14 1.9735 1.100 1.300284 2.340432 -0.793300 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.89D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000687 -0.000006 0.000147 Rot= 1.000000 -0.000060 -0.000123 -0.000134 Ang= -0.02 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1230. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 833 92. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1230. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 691 492. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257615 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004574721 0.008276179 -0.002812370 2 6 0.000001951 0.000000830 0.000004215 3 1 0.000011156 -0.000010831 -0.000003084 4 1 0.000018253 0.000000214 0.000000660 5 1 0.000006569 -0.000005353 -0.000010942 6 6 0.000022968 0.000027685 0.000015625 7 1 -0.000004653 0.000010483 0.000003346 8 1 0.000001019 0.000008399 0.000007391 9 1 0.000003943 0.000012681 0.000008813 10 6 -0.000003078 0.000021500 -0.000020455 11 1 -0.000010793 0.000002989 -0.000004202 12 1 -0.000005480 -0.000010332 -0.000006014 13 1 -0.000013322 0.000003894 0.000011300 14 17 -0.004603255 -0.008338338 0.002805716 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338338 RMS 0.002159844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009929190 RMS 0.001241185 Search for a local minimum. Step number 7 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.14D-07 DEPred=-1.16D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.01D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- -0.00002 0.00092 0.00176 0.02267 0.03975 Eigenvalues --- 0.04695 0.05078 0.05153 0.05555 0.05586 Eigenvalues --- 0.06067 0.07511 0.15799 0.15881 0.15940 Eigenvalues --- 0.15975 0.16011 0.16018 0.16047 0.16189 Eigenvalues --- 0.17432 0.23753 0.24714 0.29867 0.30081 Eigenvalues --- 0.33397 0.33999 0.34042 0.34250 0.34279 Eigenvalues --- 0.34332 0.34358 0.34366 0.34396 0.35176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is -2.45D-05 should be greater than 0.000000 Eigenvector: D9 D11 D6 D24 D14 1 0.22197 0.21567 0.21390 0.21075 0.20991 D3 D27 D21 D17 D8 1 0.20802 0.20759 0.20502 0.20209 0.19492 Use linear search instead of GDIIS. RFO step: Lambda=-1.00169873D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= -2.48D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.48D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.84D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08429865 RMS(Int)= 0.00481558 Iteration 2 RMS(Cart)= 0.00490548 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00002576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78439 -0.00001 0.00000 -0.00057 -0.00057 2.78382 R2 2.78432 -0.00002 0.00000 -0.00040 -0.00040 2.78392 R3 2.78474 -0.00002 0.00000 -0.00054 -0.00054 2.78420 R4 6.05468 -0.00993 0.00000 0.00000 -0.00000 6.05468 R5 2.06085 0.00000 0.00000 -0.00093 -0.00093 2.05993 R6 2.06212 -0.00000 0.00000 0.00137 0.00137 2.06349 R7 2.09077 -0.00000 0.00000 -0.00023 -0.00023 2.09054 R8 2.06219 0.00000 0.00000 0.00146 0.00146 2.06365 R9 2.09078 0.00000 0.00000 -0.00051 -0.00051 2.09027 R10 2.06076 0.00000 0.00000 -0.00084 -0.00084 2.05993 R11 2.06080 0.00000 0.00000 -0.00076 -0.00076 2.06004 R12 2.06223 0.00000 0.00000 0.00153 0.00153 2.06376 R13 2.09095 -0.00000 0.00000 -0.00053 -0.00053 2.09042 A1 2.08760 -0.00000 0.00000 -0.00005 -0.00005 2.08756 A2 2.08640 -0.00001 0.00000 0.00010 0.00010 2.08649 A3 1.63393 0.00002 0.00000 -0.00457 -0.00457 1.62936 A4 2.08679 0.00002 0.00000 0.00064 0.00064 2.08743 A5 1.63509 -0.00000 0.00000 -0.00494 -0.00495 1.63015 A6 1.64067 -0.00002 0.00000 0.00646 0.00646 1.64713 A7 1.97160 0.00000 0.00000 0.00765 0.00762 1.97922 A8 1.96197 0.00000 0.00000 -0.01054 -0.01054 1.95143 A9 1.83676 -0.00002 0.00000 0.00267 0.00261 1.83937 A10 1.94866 -0.00000 0.00000 -0.00041 -0.00040 1.94827 A11 1.87382 0.00000 0.00000 0.01137 0.01129 1.88511 A12 1.86163 0.00001 0.00000 -0.01051 -0.01055 1.85109 A13 1.96126 0.00000 0.00000 -0.01028 -0.01028 1.95098 A14 1.83671 -0.00001 0.00000 0.00264 0.00259 1.83929 A15 1.97221 0.00000 0.00000 0.00735 0.00732 1.97953 A16 1.86145 0.00000 0.00000 -0.00911 -0.00914 1.85230 A17 1.94815 -0.00000 0.00000 -0.00124 -0.00123 1.94692 A18 1.87474 0.00000 0.00000 0.01098 0.01091 1.88565 A19 1.97212 0.00000 0.00000 0.00781 0.00778 1.97991 A20 1.96072 -0.00000 0.00000 -0.01070 -0.01071 1.95001 A21 1.83716 -0.00001 0.00000 0.00201 0.00195 1.83910 A22 1.94811 0.00000 0.00000 -0.00013 -0.00011 1.94800 A23 1.87458 0.00001 0.00000 0.01080 0.01073 1.88531 A24 1.86191 0.00000 0.00000 -0.00961 -0.00966 1.85225 D1 -2.85923 -0.00000 0.00000 -0.10552 -0.10549 -2.96472 D2 -0.63464 0.00000 0.00000 -0.10858 -0.10860 -0.74324 D3 1.38490 0.00000 0.00000 -0.12481 -0.12482 1.26008 D4 0.50907 -0.00001 0.00000 -0.10904 -0.10902 0.40005 D5 2.73365 -0.00001 0.00000 -0.11211 -0.11213 2.62153 D6 -1.52999 -0.00001 0.00000 -0.12834 -0.12835 -1.65834 D7 -1.17823 0.00001 0.00000 -0.11388 -0.11386 -1.29209 D8 1.04635 0.00001 0.00000 -0.11695 -0.11697 0.92939 D9 3.06590 0.00001 0.00000 -0.13318 -0.13319 2.93271 D10 2.73039 0.00001 0.00000 -0.11497 -0.11498 2.61541 D11 -1.53385 0.00000 0.00000 -0.12940 -0.12941 -1.66327 D12 0.50660 0.00000 0.00000 -0.11072 -0.11070 0.39590 D13 -0.63795 0.00001 0.00000 -0.11151 -0.11152 -0.74947 D14 1.38099 0.00001 0.00000 -0.12595 -0.12596 1.25503 D15 -2.86175 0.00001 0.00000 -0.10727 -0.10724 -2.96899 D16 1.05007 -0.00001 0.00000 -0.10681 -0.10683 0.94324 D17 3.06901 -0.00002 0.00000 -0.12125 -0.12126 2.94774 D18 -1.17372 -0.00002 0.00000 -0.10257 -0.10255 -1.27627 D19 -2.86299 0.00000 0.00000 -0.10470 -0.10467 -2.96766 D20 -0.63978 0.00000 0.00000 -0.10738 -0.10740 -0.74718 D21 1.37971 -0.00001 0.00000 -0.12301 -0.12302 1.25669 D22 0.50520 -0.00001 0.00000 -0.10813 -0.10811 0.39709 D23 2.72841 -0.00001 0.00000 -0.11082 -0.11084 2.61758 D24 -1.53529 -0.00001 0.00000 -0.12645 -0.12646 -1.66175 D25 -1.17959 0.00001 0.00000 -0.10624 -0.10621 -1.28580 D26 1.04362 0.00001 0.00000 -0.10892 -0.10894 0.93468 D27 3.06310 -0.00000 0.00000 -0.12455 -0.12456 2.93854 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.214127 0.001800 NO RMS Displacement 0.084251 0.001200 NO Predicted change in Energy=-6.909470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193118 -0.349132 0.117643 2 6 0 -0.022768 -0.064102 1.552863 3 1 0 0.998400 -0.210402 1.905083 4 1 0 -0.402076 0.924974 1.817842 5 1 0 -0.672342 -0.791133 2.075653 6 6 0 -1.453737 0.014948 -0.552113 7 1 0 -1.298167 0.254364 -1.606164 8 1 0 -2.071573 -0.902346 -0.533296 9 1 0 -2.004644 0.803578 -0.039463 10 6 0 0.763681 -1.237311 -0.565289 11 1 0 0.650733 -1.244648 -1.649523 12 1 0 1.793510 -1.025941 -0.269569 13 1 0 0.538962 -2.253696 -0.190932 14 17 0 1.286982 2.345139 -0.785588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473132 0.000000 3 H 2.152650 1.090067 0.000000 4 H 2.134874 1.091953 1.804999 0.000000 5 H 2.063692 1.106268 1.776998 1.756284 0.000000 6 C 1.473189 2.546536 3.478731 2.747877 2.857534 7 H 2.134678 3.421624 4.221265 3.602293 3.878208 8 H 2.063579 3.041762 3.981107 3.413820 2.962571 9 H 2.152916 2.686299 3.718560 2.456124 2.965105 10 C 1.473337 2.545876 2.685586 3.422540 3.039048 11 H 2.153348 3.478874 3.718300 4.223539 3.979088 12 H 2.134173 2.746863 2.454875 3.603325 3.411104 13 H 2.063619 2.854940 2.963007 3.876167 2.956985 14 Cl 3.204000 3.603920 3.722066 3.412863 4.675666 6 7 8 9 10 6 C 0.000000 7 H 1.092037 0.000000 8 H 1.106121 1.757038 0.000000 9 H 1.090067 1.804244 1.777224 0.000000 10 C 2.546619 2.749496 2.855151 3.479273 0.000000 11 H 2.686947 2.459090 2.962108 3.720020 1.090126 12 H 3.421680 3.603350 3.876041 4.222092 1.092097 13 H 3.041060 3.415888 2.959435 3.979924 1.106201 14 Cl 3.604974 3.424569 4.678643 3.710514 3.627164 11 12 13 14 11 H 0.000000 12 H 1.805006 0.000000 13 H 1.777121 1.757116 0.000000 14 Cl 3.746700 3.447757 4.697066 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4468817 1.7047597 1.7044958 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2783259255 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193118 -0.349132 0.117643 2 C 2 1.9255 1.100 -0.022768 -0.064102 1.552863 3 H 3 1.4430 1.100 0.998400 -0.210402 1.905083 4 H 4 1.4430 1.100 -0.402076 0.924974 1.817842 5 H 5 1.4430 1.100 -0.672342 -0.791133 2.075653 6 C 6 1.9255 1.100 -1.453737 0.014948 -0.552113 7 H 7 1.4430 1.100 -1.298167 0.254364 -1.606164 8 H 8 1.4430 1.100 -2.071573 -0.902346 -0.533296 9 H 9 1.4430 1.100 -2.004644 0.803578 -0.039463 10 C 10 1.9255 1.100 0.763681 -1.237311 -0.565289 11 H 11 1.4430 1.100 0.650733 -1.244648 -1.649523 12 H 12 1.4430 1.100 1.793510 -1.025941 -0.269569 13 H 13 1.4430 1.100 0.538962 -2.253696 -0.190932 14 Cl 14 1.9735 1.100 1.286982 2.345139 -0.785588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.77D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.005610 -0.001901 0.003294 Rot= 0.999998 -0.001229 -0.000769 -0.001170 Ang= -0.21 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1196. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1207 1128. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1196. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1198 1127. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -618.020263036 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004215573 0.007902403 -0.002689366 2 6 -0.000301788 -0.000341662 0.000061055 3 1 0.000145107 0.000148774 -0.000105595 4 1 0.000077931 0.000192288 -0.000148315 5 1 0.000095995 0.000058472 -0.000046400 6 6 -0.000033534 -0.000329874 0.000160029 7 1 0.000107730 0.000034721 -0.000036854 8 1 0.000078951 0.000077908 -0.000037357 9 1 0.000110791 0.000131267 0.000068012 10 6 -0.000253694 -0.000104782 0.000204846 11 1 -0.000025744 0.000179959 -0.000074016 12 1 0.000082418 0.000023438 0.000024639 13 1 0.000043272 0.000086086 -0.000009254 14 17 -0.004343009 -0.008058998 0.002628577 ------------------------------------------------------------------- Cartesian Forces: Max 0.008058998 RMS 0.002063785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009524146 RMS 0.001194885 Search for a local minimum. Step number 8 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00094 0.00185 0.02321 0.04019 Eigenvalues --- 0.04726 0.05117 0.05410 0.05561 0.05627 Eigenvalues --- 0.06076 0.07518 0.15799 0.15882 0.15955 Eigenvalues --- 0.15980 0.16014 0.16030 0.16110 0.16468 Eigenvalues --- 0.17700 0.23816 0.24811 0.29871 0.30100 Eigenvalues --- 0.33458 0.33999 0.34045 0.34252 0.34279 Eigenvalues --- 0.34332 0.34360 0.34366 0.34456 0.35724 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.42115642D-06 EMin= 7.01925587D-05 Quartic linear search produced a step of -0.25316. Iteration 1 RMS(Cart)= 0.00686938 RMS(Int)= 0.00003504 Iteration 2 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78382 -0.00023 0.00014 -0.00100 -0.00086 2.78296 R2 2.78392 -0.00032 0.00010 -0.00080 -0.00070 2.78322 R3 2.78420 -0.00027 0.00014 -0.00040 -0.00026 2.78394 R4 6.05468 -0.00952 0.00000 0.00000 0.00000 6.05468 R5 2.05993 0.00008 0.00023 0.00001 0.00025 2.06018 R6 2.06349 0.00010 -0.00035 0.00045 0.00010 2.06359 R7 2.09054 -0.00010 0.00006 -0.00009 -0.00003 2.09051 R8 2.06365 0.00006 -0.00037 0.00054 0.00017 2.06382 R9 2.09027 -0.00011 0.00013 -0.00037 -0.00024 2.09003 R10 2.05993 0.00007 0.00021 -0.00014 0.00007 2.05999 R11 2.06004 0.00008 0.00019 0.00004 0.00023 2.06027 R12 2.06376 0.00010 -0.00039 0.00047 0.00009 2.06385 R13 2.09042 -0.00011 0.00013 -0.00046 -0.00033 2.09009 A1 2.08756 -0.00002 0.00001 0.00050 0.00051 2.08807 A2 2.08649 0.00007 -0.00002 0.00053 0.00050 2.08699 A3 1.62936 -0.00001 0.00116 0.00019 0.00135 1.63070 A4 2.08743 -0.00003 -0.00016 -0.00035 -0.00051 2.08691 A5 1.63015 0.00003 0.00125 -0.00193 -0.00068 1.62946 A6 1.64713 -0.00009 -0.00163 -0.00126 -0.00290 1.64423 A7 1.97922 -0.00011 -0.00193 0.00058 -0.00135 1.97787 A8 1.95143 -0.00020 0.00267 -0.00299 -0.00032 1.95111 A9 1.83937 0.00008 -0.00066 0.00126 0.00061 1.83998 A10 1.94827 0.00006 0.00010 -0.00044 -0.00035 1.94792 A11 1.88511 0.00008 -0.00286 0.00263 -0.00021 1.88490 A12 1.85109 0.00012 0.00267 -0.00077 0.00191 1.85300 A13 1.95098 -0.00013 0.00260 -0.00377 -0.00116 1.94982 A14 1.83929 0.00007 -0.00065 0.00156 0.00092 1.84021 A15 1.97953 -0.00016 -0.00185 0.00111 -0.00074 1.97879 A16 1.85230 0.00004 0.00231 -0.00233 -0.00000 1.85230 A17 1.94692 0.00010 0.00031 -0.00041 -0.00010 1.94682 A18 1.88565 0.00010 -0.00276 0.00407 0.00132 1.88697 A19 1.97991 -0.00020 -0.00197 0.00004 -0.00193 1.97798 A20 1.95001 -0.00001 0.00271 -0.00228 0.00043 1.95044 A21 1.83910 0.00009 -0.00049 0.00174 0.00126 1.84037 A22 1.94800 0.00005 0.00003 -0.00057 -0.00054 1.94746 A23 1.88531 0.00010 -0.00272 0.00266 -0.00004 1.88527 A24 1.85225 -0.00001 0.00244 -0.00132 0.00113 1.85339 D1 -2.96472 0.00012 0.02671 -0.01467 0.01203 -2.95268 D2 -0.74324 -0.00006 0.02749 -0.01733 0.01017 -0.73307 D3 1.26008 0.00003 0.03160 -0.01898 0.01262 1.27270 D4 0.40005 0.00005 0.02760 -0.01802 0.00957 0.40962 D5 2.62153 -0.00014 0.02839 -0.02068 0.00771 2.62923 D6 -1.65834 -0.00004 0.03249 -0.02234 0.01016 -1.64818 D7 -1.29209 0.00015 0.02882 -0.01674 0.01208 -1.28001 D8 0.92939 -0.00003 0.02961 -0.01940 0.01022 0.93960 D9 2.93271 0.00006 0.03372 -0.02105 0.01267 2.94538 D10 2.61541 -0.00008 0.02911 -0.03412 -0.00500 2.61041 D11 -1.66327 -0.00006 0.03276 -0.03782 -0.00506 -1.66832 D12 0.39590 0.00003 0.02803 -0.03128 -0.00326 0.39263 D13 -0.74947 0.00002 0.02823 -0.03065 -0.00241 -0.75188 D14 1.25503 0.00004 0.03189 -0.03435 -0.00246 1.25257 D15 -2.96899 0.00012 0.02715 -0.02781 -0.00067 -2.96966 D16 0.94324 -0.00007 0.02704 -0.03328 -0.00623 0.93702 D17 2.94774 -0.00005 0.03070 -0.03698 -0.00628 2.94147 D18 -1.27627 0.00003 0.02596 -0.03044 -0.00449 -1.28076 D19 -2.96766 0.00013 0.02650 -0.01342 0.01308 -2.95458 D20 -0.74718 0.00002 0.02719 -0.01609 0.01110 -0.73608 D21 1.25669 0.00006 0.03114 -0.01778 0.01337 1.27005 D22 0.39709 0.00005 0.02737 -0.01688 0.01048 0.40757 D23 2.61758 -0.00006 0.02806 -0.01956 0.00850 2.62608 D24 -1.66175 -0.00002 0.03201 -0.02125 0.01077 -1.65098 D25 -1.28580 0.00007 0.02689 -0.01386 0.01302 -1.27278 D26 0.93468 -0.00004 0.02758 -0.01654 0.01105 0.94573 D27 2.93854 -0.00000 0.03153 -0.01822 0.01331 2.95185 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.021662 0.001800 NO RMS Displacement 0.006870 0.001200 NO Predicted change in Energy=-4.937669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194164 -0.349809 0.119315 2 6 0 -0.023231 -0.062935 1.553634 3 1 0 1.000825 -0.198939 1.901979 4 1 0 -0.410588 0.923026 1.818801 5 1 0 -0.663185 -0.796772 2.078739 6 6 0 -1.453855 0.014526 -0.551232 7 1 0 -1.295703 0.256635 -1.604377 8 1 0 -2.071360 -0.902912 -0.536257 9 1 0 -2.005000 0.802482 -0.037728 10 6 0 0.762707 -1.237585 -0.563740 11 1 0 0.655556 -1.234783 -1.648709 12 1 0 1.791909 -1.032694 -0.261189 13 1 0 0.531172 -2.256006 -0.199724 14 17 0 1.288756 2.340060 -0.792366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472679 0.000000 3 H 2.151430 1.090199 0.000000 4 H 2.134291 1.092006 1.804940 0.000000 5 H 2.063757 1.106251 1.776957 1.757577 0.000000 6 C 1.472819 2.546202 3.476962 2.744236 2.863583 7 H 2.133606 3.419698 4.216173 3.598006 3.882664 8 H 2.063870 3.044344 3.984832 3.411525 2.971939 9 H 2.152107 2.684918 3.714875 2.450180 2.972795 10 C 1.473199 2.545736 2.686123 3.423648 3.034828 11 H 2.152002 3.476920 3.714777 4.220950 3.978039 12 H 2.134386 2.743857 2.449542 3.605855 3.399766 13 H 2.064336 2.862024 2.978129 3.881700 2.957574 14 Cl 3.204000 3.605470 3.713343 3.422564 4.678999 6 7 8 9 10 6 C 0.000000 7 H 1.092127 0.000000 8 H 1.105997 1.757007 0.000000 9 H 1.090102 1.804284 1.778006 0.000000 10 C 2.545798 2.748212 2.853891 3.478329 0.000000 11 H 2.686046 2.456360 2.963741 3.718100 1.090250 12 H 3.422832 3.605534 3.875223 4.223071 1.092142 13 H 3.036315 3.409382 2.952505 3.976526 1.106028 14 Cl 3.603910 3.417521 4.676841 3.712473 3.623334 11 12 13 14 11 H 0.000000 12 H 1.804813 0.000000 13 H 1.777055 1.757762 0.000000 14 Cl 3.730117 3.451201 4.695635 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4484268 1.7057041 1.7054637 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3198726077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194164 -0.349809 0.119315 2 C 2 1.9255 1.100 -0.023231 -0.062935 1.553634 3 H 3 1.4430 1.100 1.000825 -0.198939 1.901979 4 H 4 1.4430 1.100 -0.410588 0.923026 1.818801 5 H 5 1.4430 1.100 -0.663185 -0.796772 2.078739 6 C 6 1.9255 1.100 -1.453855 0.014526 -0.551232 7 H 7 1.4430 1.100 -1.295703 0.256635 -1.604377 8 H 8 1.4430 1.100 -2.071360 -0.902912 -0.536257 9 H 9 1.4430 1.100 -2.005000 0.802482 -0.037728 10 C 10 1.9255 1.100 0.762707 -1.237585 -0.563740 11 H 11 1.4430 1.100 0.655556 -1.234783 -1.648709 12 H 12 1.4430 1.100 1.791909 -1.032694 -0.261189 13 H 13 1.4430 1.100 0.531172 -2.256006 -0.199724 14 Cl 14 1.9735 1.100 1.288756 2.340060 -0.792366 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000085 -0.002081 -0.001189 Rot= 0.999999 0.000879 -0.000273 0.000436 Ang= 0.12 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 676 498. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 281 115. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.020268757 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004353619 0.007866223 -0.002782270 2 6 -0.000035488 -0.000100690 0.000171168 3 1 0.000037168 0.000078385 -0.000021923 4 1 0.000036929 0.000068171 -0.000039577 5 1 0.000053123 0.000085328 -0.000038763 6 6 -0.000128735 -0.000196576 0.000054994 7 1 0.000024251 0.000027278 -0.000010945 8 1 0.000014684 0.000076321 -0.000008242 9 1 0.000026904 0.000062733 0.000001333 10 6 0.000013537 0.000062625 -0.000014473 11 1 -0.000013388 0.000014712 -0.000019196 12 1 0.000005199 -0.000032333 0.000004737 13 1 -0.000033638 0.000020632 0.000021859 14 17 -0.004354166 -0.008032808 0.002681299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008032808 RMS 0.002066704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009522026 RMS 0.001190790 Search for a local minimum. Step number 9 out of a maximum of 74 on scan point 48 out of 51 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 7 8 9 DE= -5.72D-06 DEPred=-4.94D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 5.0454D-01 1.5046D-01 Trust test= 1.16D+00 RLast= 5.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00004 0.00107 0.00147 0.02126 0.03507 Eigenvalues --- 0.04684 0.05023 0.05300 0.05553 0.05615 Eigenvalues --- 0.06098 0.07515 0.15683 0.15803 0.15882 Eigenvalues --- 0.15980 0.16006 0.16031 0.16118 0.16516 Eigenvalues --- 0.17971 0.23747 0.24789 0.29909 0.30512 Eigenvalues --- 0.33804 0.33958 0.34065 0.34255 0.34264 Eigenvalues --- 0.34326 0.34344 0.34366 0.34438 0.36678 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.32D-05 Eigenvector: D11 D17 D14 D10 D16 1 0.27101 0.26114 0.25009 0.24430 0.23443 D12 D13 D18 D15 D6 1 0.22610 0.22338 0.21623 0.20518 0.20446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.80181226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91663 -0.91663 Iteration 1 RMS(Cart)= 0.01603610 RMS(Int)= 0.00017787 Iteration 2 RMS(Cart)= 0.00018154 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78296 0.00010 -0.00078 0.00141 0.00062 2.78358 R2 2.78322 0.00003 -0.00064 0.00120 0.00056 2.78378 R3 2.78394 -0.00005 -0.00024 0.00030 0.00006 2.78401 R4 6.05468 -0.00952 0.00000 0.00000 0.00000 6.05468 R5 2.06018 0.00001 0.00023 -0.00017 0.00006 2.06023 R6 2.06359 0.00003 0.00009 -0.00022 -0.00013 2.06347 R7 2.09051 -0.00009 -0.00003 -0.00012 -0.00015 2.09036 R8 2.06382 0.00003 0.00016 -0.00043 -0.00027 2.06355 R9 2.09003 -0.00007 -0.00022 0.00009 -0.00013 2.08991 R10 2.05999 0.00003 0.00006 0.00020 0.00026 2.06025 R11 2.06027 0.00002 0.00021 -0.00002 0.00020 2.06047 R12 2.06385 0.00001 0.00008 -0.00048 -0.00040 2.06345 R13 2.09009 -0.00002 -0.00030 0.00048 0.00018 2.09027 A1 2.08807 -0.00003 0.00047 -0.00085 -0.00038 2.08769 A2 2.08699 0.00005 0.00046 0.00012 0.00058 2.08757 A3 1.63070 -0.00003 0.00123 -0.00131 -0.00008 1.63063 A4 2.08691 -0.00002 -0.00047 0.00030 -0.00018 2.08674 A5 1.62946 0.00005 -0.00063 0.00360 0.00298 1.63244 A6 1.64423 -0.00006 -0.00266 -0.00034 -0.00300 1.64123 A7 1.97787 0.00000 -0.00123 0.00038 -0.00085 1.97702 A8 1.95111 -0.00006 -0.00030 0.00156 0.00126 1.95237 A9 1.83998 0.00002 0.00056 -0.00074 -0.00018 1.83980 A10 1.94792 -0.00001 -0.00032 0.00011 -0.00021 1.94771 A11 1.88490 0.00003 -0.00019 -0.00100 -0.00119 1.88372 A12 1.85300 0.00003 0.00175 -0.00056 0.00119 1.85419 A13 1.94982 -0.00004 -0.00107 0.00300 0.00194 1.95176 A14 1.84021 0.00006 0.00084 -0.00070 0.00014 1.84035 A15 1.97879 -0.00003 -0.00068 -0.00085 -0.00154 1.97726 A16 1.85230 0.00000 -0.00000 0.00195 0.00194 1.85424 A17 1.94682 0.00001 -0.00010 -0.00004 -0.00014 1.94668 A18 1.88697 0.00001 0.00121 -0.00348 -0.00227 1.88470 A19 1.97798 -0.00002 -0.00177 0.00033 -0.00144 1.97654 A20 1.95044 0.00002 0.00039 0.00213 0.00253 1.95297 A21 1.84037 -0.00004 0.00116 -0.00221 -0.00105 1.83931 A22 1.94746 0.00000 -0.00050 0.00076 0.00026 1.94772 A23 1.88527 0.00003 -0.00004 -0.00248 -0.00251 1.88276 A24 1.85339 0.00001 0.00104 0.00112 0.00216 1.85555 D1 -2.95268 0.00003 0.01103 0.00406 0.01509 -2.93760 D2 -0.73307 -0.00002 0.00932 0.00584 0.01517 -0.71791 D3 1.27270 -0.00001 0.01157 0.00553 0.01710 1.28980 D4 0.40962 0.00000 0.00877 0.00623 0.01500 0.42462 D5 2.62923 -0.00005 0.00706 0.00802 0.01508 2.64431 D6 -1.64818 -0.00004 0.00931 0.00770 0.01701 -1.63117 D7 -1.28001 0.00008 0.01107 0.00737 0.01844 -1.26157 D8 0.93960 0.00002 0.00937 0.00916 0.01852 0.95812 D9 2.94538 0.00003 0.01162 0.00884 0.02045 2.96583 D10 2.61041 -0.00004 -0.00459 0.02622 0.02163 2.63204 D11 -1.66832 -0.00002 -0.00464 0.02960 0.02496 -1.64336 D12 0.39263 0.00001 -0.00299 0.02445 0.02146 0.41409 D13 -0.75188 0.00000 -0.00221 0.02402 0.02181 -0.73007 D14 1.25257 0.00002 -0.00226 0.02740 0.02514 1.27771 D15 -2.96966 0.00005 -0.00061 0.02225 0.02164 -2.94802 D16 0.93702 -0.00003 -0.00571 0.02575 0.02005 0.95706 D17 2.94147 -0.00002 -0.00576 0.02913 0.02337 2.96484 D18 -1.28076 0.00002 -0.00411 0.02398 0.01987 -1.26089 D19 -2.95458 0.00004 0.01199 0.01201 0.02400 -2.93058 D20 -0.73608 0.00004 0.01017 0.01513 0.02530 -0.71078 D21 1.27005 0.00004 0.01225 0.01625 0.02850 1.29855 D22 0.40757 0.00001 0.00961 0.01433 0.02394 0.43151 D23 2.62608 0.00001 0.00779 0.01745 0.02524 2.65132 D24 -1.65098 0.00001 0.00987 0.01856 0.02844 -1.62254 D25 -1.27278 -0.00002 0.01194 0.01031 0.02225 -1.25053 D26 0.94573 -0.00002 0.01013 0.01343 0.02355 0.96928 D27 2.95185 -0.00002 0.01220 0.01455 0.02675 2.97860 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.043926 0.001800 NO RMS Displacement 0.016036 0.001200 NO Predicted change in Energy=-2.210903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193883 -0.349316 0.119246 2 6 0 -0.023947 -0.061476 1.553828 3 1 0 1.003439 -0.181068 1.898462 4 1 0 -0.426683 0.917226 1.822675 5 1 0 -0.648515 -0.807968 2.079455 6 6 0 -1.454537 0.012509 -0.551499 7 1 0 -1.302289 0.233939 -1.609903 8 1 0 -2.080586 -0.898351 -0.513012 9 1 0 -1.995614 0.814383 -0.048654 10 6 0 0.764644 -1.235271 -0.563927 11 1 0 0.671943 -1.213633 -1.650118 12 1 0 1.791768 -1.047554 -0.244405 13 1 0 0.514749 -2.257158 -0.222156 14 17 0 1.293352 2.338032 -0.792845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473010 0.000000 3 H 2.151162 1.090228 0.000000 4 H 2.135415 1.091940 1.804783 0.000000 5 H 2.063849 1.106173 1.776151 1.758249 0.000000 6 C 1.473114 2.546462 3.475835 2.740749 2.871371 7 H 2.135113 3.425000 4.218678 3.607792 3.889004 8 H 2.064179 3.033471 3.980064 3.389269 2.963086 9 H 2.151422 2.687480 3.711671 2.444176 2.995922 10 C 1.473233 2.546479 2.689187 3.427590 3.027717 11 H 2.151127 3.475198 3.710593 4.219933 3.977171 12 H 2.136022 2.739127 2.442159 3.613130 3.378270 13 H 2.063632 2.874950 3.007656 3.891574 2.958166 14 Cl 3.204000 3.605522 3.697708 3.437755 4.681695 6 7 8 9 10 6 C 0.000000 7 H 1.091984 0.000000 8 H 1.105931 1.758123 0.000000 9 H 1.090238 1.804193 1.776599 0.000000 10 C 2.545952 2.743147 2.865561 3.476436 0.000000 11 H 2.689294 2.448402 2.994800 3.713946 1.090355 12 H 3.428781 3.616628 3.884525 4.224854 1.091932 13 H 3.022903 3.381277 2.943929 3.970691 1.106123 14 Cl 3.607936 3.439789 4.683582 3.700355 3.619451 11 12 13 14 11 H 0.000000 12 H 1.804888 0.000000 13 H 1.775593 1.759095 0.000000 14 Cl 3.706128 3.465746 4.695496 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471495 1.7055181 1.7052798 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.2963048153 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193883 -0.349316 0.119246 2 C 2 1.9255 1.100 -0.023947 -0.061476 1.553828 3 H 3 1.4430 1.100 1.003439 -0.181068 1.898462 4 H 4 1.4430 1.100 -0.426683 0.917226 1.822675 5 H 5 1.4430 1.100 -0.648515 -0.807968 2.079455 6 C 6 1.9255 1.100 -1.454537 0.012509 -0.551499 7 H 7 1.4430 1.100 -1.302289 0.233939 -1.609903 8 H 8 1.4430 1.100 -2.080586 -0.898351 -0.513012 9 H 9 1.4430 1.100 -1.995614 0.814383 -0.048654 10 C 10 1.9255 1.100 0.764644 -1.235271 -0.563927 11 H 11 1.4430 1.100 0.671943 -1.213633 -1.650118 12 H 12 1.4430 1.100 1.791768 -1.047554 -0.244405 13 H 13 1.4430 1.100 0.514749 -2.257158 -0.222156 14 Cl 14 1.9735 1.100 1.293352 2.338032 -0.792845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.79D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.002057 -0.000283 -0.000243 Rot= 1.000000 0.000175 0.000217 0.000382 Ang= 0.05 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 767 478. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1214. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1215 1100. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -618.020269612 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004441926 0.008060418 -0.002766806 2 6 -0.000029927 -0.000017343 0.000025727 3 1 0.000021721 0.000015962 -0.000023585 4 1 0.000044130 0.000020924 -0.000031610 5 1 0.000026318 0.000018348 -0.000004727 6 6 -0.000009305 0.000018409 0.000062621 7 1 -0.000008834 0.000000894 0.000003904 8 1 0.000008458 0.000001166 -0.000001350 9 1 -0.000004743 -0.000004341 0.000000325 10 6 0.000023354 0.000081307 -0.000036484 11 1 -0.000023784 -0.000030383 0.000015297 12 1 -0.000016909 -0.000039314 0.000000428 13 1 -0.000035094 -0.000028022 0.000045099 14 17 -0.004437312 -0.008098025 0.002711160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008098025 RMS 0.002098767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009623704 RMS 0.001203064 Search for a local minimum. Step number 10 out of a maximum of 74 on scan point 48 out of 51 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 4 5 6 7 8 9 10 DE= -8.55D-07 DEPred=-2.21D-06 R= 3.87D-01 Trust test= 3.87D-01 RLast= 1.14D-01 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 0 0 0 1 0 Eigenvalues --- -0.00026 0.00059 0.00111 0.01770 0.02846 Eigenvalues --- 0.04706 0.04918 0.05184 0.05551 0.05611 Eigenvalues --- 0.06091 0.07433 0.15343 0.15807 0.15883 Eigenvalues --- 0.15980 0.16011 0.16040 0.16100 0.16317 Eigenvalues --- 0.17737 0.23752 0.24827 0.29827 0.30041 Eigenvalues --- 0.33369 0.33701 0.34048 0.34249 0.34268 Eigenvalues --- 0.34314 0.34346 0.34367 0.34420 0.35008 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.68179000D-04 EMin=-2.63050021D-04 I= 1 Eig= -2.63D-04 Dot1= -2.22D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.22D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.69D-06. Quartic linear search produced a step of -0.35848. Iteration 1 RMS(Cart)= 0.08671805 RMS(Int)= 0.00625206 Iteration 2 RMS(Cart)= 0.00638891 RMS(Int)= 0.00012817 Iteration 3 RMS(Cart)= 0.00003020 RMS(Int)= 0.00012561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012561 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78358 -0.00002 -0.00022 -0.00150 -0.00172 2.78186 R2 2.78378 -0.00001 -0.00020 -0.00008 -0.00028 2.78350 R3 2.78401 -0.00003 -0.00002 -0.00362 -0.00365 2.78036 R4 6.05468 -0.00962 0.00000 0.00000 0.00000 6.05468 R5 2.06023 0.00000 -0.00002 -0.00029 -0.00031 2.05992 R6 2.06347 -0.00001 0.00005 0.00418 0.00423 2.06769 R7 2.09036 -0.00001 0.00005 -0.00365 -0.00360 2.08677 R8 2.06355 0.00000 0.00010 0.00346 0.00356 2.06711 R9 2.08991 -0.00000 0.00005 -0.00606 -0.00602 2.08389 R10 2.06025 -0.00001 -0.00009 0.00086 0.00077 2.06102 R11 2.06047 -0.00001 -0.00007 0.00182 0.00175 2.06222 R12 2.06345 -0.00001 0.00014 0.00094 0.00109 2.06454 R13 2.09027 0.00003 -0.00006 -0.00208 -0.00215 2.08812 A1 2.08769 0.00000 0.00014 -0.00043 -0.00051 2.08717 A2 2.08757 -0.00003 -0.00021 0.01231 0.01194 2.09951 A3 1.63063 -0.00001 0.00003 -0.00560 -0.00535 1.62528 A4 2.08674 0.00003 0.00006 -0.00469 -0.00486 2.08188 A5 1.63244 0.00002 -0.00107 0.01747 0.01624 1.64867 A6 1.64123 -0.00001 0.00108 -0.04452 -0.04333 1.59790 A7 1.97702 -0.00002 0.00030 0.00292 0.00296 1.97999 A8 1.95237 -0.00002 -0.00045 -0.02603 -0.02659 1.92578 A9 1.83980 0.00000 0.00006 0.01390 0.01386 1.85366 A10 1.94771 0.00001 0.00007 -0.00844 -0.00862 1.93910 A11 1.88372 0.00001 0.00043 0.02410 0.02427 1.90799 A12 1.85419 0.00002 -0.00043 -0.00309 -0.00344 1.85075 A13 1.95176 -0.00000 -0.00069 -0.02348 -0.02427 1.92749 A14 1.84035 -0.00002 -0.00005 0.02002 0.01988 1.86022 A15 1.97726 0.00002 0.00055 0.00033 0.00060 1.97786 A16 1.85424 -0.00000 -0.00070 -0.00846 -0.00902 1.84522 A17 1.94668 -0.00001 0.00005 -0.00777 -0.00797 1.93871 A18 1.88470 0.00000 0.00081 0.02255 0.02307 1.90777 A19 1.97654 0.00001 0.00052 -0.00789 -0.00739 1.96915 A20 1.95297 0.00002 -0.00091 -0.00039 -0.00132 1.95165 A21 1.83931 -0.00005 0.00038 0.00242 0.00280 1.84211 A22 1.94772 0.00000 -0.00009 -0.00112 -0.00124 1.94648 A23 1.88276 0.00001 0.00090 0.00506 0.00597 1.88873 A24 1.85555 -0.00000 -0.00077 0.00320 0.00243 1.85797 D1 -2.93760 0.00000 -0.00541 -0.06422 -0.06954 -3.00713 D2 -0.71791 -0.00002 -0.00544 -0.09532 -0.10059 -0.81850 D3 1.28980 -0.00000 -0.00613 -0.10384 -0.10997 1.17983 D4 0.42462 0.00000 -0.00538 -0.10052 -0.10597 0.31865 D5 2.64431 -0.00002 -0.00541 -0.13162 -0.13702 2.50729 D6 -1.63117 -0.00000 -0.00610 -0.14013 -0.14640 -1.77757 D7 -1.26157 0.00002 -0.00661 -0.04731 -0.05392 -1.31548 D8 0.95812 0.00000 -0.00664 -0.07841 -0.08497 0.87316 D9 2.96583 0.00002 -0.00733 -0.08693 -0.09435 2.87148 D10 2.63204 0.00000 -0.00775 -0.18495 -0.19250 2.43954 D11 -1.64336 -0.00001 -0.00895 -0.19510 -0.20405 -1.84742 D12 0.41409 -0.00001 -0.00769 -0.15484 -0.16240 0.25169 D13 -0.73007 -0.00000 -0.00782 -0.14651 -0.15430 -0.88437 D14 1.27771 -0.00002 -0.00901 -0.15665 -0.16586 1.11185 D15 -2.94802 -0.00001 -0.00776 -0.11639 -0.12421 -3.07223 D16 0.95706 -0.00000 -0.00719 -0.18852 -0.19564 0.76143 D17 2.96484 -0.00002 -0.00838 -0.19866 -0.20719 2.75765 D18 -1.26089 -0.00001 -0.00712 -0.15840 -0.16554 -1.42643 D19 -2.93058 -0.00001 -0.00860 0.05776 0.04925 -2.88133 D20 -0.71078 0.00002 -0.00907 0.04935 0.04039 -0.67039 D21 1.29855 -0.00000 -0.01022 0.05433 0.04422 1.34277 D22 0.43151 -0.00000 -0.00858 0.02095 0.01238 0.44390 D23 2.65132 0.00002 -0.00905 0.01254 0.00353 2.65485 D24 -1.62254 0.00000 -0.01019 0.01752 0.00736 -1.61518 D25 -1.25053 -0.00002 -0.00798 0.02712 0.01900 -1.23152 D26 0.96928 0.00000 -0.00844 0.01871 0.01014 0.97942 D27 2.97860 -0.00002 -0.00959 0.02369 0.01397 2.99258 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.288964 0.001800 NO RMS Displacement 0.087058 0.001200 NO Predicted change in Energy=-6.942532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204579 -0.368114 0.135773 2 6 0 -0.019287 -0.050216 1.561144 3 1 0 0.995359 -0.229214 1.917084 4 1 0 -0.332743 0.978021 1.765338 5 1 0 -0.720569 -0.698733 2.115255 6 6 0 -1.471720 -0.018103 -0.528661 7 1 0 -1.282044 0.363543 -1.536090 8 1 0 -2.026153 -0.961403 -0.665925 9 1 0 -2.082619 0.678856 0.046281 10 6 0 0.760619 -1.230459 -0.563862 11 1 0 0.663476 -1.180503 -1.649663 12 1 0 1.786658 -1.034606 -0.243774 13 1 0 0.523952 -2.260986 -0.242931 14 17 0 1.323488 2.276210 -0.832823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472098 0.000000 3 H 2.152258 1.090065 0.000000 4 H 2.117542 1.094176 1.801193 0.000000 5 H 2.072173 1.104269 1.790009 1.756233 0.000000 6 C 1.472965 2.545167 3.480333 2.748084 2.831568 7 H 2.119288 3.370254 4.178797 3.489726 3.843957 8 H 2.076739 3.133306 4.041976 3.541192 3.083586 9 H 2.152020 2.661521 3.714626 2.471179 2.834358 10 C 1.471304 2.552817 2.685645 3.390869 3.107140 11 H 2.145060 3.471743 3.706317 4.160999 4.040086 12 H 2.133845 2.736455 2.438056 3.546697 3.458904 13 H 2.063283 2.904702 3.002663 3.906179 3.090389 14 Cl 3.204000 3.598108 3.734543 3.343477 4.660431 6 7 8 9 10 6 C 0.000000 7 H 1.093867 0.000000 8 H 1.102747 1.751105 0.000000 9 H 1.090646 1.801177 1.789099 0.000000 10 C 2.540548 2.767407 2.801590 3.478758 0.000000 11 H 2.677104 2.486369 2.872255 3.724847 1.091282 12 H 3.425123 3.611349 3.836808 4.241626 1.092507 13 H 3.015770 3.438319 2.893246 3.939610 1.104986 14 Cl 3.628991 3.307821 4.661554 3.863409 3.561726 11 12 13 14 11 H 0.000000 12 H 1.805367 0.000000 13 H 1.779271 1.760237 0.000000 14 Cl 3.612716 3.394556 4.644715 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4508123 1.7204249 1.7161131 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.7292101884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.204579 -0.368114 0.135773 2 C 2 1.9255 1.100 -0.019287 -0.050216 1.561144 3 H 3 1.4430 1.100 0.995359 -0.229214 1.917084 4 H 4 1.4430 1.100 -0.332743 0.978021 1.765338 5 H 5 1.4430 1.100 -0.720569 -0.698733 2.115255 6 C 6 1.9255 1.100 -1.471720 -0.018103 -0.528661 7 H 7 1.4430 1.100 -1.282044 0.363543 -1.536090 8 H 8 1.4430 1.100 -2.026153 -0.961403 -0.665925 9 H 9 1.4430 1.100 -2.082619 0.678856 0.046281 10 C 10 1.9255 1.100 0.760619 -1.230459 -0.563862 11 H 11 1.4430 1.100 0.663476 -1.180503 -1.649663 12 H 12 1.4430 1.100 1.786658 -1.034606 -0.243774 13 H 13 1.4430 1.100 0.523952 -2.260986 -0.242931 14 Cl 14 1.9735 1.100 1.323488 2.276210 -0.832823 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.51D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.004507 -0.033960 -0.001123 Rot= 0.999965 0.006164 -0.002233 0.005242 Ang= 0.96 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4356075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1189. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1194 1098. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1194 1098. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -618.020093970 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004910902 0.008372285 -0.002865197 2 6 0.000766380 0.001077103 -0.001130637 3 1 -0.000442667 -0.000585108 0.000319644 4 1 -0.000350485 -0.000640754 0.000562568 5 1 -0.000097209 -0.000233338 0.000409205 6 6 0.000134779 0.001178113 0.000147653 7 1 -0.000121761 -0.000037684 0.000024342 8 1 -0.000592450 -0.000553008 0.000261386 9 1 -0.000143396 -0.000488126 -0.000336471 10 6 0.001225116 0.001043146 -0.000498430 11 1 -0.000034691 -0.001016429 0.000486651 12 1 -0.000536001 -0.000235246 -0.000172213 13 1 -0.000438295 -0.000785112 0.000071956 14 17 -0.004280223 -0.007095844 0.002719544 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372285 RMS 0.002132921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008719833 RMS 0.001155462 Search for a local minimum. Step number 11 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 9 11 10 ITU= 0 0 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00099 0.00140 0.02169 0.02981 Eigenvalues --- 0.04726 0.05006 0.05575 0.05624 0.05685 Eigenvalues --- 0.06145 0.07492 0.15460 0.15817 0.15887 Eigenvalues --- 0.15983 0.16031 0.16048 0.16124 0.16781 Eigenvalues --- 0.18183 0.24052 0.25201 0.29913 0.30263 Eigenvalues --- 0.33581 0.33746 0.34052 0.34261 0.34277 Eigenvalues --- 0.34325 0.34349 0.34376 0.34537 0.36354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.80335342D-07 EMin= 3.38674771D-04 Quartic linear search produced a step of -0.95713. Iteration 1 RMS(Cart)= 0.08014762 RMS(Int)= 0.00522019 Iteration 2 RMS(Cart)= 0.00530901 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78186 0.00005 0.00165 -0.00015 0.00149 2.78336 R2 2.78350 0.00060 0.00027 -0.00006 0.00020 2.78370 R3 2.78036 0.00078 0.00349 0.00003 0.00352 2.78388 R4 6.05468 -0.00872 -0.00000 0.00000 0.00000 6.05468 R5 2.05992 -0.00022 0.00029 0.00001 0.00030 2.06022 R6 2.06769 -0.00039 -0.00404 0.00001 -0.00404 2.06366 R7 2.08677 0.00041 0.00344 -0.00006 0.00339 2.09015 R8 2.06711 -0.00005 -0.00341 0.00014 -0.00327 2.06384 R9 2.08389 0.00075 0.00576 -0.00000 0.00576 2.08965 R10 2.06102 -0.00042 -0.00074 -0.00012 -0.00086 2.06016 R11 2.06222 -0.00053 -0.00168 -0.00011 -0.00179 2.06044 R12 2.06454 -0.00058 -0.00104 0.00004 -0.00100 2.06354 R13 2.08812 0.00084 0.00206 0.00005 0.00211 2.09023 A1 2.08717 0.00000 0.00049 0.00016 0.00065 2.08783 A2 2.09951 -0.00055 -0.01143 -0.00023 -0.01165 2.08786 A3 1.62528 0.00008 0.00512 0.00035 0.00547 1.63074 A4 2.08188 0.00047 0.00465 0.00005 0.00471 2.08658 A5 1.64867 -0.00010 -0.01554 -0.00046 -0.01600 1.63268 A6 1.59790 0.00038 0.04147 0.00023 0.04170 1.63961 A7 1.97999 0.00021 -0.00284 0.00007 -0.00275 1.97724 A8 1.92578 0.00082 0.02545 -0.00037 0.02509 1.95087 A9 1.85366 -0.00002 -0.01326 0.00015 -0.01311 1.84055 A10 1.93910 -0.00011 0.00825 -0.00005 0.00821 1.94731 A11 1.90799 -0.00047 -0.02323 0.00022 -0.02300 1.88499 A12 1.85075 -0.00051 0.00329 -0.00001 0.00328 1.85403 A13 1.92749 0.00014 0.02323 -0.00089 0.02235 1.94983 A14 1.86022 -0.00010 -0.01902 0.00017 -0.01884 1.84139 A15 1.97786 0.00046 -0.00058 0.00061 0.00006 1.97792 A16 1.84522 0.00005 0.00864 -0.00067 0.00796 1.85318 A17 1.93871 -0.00018 0.00763 -0.00012 0.00752 1.94623 A18 1.90777 -0.00039 -0.02208 0.00085 -0.02120 1.88658 A19 1.96915 0.00088 0.00707 0.00055 0.00762 1.97677 A20 1.95165 0.00008 0.00126 -0.00042 0.00084 1.95249 A21 1.84211 -0.00040 -0.00268 -0.00014 -0.00282 1.83929 A22 1.94648 -0.00020 0.00119 0.00006 0.00125 1.94773 A23 1.88873 -0.00053 -0.00572 0.00052 -0.00519 1.88354 A24 1.85797 0.00008 -0.00232 -0.00062 -0.00294 1.85503 D1 -3.00713 -0.00047 0.06656 -0.00202 0.06453 -2.94260 D2 -0.81850 0.00021 0.09628 -0.00232 0.09395 -0.72455 D3 1.17983 -0.00000 0.10526 -0.00243 0.10283 1.28266 D4 0.31865 -0.00009 0.10143 -0.00188 0.09955 0.41820 D5 2.50729 0.00058 0.13115 -0.00218 0.12896 2.63625 D6 -1.77757 0.00037 0.14013 -0.00229 0.13785 -1.63972 D7 -1.31548 -0.00053 0.05160 -0.00233 0.04927 -1.26621 D8 0.87316 0.00014 0.08133 -0.00263 0.07869 0.95185 D9 2.87148 -0.00007 0.09031 -0.00274 0.08757 2.95905 D10 2.43954 0.00026 0.18425 -0.00843 0.17581 2.61535 D11 -1.84742 0.00032 0.19530 -0.00956 0.18575 -1.66167 D12 0.25169 0.00004 0.15544 -0.00803 0.14740 0.39909 D13 -0.88437 -0.00022 0.14769 -0.00860 0.13908 -0.74529 D14 1.11185 -0.00015 0.15875 -0.00973 0.14903 1.26088 D15 -3.07223 -0.00044 0.11888 -0.00820 0.11068 -2.96155 D16 0.76143 0.00022 0.18725 -0.00859 0.17865 0.94008 D17 2.75765 0.00029 0.19831 -0.00972 0.18860 2.94625 D18 -1.42643 0.00000 0.15845 -0.00819 0.15025 -1.27619 D19 -2.88133 -0.00063 -0.04714 -0.00615 -0.05329 -2.93462 D20 -0.67039 -0.00011 -0.03866 -0.00597 -0.04463 -0.71502 D21 1.34277 -0.00021 -0.04233 -0.00699 -0.04932 1.29345 D22 0.44390 -0.00021 -0.01185 -0.00602 -0.01788 0.42602 D23 2.65485 0.00031 -0.00337 -0.00584 -0.00922 2.64563 D24 -1.61518 0.00021 -0.00704 -0.00687 -0.01391 -1.62909 D25 -1.23152 -0.00035 -0.01819 -0.00563 -0.02381 -1.25534 D26 0.97942 0.00017 -0.00971 -0.00545 -0.01515 0.96427 D27 2.99258 0.00007 -0.01338 -0.00647 -0.01984 2.97273 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.260267 0.001800 NO RMS Displacement 0.080163 0.001200 NO Predicted change in Energy=-1.091686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194567 -0.350036 0.120122 2 6 0 -0.023478 -0.061034 1.554210 3 1 0 1.003065 -0.185711 1.899540 4 1 0 -0.419894 0.921285 1.819639 5 1 0 -0.653771 -0.801458 2.081346 6 6 0 -1.455342 0.011900 -0.550246 7 1 0 -1.298875 0.248146 -1.604984 8 1 0 -2.075217 -0.903550 -0.528197 9 1 0 -2.003460 0.804294 -0.040154 10 6 0 0.763703 -1.235695 -0.563656 11 1 0 0.667210 -1.217944 -1.649570 12 1 0 1.791388 -1.043823 -0.248276 13 1 0 0.518369 -2.256965 -0.216850 14 17 0 1.294709 2.334886 -0.795776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472889 0.000000 3 H 2.151198 1.090224 0.000000 4 H 2.134336 1.092040 1.804616 0.000000 5 H 2.064232 1.106061 1.776881 1.758134 0.000000 6 C 1.473073 2.546427 3.476244 2.741440 2.868684 7 H 2.133849 3.420926 4.215312 3.599134 3.886754 8 H 2.064835 3.042349 3.985602 3.403301 2.973323 9 H 2.151804 2.685353 3.712374 2.445445 2.983431 10 C 1.473168 2.546534 2.688326 3.425429 3.032133 11 H 2.151216 3.475585 3.711399 4.218235 3.979722 12 H 2.135667 2.740176 2.443547 3.609390 3.385954 13 H 2.063542 2.872693 3.000689 3.889589 2.962114 14 Cl 3.204000 3.605618 3.701783 3.431986 4.680926 6 7 8 9 10 6 C 0.000000 7 H 1.092138 0.000000 8 H 1.105794 1.757436 0.000000 9 H 1.090191 1.804004 1.777657 0.000000 10 C 2.545748 2.745975 2.858504 3.477470 0.000000 11 H 2.688169 2.452937 2.979467 3.716469 1.090337 12 H 3.427389 3.613803 3.879262 4.226077 1.091978 13 H 3.025629 3.391884 2.941999 3.970157 1.106100 14 Cl 3.608231 3.425782 4.681397 3.713704 3.617305 11 12 13 14 11 H 0.000000 12 H 1.804916 0.000000 13 H 1.776064 1.758772 0.000000 14 Cl 3.707468 3.458630 4.692863 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4473662 1.7061284 1.7057890 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3177079931 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194567 -0.350036 0.120122 2 C 2 1.9255 1.100 -0.023478 -0.061034 1.554210 3 H 3 1.4430 1.100 1.003065 -0.185711 1.899540 4 H 4 1.4430 1.100 -0.419894 0.921285 1.819639 5 H 5 1.4430 1.100 -0.653771 -0.801458 2.081346 6 C 6 1.9255 1.100 -1.455342 0.011900 -0.550246 7 H 7 1.4430 1.100 -1.298875 0.248146 -1.604984 8 H 8 1.4430 1.100 -2.075217 -0.903550 -0.528197 9 H 9 1.4430 1.100 -2.003460 0.804294 -0.040154 10 C 10 1.9255 1.100 0.763703 -1.235695 -0.563656 11 H 11 1.4430 1.100 0.667210 -1.217944 -1.649570 12 H 12 1.4430 1.100 1.791388 -1.043823 -0.248276 13 H 13 1.4430 1.100 0.518369 -2.256965 -0.216850 14 Cl 14 1.9735 1.100 1.294709 2.334886 -0.795776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.77D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000015 -0.001570 -0.000291 Rot= 1.000000 0.000386 -0.000198 0.000308 Ang= 0.06 deg. B after Tr= -0.004863 0.032331 0.001207 Rot= 0.999969 -0.005776 0.002036 -0.004933 Ang= -0.90 deg. 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. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1218. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1210 189. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1220. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 955 623. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.020270682 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004449381 0.008019045 -0.002770335 2 6 0.000065901 0.000088436 -0.000018282 3 1 0.000000180 -0.000016543 -0.000001515 4 1 0.000013726 -0.000008791 0.000010699 5 1 -0.000004629 0.000008795 0.000011596 6 6 0.000002088 0.000007587 0.000010948 7 1 -0.000022891 -0.000009773 0.000006601 8 1 -0.000009299 0.000001823 0.000014648 9 1 -0.000000064 -0.000005820 0.000004676 10 6 0.000023034 0.000065528 -0.000014071 11 1 -0.000026709 -0.000047572 0.000007938 12 1 -0.000024814 -0.000027808 -0.000005444 13 1 -0.000041936 -0.000037813 0.000027155 14 17 -0.004423967 -0.008037093 0.002715386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037093 RMS 0.002089341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009567571 RMS 0.001196031 Search for a local minimum. Step number 12 out of a maximum of 74 on scan point 48 out of 51 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 6 7 8 9 10 11 12 DE= -1.77D-04 DEPred=-1.09D-05 R= 1.62D+01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 5.0454D-01 1.7251D+00 Trust test= 1.62D+01 RLast= 5.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 0 0 0 0 0 1 0 Eigenvalues --- -0.00066 0.00034 0.00128 0.02024 0.02158 Eigenvalues --- 0.04348 0.04677 0.05221 0.05453 0.05622 Eigenvalues --- 0.06005 0.07114 0.14741 0.15761 0.15840 Eigenvalues --- 0.15927 0.15985 0.16034 0.16093 0.16508 Eigenvalues --- 0.17870 0.23675 0.24463 0.29766 0.30128 Eigenvalues --- 0.32479 0.33616 0.34016 0.34180 0.34262 Eigenvalues --- 0.34306 0.34335 0.34352 0.34396 0.35717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-6.64253693D-04 EMin=-6.64232832D-04 I= 1 Eig= -6.64D-04 Dot1= -2.17D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.17D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.52D-06. Quartic linear search produced a step of -0.00222. Iteration 1 RMS(Cart)= 0.08089469 RMS(Int)= 0.00615609 Iteration 2 RMS(Cart)= 0.00633934 RMS(Int)= 0.00007645 Iteration 3 RMS(Cart)= 0.00003474 RMS(Int)= 0.00006975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006975 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78336 0.00002 -0.00000 0.00452 0.00452 2.78787 R2 2.78370 0.00001 -0.00000 0.00024 0.00024 2.78395 R3 2.78388 -0.00002 -0.00001 -0.00147 -0.00148 2.78241 R4 6.05468 -0.00957 0.00000 0.00000 0.00000 6.05468 R5 2.06022 -0.00001 -0.00000 -0.00257 -0.00257 2.05765 R6 2.06366 -0.00002 0.00001 0.00214 0.00215 2.06581 R7 2.09015 0.00002 -0.00001 0.00546 0.00545 2.09560 R8 2.06384 -0.00001 0.00001 -0.00288 -0.00287 2.06097 R9 2.08965 0.00001 -0.00001 0.00019 0.00017 2.08982 R10 2.06016 -0.00001 0.00000 0.00261 0.00261 2.06278 R11 2.06044 -0.00001 0.00000 0.00350 0.00351 2.06395 R12 2.06354 -0.00002 0.00000 0.00277 0.00277 2.06631 R13 2.09023 0.00004 -0.00000 -0.00494 -0.00494 2.08528 A1 2.08783 0.00001 -0.00000 -0.00349 -0.00350 2.08433 A2 2.08786 -0.00001 0.00003 0.00836 0.00838 2.09625 A3 1.63074 -0.00001 -0.00001 -0.02067 -0.02077 1.60997 A4 2.08658 -0.00000 -0.00001 -0.00359 -0.00360 2.08299 A5 1.63268 0.00002 0.00004 -0.00736 -0.00736 1.62532 A6 1.63961 0.00000 -0.00009 0.02212 0.02208 1.66169 A7 1.97724 0.00001 0.00001 0.01923 0.01910 1.99634 A8 1.95087 0.00003 -0.00006 0.00155 0.00129 1.95216 A9 1.84055 -0.00002 0.00003 -0.01101 -0.01105 1.82950 A10 1.94731 -0.00000 -0.00002 0.00775 0.00751 1.95482 A11 1.88499 -0.00000 0.00005 0.00998 0.01004 1.89503 A12 1.85403 -0.00001 -0.00001 -0.03196 -0.03212 1.82191 A13 1.94983 0.00002 -0.00005 0.01615 0.01609 1.96593 A14 1.84139 -0.00001 0.00004 -0.00737 -0.00738 1.83401 A15 1.97792 0.00001 -0.00000 -0.00804 -0.00810 1.96982 A16 1.85318 -0.00001 -0.00002 0.00216 0.00216 1.85534 A17 1.94623 -0.00001 -0.00002 0.00511 0.00508 1.95130 A18 1.88658 -0.00000 0.00005 -0.00916 -0.00923 1.87734 A19 1.97677 0.00002 -0.00002 -0.00556 -0.00569 1.97108 A20 1.95249 0.00000 -0.00000 -0.01368 -0.01376 1.93873 A21 1.83929 -0.00003 0.00001 0.01879 0.01882 1.85811 A22 1.94773 0.00000 -0.00000 -0.00581 -0.00601 1.94172 A23 1.88354 -0.00001 0.00001 0.00510 0.00509 1.88863 A24 1.85503 0.00001 0.00001 0.00425 0.00433 1.85936 D1 -2.94260 -0.00003 -0.00014 -0.17732 -0.17754 -3.12014 D2 -0.72455 -0.00000 -0.00021 -0.14953 -0.14976 -0.87430 D3 1.28266 -0.00001 -0.00023 -0.19287 -0.19307 1.08959 D4 0.41820 -0.00001 -0.00022 -0.18354 -0.18385 0.23436 D5 2.63625 0.00001 -0.00029 -0.15575 -0.15607 2.48019 D6 -1.63972 0.00000 -0.00031 -0.19909 -0.19938 -1.83910 D7 -1.26621 -0.00001 -0.00011 -0.19820 -0.19831 -1.46452 D8 0.95185 0.00002 -0.00018 -0.17042 -0.17053 0.78131 D9 2.95905 0.00001 -0.00019 -0.21375 -0.21385 2.74521 D10 2.61535 0.00001 -0.00039 0.05828 0.05790 2.67325 D11 -1.66167 0.00000 -0.00041 0.06458 0.06414 -1.59753 D12 0.39909 -0.00001 -0.00033 0.04436 0.04408 0.44316 D13 -0.74529 -0.00001 -0.00031 0.06600 0.06568 -0.67961 D14 1.26088 -0.00001 -0.00033 0.07230 0.07191 1.33279 D15 -2.96155 -0.00002 -0.00025 0.05209 0.05185 -2.90970 D16 0.94008 0.00001 -0.00040 0.08687 0.08649 1.02657 D17 2.94625 0.00000 -0.00042 0.09317 0.09272 3.03897 D18 -1.27619 -0.00000 -0.00033 0.07296 0.07266 -1.20352 D19 -2.93462 -0.00001 0.00012 -0.01310 -0.01304 -2.94767 D20 -0.71502 0.00001 0.00010 -0.03721 -0.03706 -0.75207 D21 1.29345 0.00000 0.00011 -0.02816 -0.02809 1.26536 D22 0.42602 -0.00000 0.00004 -0.01933 -0.01936 0.40666 D23 2.64563 0.00002 0.00002 -0.04343 -0.04337 2.60226 D24 -1.62909 0.00001 0.00003 -0.03438 -0.03441 -1.66350 D25 -1.25534 -0.00003 0.00005 -0.02312 -0.02307 -1.27840 D26 0.96427 -0.00001 0.00003 -0.04723 -0.04708 0.91719 D27 2.97273 -0.00001 0.00004 -0.03818 -0.03811 2.93462 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.299225 0.001800 NO RMS Displacement 0.081454 0.001200 NO Predicted change in Energy=-1.217272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184585 -0.361181 0.115223 2 6 0 -0.014775 -0.067440 1.550956 3 1 0 0.958037 -0.344054 1.954371 4 1 0 -0.277667 0.966717 1.788544 5 1 0 -0.792865 -0.673103 2.058407 6 6 0 -1.449645 -0.006703 -0.551326 7 1 0 -1.324679 0.175882 -1.619268 8 1 0 -2.084042 -0.908180 -0.462647 9 1 0 -1.973266 0.814387 -0.058207 10 6 0 0.776805 -1.234110 -0.578784 11 1 0 0.657961 -1.219776 -1.664397 12 1 0 1.804068 -0.996240 -0.289345 13 1 0 0.580164 -2.260289 -0.223865 14 17 0 1.238329 2.378383 -0.742516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475279 0.000000 3 H 2.165258 1.088862 0.000000 4 H 2.138219 1.093179 1.809028 0.000000 5 H 2.059918 1.108944 1.784588 1.739903 0.000000 6 C 1.473201 2.546004 3.491311 2.792145 2.772392 7 H 2.143994 3.438804 4.272238 3.651689 3.811678 8 H 2.059388 3.007209 3.926124 3.441815 2.842201 9 H 2.147422 2.683787 3.739652 2.511723 2.843594 10 C 1.472386 2.554116 2.691081 3.399969 3.119834 11 H 2.148049 3.481228 3.735293 4.192726 4.032743 12 H 2.126432 2.749102 2.485029 3.536161 3.515738 13 H 2.075194 2.883145 2.925655 3.898619 3.100505 14 Cl 3.204000 3.579432 3.842320 3.270674 4.613294 6 7 8 9 10 6 C 0.000000 7 H 1.090620 0.000000 8 H 1.105886 1.757725 0.000000 9 H 1.091574 1.807004 1.772874 0.000000 10 C 2.542511 2.736224 2.881695 3.468463 0.000000 11 H 2.674411 2.425028 3.009962 3.693375 1.092193 12 H 3.410933 3.596056 3.892966 4.195241 1.093446 13 H 3.050574 3.392713 2.997200 4.000135 1.103484 14 Cl 3.598666 3.491234 4.681664 3.637129 3.645534 11 12 13 14 11 H 0.000000 12 H 1.803967 0.000000 13 H 1.778721 1.760695 0.000000 14 Cl 3.759447 3.451594 4.713752 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4426455 1.7095990 1.7057150 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3250715150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.184585 -0.361181 0.115223 2 C 2 1.9255 1.100 -0.014775 -0.067440 1.550956 3 H 3 1.4430 1.100 0.958037 -0.344054 1.954371 4 H 4 1.4430 1.100 -0.277667 0.966717 1.788544 5 H 5 1.4430 1.100 -0.792865 -0.673103 2.058407 6 C 6 1.9255 1.100 -1.449645 -0.006703 -0.551326 7 H 7 1.4430 1.100 -1.324679 0.175882 -1.619268 8 H 8 1.4430 1.100 -2.084042 -0.908180 -0.462647 9 H 9 1.4430 1.100 -1.973266 0.814387 -0.058207 10 C 10 1.9255 1.100 0.776805 -1.234110 -0.578784 11 H 11 1.4430 1.100 0.657961 -1.219776 -1.664397 12 H 12 1.4430 1.100 1.804068 -0.996240 -0.289345 13 H 13 1.4430 1.100 0.580164 -2.260289 -0.223865 14 Cl 14 1.9735 1.100 1.238329 2.378383 -0.742516 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.011185 0.006674 0.013907 Rot= 0.999942 -0.006756 0.000584 -0.008364 Ang= -1.23 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 962 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1208. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 818 110. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -618.019870802 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004631706 0.008965803 -0.002095219 2 6 -0.006408436 -0.004111681 0.000675090 3 1 0.001114952 0.000883986 -0.001034197 4 1 0.001361406 0.000630306 -0.001652280 5 1 0.002146262 0.000185413 0.000018386 6 6 -0.001015769 0.001219821 0.002654948 7 1 0.000822035 0.000404466 -0.000271494 8 1 -0.000060265 -0.000326429 0.000012134 9 1 -0.000043761 -0.000342598 -0.000753160 10 6 0.001740774 0.002713480 -0.001975668 11 1 0.000127827 -0.000534089 0.001200130 12 1 -0.000222527 -0.001032470 0.000133860 13 1 -0.000320272 -0.000671625 0.001032918 14 17 -0.003873932 -0.007984383 0.002054553 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965803 RMS 0.002629611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009097360 RMS 0.001429590 Search for a local minimum. Step number 13 out of a maximum of 74 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 13 12 ITU= 0 1 0 0 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00118 0.00136 0.02047 0.02533 Eigenvalues --- 0.04323 0.04982 0.05265 0.05604 0.05880 Eigenvalues --- 0.05945 0.07051 0.15442 0.15801 0.15900 Eigenvalues --- 0.15979 0.16026 0.16088 0.16457 0.16530 Eigenvalues --- 0.18339 0.23812 0.25180 0.29966 0.30801 Eigenvalues --- 0.33056 0.33782 0.34090 0.34261 0.34304 Eigenvalues --- 0.34314 0.34338 0.34386 0.34520 0.35963 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66286999D-07 EMin= 3.16068057D-04 Quartic linear search produced a step of -0.99737. Iteration 1 RMS(Cart)= 0.08010520 RMS(Int)= 0.00581807 Iteration 2 RMS(Cart)= 0.00596365 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78787 -0.00263 -0.00451 -0.00005 -0.00456 2.78332 R2 2.78395 -0.00026 -0.00024 -0.00004 -0.00028 2.78367 R3 2.78241 0.00040 0.00147 -0.00013 0.00135 2.78375 R4 6.05468 -0.00910 0.00000 0.00000 0.00000 6.05468 R5 2.05765 0.00038 0.00257 -0.00003 0.00253 2.06018 R6 2.06581 -0.00010 -0.00215 0.00004 -0.00211 2.06370 R7 2.09560 -0.00158 -0.00543 -0.00001 -0.00545 2.09015 R8 2.06097 0.00043 0.00286 0.00009 0.00295 2.06392 R9 2.08982 0.00030 -0.00017 -0.00005 -0.00022 2.08960 R10 2.06278 -0.00058 -0.00261 -0.00006 -0.00267 2.06010 R11 2.06395 -0.00121 -0.00350 -0.00004 -0.00354 2.06041 R12 2.06631 -0.00039 -0.00277 -0.00001 -0.00277 2.06354 R13 2.08528 0.00100 0.00493 0.00012 0.00505 2.09033 A1 2.08433 -0.00075 0.00349 0.00002 0.00351 2.08784 A2 2.09625 -0.00142 -0.00836 -0.00003 -0.00839 2.08785 A3 1.60997 0.00062 0.02072 -0.00017 0.02055 1.63052 A4 2.08299 0.00216 0.00359 -0.00003 0.00356 2.08654 A5 1.62532 -0.00023 0.00734 0.00051 0.00785 1.63317 A6 1.66169 -0.00039 -0.02202 -0.00014 -0.02217 1.63952 A7 1.99634 -0.00147 -0.01905 0.00022 -0.01883 1.97751 A8 1.95216 -0.00196 -0.00129 -0.00029 -0.00158 1.95059 A9 1.82950 0.00202 0.01102 0.00003 0.01106 1.84056 A10 1.95482 0.00074 -0.00749 0.00005 -0.00745 1.94738 A11 1.89503 0.00000 -0.01001 0.00036 -0.00965 1.88538 A12 1.82191 0.00110 0.03204 -0.00040 0.03164 1.85356 A13 1.96593 -0.00130 -0.01605 -0.00049 -0.01654 1.94939 A14 1.83401 -0.00006 0.00736 0.00020 0.00755 1.84156 A15 1.96982 0.00108 0.00808 0.00029 0.00837 1.97819 A16 1.85534 0.00050 -0.00215 -0.00045 -0.00260 1.85274 A17 1.95130 -0.00007 -0.00506 -0.00007 -0.00514 1.94617 A18 1.87734 -0.00013 0.00921 0.00054 0.00974 1.88708 A19 1.97108 0.00063 0.00568 0.00036 0.00604 1.97711 A20 1.93873 0.00089 0.01373 -0.00016 0.01356 1.95229 A21 1.85811 -0.00128 -0.01877 -0.00030 -0.01907 1.83904 A22 1.94172 -0.00027 0.00599 0.00017 0.00616 1.94788 A23 1.88863 0.00022 -0.00508 0.00016 -0.00491 1.88372 A24 1.85936 -0.00032 -0.00432 -0.00028 -0.00461 1.85476 D1 -3.12014 0.00113 0.17707 -0.00359 0.17349 -2.94665 D2 -0.87430 -0.00089 0.14936 -0.00359 0.14578 -0.72853 D3 1.08959 0.00061 0.19257 -0.00417 0.18839 1.27798 D4 0.23436 0.00090 0.18336 -0.00336 0.18000 0.41435 D5 2.48019 -0.00113 0.15566 -0.00337 0.15229 2.63248 D6 -1.83910 0.00037 0.19886 -0.00395 0.19491 -1.64420 D7 -1.46452 0.00115 0.19779 -0.00310 0.19469 -1.26983 D8 0.78131 -0.00087 0.17008 -0.00310 0.16699 0.94830 D9 2.74521 0.00062 0.21328 -0.00368 0.20960 2.95481 D10 2.67325 0.00008 -0.05775 -0.00598 -0.06373 2.60952 D11 -1.59753 -0.00001 -0.06397 -0.00664 -0.07060 -1.66814 D12 0.44316 0.00037 -0.04396 -0.00571 -0.04967 0.39349 D13 -0.67961 -0.00012 -0.06551 -0.00620 -0.07171 -0.75132 D14 1.33279 -0.00021 -0.07172 -0.00686 -0.07858 1.25421 D15 -2.90970 0.00017 -0.05172 -0.00593 -0.05765 -2.96735 D16 1.02657 -0.00042 -0.08626 -0.00608 -0.09234 0.93423 D17 3.03897 -0.00051 -0.09248 -0.00673 -0.09922 2.93975 D18 -1.20352 -0.00014 -0.07247 -0.00581 -0.07828 -1.28180 D19 -2.94767 -0.00049 0.01301 -0.00320 0.00980 -2.93786 D20 -0.75207 0.00036 0.03696 -0.00282 0.03414 -0.71794 D21 1.26536 -0.00030 0.02802 -0.00341 0.02461 1.28996 D22 0.40666 -0.00038 0.01931 -0.00299 0.01632 0.42298 D23 2.60226 0.00047 0.04326 -0.00261 0.04065 2.64291 D24 -1.66350 -0.00018 0.03432 -0.00320 0.03112 -1.63238 D25 -1.27840 -0.00022 0.02301 -0.00349 0.01951 -1.25889 D26 0.91719 0.00063 0.04696 -0.00311 0.04385 0.96104 D27 2.93462 -0.00002 0.03801 -0.00370 0.03432 2.96894 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.292842 0.001800 NO RMS Displacement 0.080550 0.001200 NO Predicted change in Energy=-1.286956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194601 -0.350006 0.120133 2 6 0 -0.023140 -0.060826 1.554119 3 1 0 1.002651 -0.189089 1.900301 4 1 0 -0.416141 0.923171 1.818508 5 1 0 -0.656993 -0.798135 2.081354 6 6 0 -1.455617 0.011621 -0.549904 7 1 0 -1.298139 0.253377 -1.603286 8 1 0 -2.072781 -0.905750 -0.533726 9 1 0 -2.006639 0.800090 -0.036932 10 6 0 0.763435 -1.235735 -0.563732 11 1 0 0.664808 -1.220810 -1.649480 12 1 0 1.791421 -1.041691 -0.250668 13 1 0 0.520334 -2.256508 -0.213728 14 17 0 1.295244 2.334584 -0.795811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472868 0.000000 3 H 2.151350 1.090202 0.000000 4 H 2.134136 1.092063 1.804656 0.000000 5 H 2.064222 1.106061 1.777114 1.757837 0.000000 6 C 1.473053 2.546400 3.476618 2.742409 2.866536 7 H 2.133551 3.419584 4.214800 3.596556 3.885013 8 H 2.064931 3.045328 3.987026 3.409166 2.975682 9 H 2.151946 2.684565 3.713108 2.446934 2.977080 10 C 1.473098 2.546449 2.687778 3.424520 3.034071 11 H 2.151375 3.475900 3.712079 4.218061 3.980570 12 H 2.135464 2.740799 2.444536 3.607700 3.390041 13 H 2.063334 2.870830 2.995992 3.888100 2.963166 14 Cl 3.204000 3.605315 3.704531 3.428642 4.680089 6 7 8 9 10 6 C 0.000000 7 H 1.092181 0.000000 8 H 1.105768 1.757158 0.000000 9 H 1.090160 1.803977 1.777940 0.000000 10 C 2.545639 2.747401 2.855505 3.477846 0.000000 11 H 2.687779 2.455305 2.972972 3.717658 1.090321 12 H 3.426699 3.612777 3.876939 4.226476 1.091979 13 H 3.026848 3.396652 2.941291 3.969842 1.106156 14 Cl 3.608859 3.421852 4.681030 3.719274 3.617161 11 12 13 14 11 H 0.000000 12 H 1.804997 0.000000 13 H 1.776212 1.758638 0.000000 14 Cl 3.710394 3.455807 4.692274 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4475795 1.7061190 1.7057529 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3204930619 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194601 -0.350006 0.120133 2 C 2 1.9255 1.100 -0.023140 -0.060826 1.554119 3 H 3 1.4430 1.100 1.002651 -0.189089 1.900301 4 H 4 1.4430 1.100 -0.416141 0.923171 1.818508 5 H 5 1.4430 1.100 -0.656993 -0.798135 2.081354 6 C 6 1.9255 1.100 -1.455617 0.011621 -0.549904 7 H 7 1.4430 1.100 -1.298139 0.253377 -1.603286 8 H 8 1.4430 1.100 -2.072781 -0.905750 -0.533726 9 H 9 1.4430 1.100 -2.006639 0.800090 -0.036932 10 C 10 1.9255 1.100 0.763435 -1.235735 -0.563732 11 H 11 1.4430 1.100 0.664808 -1.220810 -1.649480 12 H 12 1.4430 1.100 1.791421 -1.041691 -0.250668 13 H 13 1.4430 1.100 0.520334 -2.256508 -0.213728 14 Cl 14 1.9735 1.100 1.295244 2.334584 -0.795811 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000163 -0.000120 0.000057 Rot= 1.000000 0.000010 -0.000022 0.000067 Ang= 0.01 deg. B after Tr= 0.011216 -0.007169 -0.013771 Rot= 0.999941 0.006765 -0.000607 0.008431 Ang= 1.24 deg. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1207 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1212. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1206 991. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.020270904 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004426868 0.007996925 -0.002739382 2 6 0.000049172 0.000057256 -0.000016005 3 1 0.000007794 -0.000000928 -0.000004149 4 1 0.000016027 0.000007229 -0.000001356 5 1 -0.000000577 0.000010697 0.000009985 6 6 -0.000014217 -0.000011202 0.000017232 7 1 -0.000009670 -0.000007546 0.000002910 8 1 -0.000008054 0.000009227 0.000012817 9 1 0.000006648 0.000014700 0.000003389 10 6 0.000005414 0.000005437 0.000002443 11 1 -0.000022646 -0.000028922 0.000000020 12 1 -0.000011567 -0.000021531 -0.000009130 13 1 -0.000025429 -0.000011570 0.000013166 14 17 -0.004419763 -0.008019770 0.002708059 ------------------------------------------------------------------- Cartesian Forces: Max 0.008019770 RMS 0.002083082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009549000 RMS 0.001193642 Search for a local minimum. Step number 14 out of a maximum of 74 on scan point 48 out of 51 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 6 7 8 9 10 11 12 13 14 DE= -4.00D-04 DEPred=-1.29D-06 R= 3.11D+02 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 8.4853D-01 1.7825D+00 Trust test= 3.11D+02 RLast= 5.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00027 0.00086 0.00139 0.01832 0.02434 Eigenvalues --- 0.03722 0.04918 0.05038 0.05623 0.05658 Eigenvalues --- 0.05926 0.06978 0.15287 0.15673 0.15912 Eigenvalues --- 0.15962 0.16010 0.16091 0.16304 0.16496 Eigenvalues --- 0.17834 0.23702 0.24942 0.29965 0.30129 Eigenvalues --- 0.33218 0.33723 0.33966 0.34259 0.34296 Eigenvalues --- 0.34310 0.34349 0.34372 0.34423 0.35839 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-1.71000988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00125 -0.00125 Iteration 1 RMS(Cart)= 0.00082425 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78332 0.00001 -0.00001 0.00002 0.00001 2.78333 R2 2.78367 0.00001 -0.00000 0.00003 0.00003 2.78370 R3 2.78375 0.00000 0.00000 -0.00007 -0.00006 2.78369 R4 6.05468 -0.00955 0.00000 0.00000 0.00000 6.05468 R5 2.06018 -0.00000 0.00000 -0.00003 -0.00003 2.06016 R6 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 R7 2.09015 0.00001 -0.00001 0.00004 0.00004 2.09019 R8 2.06392 0.00000 0.00000 0.00002 0.00002 2.06395 R9 2.08960 -0.00000 -0.00000 -0.00004 -0.00004 2.08956 R10 2.06010 0.00000 -0.00000 -0.00000 -0.00001 2.06010 R11 2.06041 0.00000 -0.00000 0.00001 0.00001 2.06042 R12 2.06354 -0.00000 -0.00000 -0.00005 -0.00005 2.06349 R13 2.09033 0.00001 0.00001 0.00009 0.00010 2.09043 A1 2.08784 0.00001 0.00000 -0.00002 -0.00001 2.08783 A2 2.08785 0.00000 -0.00001 0.00004 0.00003 2.08788 A3 1.63052 -0.00001 0.00003 -0.00032 -0.00029 1.63023 A4 2.08654 -0.00001 0.00000 -0.00006 -0.00006 2.08649 A5 1.63317 0.00001 0.00001 0.00078 0.00079 1.63396 A6 1.63952 0.00000 -0.00003 -0.00030 -0.00033 1.63919 A7 1.97751 0.00001 -0.00002 0.00015 0.00013 1.97764 A8 1.95059 0.00001 -0.00000 0.00004 0.00004 1.95063 A9 1.84056 -0.00001 0.00001 -0.00016 -0.00014 1.84042 A10 1.94738 -0.00000 -0.00001 0.00010 0.00009 1.94747 A11 1.88538 -0.00000 -0.00001 0.00007 0.00006 1.88544 A12 1.85356 -0.00000 0.00004 -0.00026 -0.00022 1.85334 A13 1.94939 0.00000 -0.00002 -0.00007 -0.00009 1.94930 A14 1.84156 0.00000 0.00001 0.00010 0.00011 1.84167 A15 1.97819 0.00000 0.00001 0.00002 0.00004 1.97822 A16 1.85274 -0.00000 -0.00000 -0.00012 -0.00013 1.85261 A17 1.94617 -0.00000 -0.00001 -0.00004 -0.00004 1.94612 A18 1.88708 0.00000 0.00001 0.00011 0.00012 1.88720 A19 1.97711 0.00000 0.00001 0.00007 0.00008 1.97719 A20 1.95229 0.00001 0.00002 0.00019 0.00020 1.95249 A21 1.83904 -0.00001 -0.00002 -0.00031 -0.00034 1.83870 A22 1.94788 -0.00000 0.00001 0.00014 0.00015 1.94804 A23 1.88372 -0.00000 -0.00001 -0.00021 -0.00021 1.88350 A24 1.85476 0.00000 -0.00001 0.00007 0.00007 1.85483 D1 -2.94665 -0.00001 0.00022 -0.00110 -0.00088 -2.94754 D2 -0.72853 0.00000 0.00018 -0.00080 -0.00061 -0.72914 D3 1.27798 -0.00000 0.00023 -0.00117 -0.00093 1.27705 D4 0.41435 -0.00001 0.00022 -0.00091 -0.00068 0.41367 D5 2.63248 0.00000 0.00019 -0.00060 -0.00041 2.63207 D6 -1.64420 -0.00000 0.00024 -0.00098 -0.00073 -1.64493 D7 -1.26983 -0.00000 0.00024 -0.00038 -0.00014 -1.26996 D8 0.94830 0.00001 0.00021 -0.00008 0.00013 0.94843 D9 2.95481 0.00001 0.00026 -0.00045 -0.00019 2.95462 D10 2.60952 -0.00000 -0.00008 -0.00140 -0.00148 2.60804 D11 -1.66814 -0.00000 -0.00009 -0.00153 -0.00161 -1.66975 D12 0.39349 -0.00000 -0.00006 -0.00132 -0.00138 0.39212 D13 -0.75132 -0.00000 -0.00009 -0.00158 -0.00167 -0.75299 D14 1.25421 -0.00001 -0.00010 -0.00171 -0.00180 1.25240 D15 -2.96735 -0.00000 -0.00007 -0.00150 -0.00157 -2.96891 D16 0.93423 0.00001 -0.00012 -0.00149 -0.00160 0.93263 D17 2.93975 0.00000 -0.00012 -0.00161 -0.00173 2.93802 D18 -1.28180 0.00001 -0.00010 -0.00140 -0.00150 -1.28330 D19 -2.93786 0.00000 0.00001 0.00038 0.00039 -2.93748 D20 -0.71794 0.00001 0.00004 0.00079 0.00083 -0.71710 D21 1.28996 0.00001 0.00003 0.00079 0.00082 1.29078 D22 0.42298 0.00000 0.00002 0.00056 0.00058 0.42356 D23 2.64291 0.00001 0.00005 0.00098 0.00103 2.64394 D24 -1.63238 0.00001 0.00004 0.00098 0.00102 -1.63136 D25 -1.25889 -0.00002 0.00002 -0.00016 -0.00014 -1.25903 D26 0.96104 -0.00001 0.00005 0.00025 0.00031 0.96135 D27 2.96894 -0.00001 0.00004 0.00025 0.00029 2.96923 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002777 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.991044D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194593 -0.349865 0.120104 2 6 0 -0.022945 -0.060406 1.554020 3 1 0 1.002738 -0.189063 1.900332 4 1 0 -0.415673 0.923737 1.818265 5 1 0 -0.657254 -0.797300 2.081329 6 6 0 -1.455892 0.011226 -0.549726 7 1 0 -1.298403 0.254313 -1.602813 8 1 0 -2.072143 -0.906756 -0.534856 9 1 0 -2.007775 0.798621 -0.036037 10 6 0 0.763427 -1.235534 -0.563786 11 1 0 0.664914 -1.220557 -1.649548 12 1 0 1.791407 -1.042017 -0.250469 13 1 0 0.519698 -2.256292 -0.214013 14 17 0 1.296336 2.334186 -0.795655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472875 0.000000 3 H 2.151434 1.090188 0.000000 4 H 2.134171 1.092062 1.804702 0.000000 5 H 2.064135 1.106081 1.777156 1.757707 0.000000 6 C 1.473069 2.546411 3.476745 2.742647 2.866005 7 H 2.133511 3.419273 4.214719 3.595985 3.884567 8 H 2.065017 3.046132 3.987495 3.410539 2.976292 9 H 2.151982 2.684354 3.713250 2.447218 2.975585 10 C 1.473064 2.546450 2.687796 3.424455 3.034306 11 H 2.151402 3.475909 3.712109 4.217985 3.980794 12 H 2.135555 2.740732 2.444478 3.607638 3.390149 13 H 2.063083 2.870944 2.996201 3.888144 2.963523 14 Cl 3.204000 3.604934 3.704232 3.428253 4.679718 6 7 8 9 10 6 C 0.000000 7 H 1.092193 0.000000 8 H 1.105747 1.757067 0.000000 9 H 1.090157 1.803958 1.777997 0.000000 10 C 2.545581 2.747792 2.854713 3.477911 0.000000 11 H 2.687883 2.456021 2.971951 3.718032 1.090325 12 H 3.426926 3.613341 3.876363 4.227021 1.091952 13 H 3.026102 3.396674 2.939698 3.968915 1.106206 14 Cl 3.609901 3.421995 4.681706 3.721845 3.616719 11 12 13 14 11 H 0.000000 12 H 1.805072 0.000000 13 H 1.776119 1.758703 0.000000 14 Cl 3.709990 3.455586 4.691905 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4476159 1.7060706 1.7056772 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 209.3191645917 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194593 -0.349865 0.120104 2 C 2 1.9255 1.100 -0.022945 -0.060406 1.554020 3 H 3 1.4430 1.100 1.002738 -0.189063 1.900332 4 H 4 1.4430 1.100 -0.415673 0.923737 1.818265 5 H 5 1.4430 1.100 -0.657254 -0.797300 2.081329 6 C 6 1.9255 1.100 -1.455892 0.011226 -0.549726 7 H 7 1.4430 1.100 -1.298403 0.254313 -1.602813 8 H 8 1.4430 1.100 -2.072143 -0.906756 -0.534856 9 H 9 1.4430 1.100 -2.007775 0.798621 -0.036037 10 C 10 1.9255 1.100 0.763427 -1.235534 -0.563786 11 H 11 1.4430 1.100 0.664914 -1.220557 -1.649548 12 H 12 1.4430 1.100 1.791407 -1.042017 -0.250469 13 H 13 1.4430 1.100 0.519698 -2.256292 -0.214013 14 Cl 14 1.9735 1.100 1.296336 2.334186 -0.795655 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000418 -0.000049 0.000080 Rot= 1.000000 0.000009 0.000028 0.000109 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1205. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 794 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 713 461. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.020270943 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004433434 0.008006408 -0.002719764 2 6 0.000019751 0.000027099 -0.000017201 3 1 0.000013640 0.000006272 -0.000008649 4 1 0.000022257 0.000017215 -0.000010729 5 1 0.000006979 0.000011985 0.000010052 6 6 -0.000013607 -0.000003492 0.000019855 7 1 -0.000003862 -0.000006185 0.000001068 8 1 -0.000008363 0.000009627 0.000014220 9 1 0.000008913 0.000018898 0.000001837 10 6 -0.000015618 -0.000040977 0.000009548 11 1 -0.000019145 -0.000017198 0.000000122 12 1 -0.000005479 -0.000014575 -0.000010979 13 1 -0.000011112 0.000000926 0.000006045 14 17 -0.004427790 -0.008016004 0.002704575 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016004 RMS 0.002083604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009548576 RMS 0.001193581 Search for a local minimum. Step number 15 out of a maximum of 74 on scan point 48 out of 51 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 6 7 8 9 10 11 12 13 14 15 DE= -3.94D-08 DEPred=-3.99D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.63D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 0 1 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00014 0.00098 0.00140 0.01876 0.02238 Eigenvalues --- 0.03512 0.04867 0.04974 0.05601 0.05642 Eigenvalues --- 0.05897 0.06871 0.15264 0.15771 0.15882 Eigenvalues --- 0.15974 0.16077 0.16088 0.16275 0.16622 Eigenvalues --- 0.18065 0.23660 0.24826 0.29984 0.30724 Eigenvalues --- 0.33522 0.33767 0.33923 0.34254 0.34292 Eigenvalues --- 0.34293 0.34358 0.34393 0.34412 0.35956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-9.80301326D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21844 -0.22291 0.00447 Iteration 1 RMS(Cart)= 0.00062355 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78333 -0.00001 0.00002 -0.00008 -0.00006 2.78328 R2 2.78370 0.00000 0.00001 -0.00002 -0.00002 2.78368 R3 2.78369 0.00001 -0.00002 0.00004 0.00002 2.78371 R4 6.05468 -0.00955 0.00000 0.00000 0.00000 6.05468 R5 2.06016 0.00000 -0.00002 0.00001 -0.00001 2.06015 R6 2.06370 -0.00000 0.00001 -0.00000 0.00001 2.06371 R7 2.09019 0.00001 0.00003 -0.00001 0.00002 2.09021 R8 2.06395 0.00000 -0.00001 0.00003 0.00002 2.06396 R9 2.08956 -0.00000 -0.00001 0.00001 0.00000 2.08956 R10 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R11 2.06042 0.00000 0.00002 -0.00002 -0.00000 2.06041 R12 2.06349 0.00000 0.00000 0.00002 0.00002 2.06351 R13 2.09043 -0.00001 -0.00000 -0.00002 -0.00003 2.09040 A1 2.08783 0.00000 -0.00002 0.00002 0.00000 2.08783 A2 2.08788 0.00000 0.00004 -0.00005 -0.00001 2.08788 A3 1.63023 -0.00001 -0.00016 -0.00007 -0.00023 1.63000 A4 2.08649 -0.00000 -0.00003 0.00006 0.00003 2.08651 A5 1.63396 0.00001 0.00014 -0.00012 0.00002 1.63398 A6 1.63919 0.00000 0.00003 0.00007 0.00010 1.63929 A7 1.97764 0.00000 0.00011 -0.00007 0.00004 1.97768 A8 1.95063 -0.00000 0.00002 -0.00013 -0.00011 1.95051 A9 1.84042 -0.00000 -0.00008 0.00011 0.00003 1.84044 A10 1.94747 0.00000 0.00005 -0.00006 -0.00001 1.94746 A11 1.88544 0.00000 0.00006 0.00003 0.00008 1.88552 A12 1.85334 0.00000 -0.00019 0.00016 -0.00003 1.85331 A13 1.94930 -0.00001 0.00005 -0.00019 -0.00014 1.94916 A14 1.84167 0.00000 -0.00001 0.00006 0.00005 1.84173 A15 1.97822 0.00000 -0.00003 0.00009 0.00006 1.97828 A16 1.85261 -0.00000 -0.00002 -0.00005 -0.00006 1.85255 A17 1.94612 0.00000 0.00001 -0.00003 -0.00002 1.94610 A18 1.88720 0.00000 -0.00002 0.00013 0.00011 1.88732 A19 1.97719 -0.00000 -0.00001 0.00005 0.00004 1.97723 A20 1.95249 0.00000 -0.00002 -0.00007 -0.00008 1.95240 A21 1.83870 0.00001 0.00001 0.00005 0.00006 1.83876 A22 1.94804 -0.00000 0.00001 -0.00003 -0.00002 1.94801 A23 1.88350 -0.00000 -0.00002 0.00013 0.00010 1.88361 A24 1.85483 -0.00000 0.00004 -0.00012 -0.00009 1.85474 D1 -2.94754 0.00000 -0.00097 0.00037 -0.00060 -2.94814 D2 -0.72914 0.00000 -0.00079 0.00012 -0.00067 -0.72981 D3 1.27705 0.00000 -0.00105 0.00031 -0.00074 1.27630 D4 0.41367 -0.00000 -0.00095 0.00022 -0.00073 0.41294 D5 2.63207 -0.00000 -0.00077 -0.00003 -0.00080 2.63126 D6 -1.64493 0.00000 -0.00103 0.00016 -0.00087 -1.64581 D7 -1.26996 0.00000 -0.00090 0.00019 -0.00071 -1.27068 D8 0.94843 0.00000 -0.00072 -0.00006 -0.00078 0.94765 D9 2.95462 0.00000 -0.00098 0.00012 -0.00085 2.95377 D10 2.60804 -0.00000 -0.00004 -0.00060 -0.00063 2.60740 D11 -1.66975 -0.00001 -0.00004 -0.00071 -0.00075 -1.67050 D12 0.39212 -0.00000 -0.00008 -0.00047 -0.00054 0.39157 D13 -0.75299 -0.00000 -0.00005 -0.00046 -0.00051 -0.75350 D14 1.25240 -0.00000 -0.00004 -0.00058 -0.00062 1.25179 D15 -2.96891 0.00000 -0.00008 -0.00033 -0.00042 -2.96933 D16 0.93263 0.00001 0.00006 -0.00044 -0.00038 0.93224 D17 2.93802 0.00000 0.00007 -0.00056 -0.00049 2.93753 D18 -1.28330 0.00001 0.00002 -0.00031 -0.00029 -1.28359 D19 -2.93748 0.00001 0.00004 -0.00097 -0.00093 -2.93840 D20 -0.71710 0.00000 0.00003 -0.00103 -0.00100 -0.71810 D21 1.29078 0.00000 0.00007 -0.00118 -0.00111 1.28967 D22 0.42356 0.00000 0.00005 -0.00111 -0.00106 0.42250 D23 2.64394 -0.00000 0.00004 -0.00117 -0.00113 2.64280 D24 -1.63136 0.00000 0.00008 -0.00132 -0.00124 -1.63260 D25 -1.25903 -0.00000 -0.00012 -0.00102 -0.00114 -1.26016 D26 0.96135 -0.00001 -0.00013 -0.00108 -0.00121 0.96014 D27 2.96923 -0.00001 -0.00009 -0.00123 -0.00132 2.96792 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-8.248564D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4729 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4731 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4731 -DE/DX = 0.0 ! ! R4 R(1,14) 3.204 -DE/DX = -0.0095 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1057 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6237 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.627 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.405 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5468 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.619 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.9189 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3103 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7627 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.448 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5818 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0278 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.1883 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6866 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.5202 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.3438 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.147 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5046 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1288 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.2848 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8694 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3498 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.6143 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9169 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.2737 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.8815 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.7767 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.1693 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 23.7016 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 150.8063 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -94.2476 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -72.7636 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 54.3411 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 169.2872 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 149.4296 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -95.6696 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 22.4666 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.1433 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.7575 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.1063 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 53.4355 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 168.3363 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -73.5274 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.3049 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.087 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.9565 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 24.2684 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 151.4864 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -93.4702 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -72.1368 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 55.0811 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 170.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195579 -0.351630 0.120664 2 6 0 -0.023853 -0.062132 1.554531 3 1 0 1.001698 -0.191434 1.900982 4 1 0 -0.415907 0.922358 1.818504 5 1 0 -0.658819 -0.798437 2.081897 6 6 0 -1.456860 0.009548 -0.549135 7 1 0 -1.299144 0.253168 -1.602075 8 1 0 -2.072930 -0.908566 -0.534933 9 1 0 -2.008963 0.796638 -0.035213 10 6 0 0.762439 -1.237290 -0.563261 11 1 0 0.663282 -1.223076 -1.648972 12 1 0 1.790508 -1.042977 -0.250695 13 1 0 0.519579 -2.257930 -0.212583 14 17 0 1.308389 2.356054 -0.802564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472846 0.000000 3 H 2.151435 1.090185 0.000000 4 H 2.134069 1.092066 1.804700 0.000000 5 H 2.064137 1.106092 1.777217 1.757702 0.000000 6 C 1.473061 2.546382 3.476777 2.742722 2.865665 7 H 2.133415 3.419056 4.214612 3.595592 3.884267 8 H 2.065050 3.046478 3.987644 3.411257 2.976514 9 H 2.152017 2.684294 3.713384 2.447428 2.974778 10 C 1.473074 2.546428 2.687667 3.424235 3.034704 11 H 2.151435 3.475972 3.712275 4.217929 3.980911 12 H 2.135512 2.740950 2.444803 3.607269 3.391163 13 H 2.063125 2.870460 2.994997 3.887760 2.963677 14 Cl 3.232000 3.630206 3.727321 3.449446 4.705405 6 7 8 9 10 6 C 0.000000 7 H 1.092203 0.000000 8 H 1.105747 1.757032 0.000000 9 H 1.090158 1.803956 1.778070 0.000000 10 C 2.545603 2.747858 2.854502 3.477983 0.000000 11 H 2.687751 2.456137 2.971003 3.718112 1.090322 12 H 3.426700 3.612778 3.876211 4.226889 1.091962 13 H 3.026720 3.397654 2.940373 3.969303 1.106193 14 Cl 3.635509 3.443919 4.707727 3.745054 3.642452 11 12 13 14 11 H 0.000000 12 H 1.805063 0.000000 13 H 1.776172 1.758643 0.000000 14 Cl 3.733999 3.477127 4.717961 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4476504 1.6833115 1.6829453 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.7323096692 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.195579 -0.351630 0.120664 2 C 2 1.9255 1.100 -0.023853 -0.062132 1.554531 3 H 3 1.4430 1.100 1.001698 -0.191434 1.900982 4 H 4 1.4430 1.100 -0.415907 0.922358 1.818504 5 H 5 1.4430 1.100 -0.658819 -0.798437 2.081897 6 C 6 1.9255 1.100 -1.456860 0.009548 -0.549135 7 H 7 1.4430 1.100 -1.299144 0.253168 -1.602075 8 H 8 1.4430 1.100 -2.072930 -0.908566 -0.534933 9 H 9 1.4430 1.100 -2.008963 0.796638 -0.035213 10 C 10 1.9255 1.100 0.762439 -1.237290 -0.563261 11 H 11 1.4430 1.100 0.663282 -1.223076 -1.648972 12 H 12 1.4430 1.100 1.790508 -1.042977 -0.250695 13 H 13 1.4430 1.100 0.519579 -2.257930 -0.212583 14 Cl 14 1.9735 1.100 1.308389 2.356054 -0.802564 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006559 0.011874 -0.003888 Rot= 1.000000 -0.000053 0.000020 -0.000006 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 893 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 698 504. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -618.019770712 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003869579 0.006969213 -0.002374356 2 6 0.000252512 0.000231071 -0.000286328 3 1 0.000017994 -0.000019690 0.000007290 4 1 -0.000035289 0.000054319 0.000030330 5 1 -0.000027925 0.000034617 -0.000036914 6 6 0.000282115 0.000285934 0.000092043 7 1 -0.000009796 -0.000022044 -0.000068659 8 1 0.000047494 -0.000012648 -0.000002176 9 1 -0.000014060 0.000002414 0.000020038 10 6 -0.000015855 0.000380117 -0.000080841 11 1 -0.000033693 -0.000046457 -0.000013630 12 1 0.000043096 -0.000026380 0.000022039 13 1 -0.000020164 0.000024854 0.000057720 14 17 -0.004356008 -0.007855320 0.002633443 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855320 RMS 0.001935543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009360243 RMS 0.001171902 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00014 0.00098 0.00140 0.01876 0.02238 Eigenvalues --- 0.03512 0.04867 0.04974 0.05601 0.05642 Eigenvalues --- 0.05896 0.06871 0.15264 0.15771 0.15882 Eigenvalues --- 0.15974 0.16077 0.16088 0.16275 0.16622 Eigenvalues --- 0.18064 0.23661 0.24827 0.29984 0.30724 Eigenvalues --- 0.33522 0.33767 0.33923 0.34254 0.34292 Eigenvalues --- 0.34293 0.34358 0.34393 0.34412 0.35956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34009088D-05 EMin= 1.44729869D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04627757 RMS(Int)= 0.00146885 Iteration 2 RMS(Cart)= 0.00149124 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78328 -0.00020 0.00000 -0.00211 -0.00211 2.78116 R2 2.78368 -0.00022 0.00000 -0.00147 -0.00147 2.78221 R3 2.78371 -0.00020 0.00000 -0.00104 -0.00104 2.78267 R4 6.10759 -0.00936 0.00000 0.00000 0.00000 6.10759 R5 2.06015 0.00001 0.00000 -0.00033 -0.00033 2.05982 R6 2.06371 0.00006 0.00000 0.00120 0.00120 2.06490 R7 2.09021 -0.00001 0.00000 -0.00032 -0.00032 2.08989 R8 2.06396 0.00007 0.00000 0.00137 0.00137 2.06533 R9 2.08956 -0.00002 0.00000 -0.00046 -0.00046 2.08910 R10 2.06010 0.00001 0.00000 -0.00034 -0.00034 2.05976 R11 2.06041 0.00002 0.00000 -0.00036 -0.00036 2.06005 R12 2.06351 0.00005 0.00000 0.00108 0.00108 2.06459 R13 2.09040 -0.00001 0.00000 -0.00057 -0.00057 2.08983 A1 2.08783 0.00001 0.00000 0.00041 0.00038 2.08821 A2 2.08788 0.00001 0.00000 0.00114 0.00112 2.08899 A3 1.63000 -0.00004 0.00000 -0.00570 -0.00570 1.62430 A4 2.08651 0.00001 0.00000 0.00090 0.00088 2.08739 A5 1.63398 -0.00006 0.00000 -0.00513 -0.00513 1.62885 A6 1.63929 -0.00004 0.00000 -0.00035 -0.00034 1.63895 A7 1.97768 0.00003 0.00000 0.00322 0.00320 1.98088 A8 1.95051 0.00003 0.00000 -0.00828 -0.00829 1.94223 A9 1.84044 -0.00009 0.00000 0.00352 0.00350 1.84394 A10 1.94746 0.00000 0.00000 -0.00096 -0.00096 1.94650 A11 1.88552 0.00003 0.00000 0.00739 0.00736 1.89288 A12 1.85331 -0.00001 0.00000 -0.00447 -0.00448 1.84883 A13 1.94916 0.00001 0.00000 -0.00876 -0.00876 1.94040 A14 1.84173 -0.00007 0.00000 0.00376 0.00373 1.84546 A15 1.97828 0.00002 0.00000 0.00358 0.00356 1.98184 A16 1.85255 -0.00000 0.00000 -0.00509 -0.00509 1.84746 A17 1.94610 0.00001 0.00000 -0.00110 -0.00110 1.94501 A18 1.88732 0.00003 0.00000 0.00799 0.00795 1.89526 A19 1.97723 0.00003 0.00000 0.00324 0.00324 1.98047 A20 1.95240 0.00002 0.00000 -0.00543 -0.00544 1.94697 A21 1.83876 -0.00008 0.00000 0.00176 0.00175 1.84051 A22 1.94801 0.00000 0.00000 -0.00013 -0.00012 1.94789 A23 1.88361 0.00002 0.00000 0.00605 0.00603 1.88964 A24 1.85474 0.00000 0.00000 -0.00546 -0.00547 1.84927 D1 -2.94814 0.00005 0.00000 -0.04794 -0.04793 -2.99607 D2 -0.72981 0.00010 0.00000 -0.05357 -0.05357 -0.78338 D3 1.27630 0.00006 0.00000 -0.06091 -0.06092 1.21538 D4 0.41294 -0.00010 0.00000 -0.06068 -0.06067 0.35227 D5 2.63126 -0.00004 0.00000 -0.06630 -0.06630 2.56496 D6 -1.64581 -0.00009 0.00000 -0.07365 -0.07366 -1.71947 D7 -1.27068 -0.00003 0.00000 -0.05712 -0.05711 -1.32778 D8 0.94765 0.00002 0.00000 -0.06274 -0.06274 0.88491 D9 2.95377 -0.00003 0.00000 -0.07009 -0.07010 2.88367 D10 2.60740 -0.00006 0.00000 -0.07363 -0.07363 2.53377 D11 -1.67050 -0.00010 0.00000 -0.08182 -0.08183 -1.75233 D12 0.39157 -0.00009 0.00000 -0.06773 -0.06772 0.32385 D13 -0.75350 0.00009 0.00000 -0.06088 -0.06088 -0.81438 D14 1.25179 0.00005 0.00000 -0.06906 -0.06907 1.18271 D15 -2.96933 0.00005 0.00000 -0.05498 -0.05497 -3.02430 D16 0.93224 0.00002 0.00000 -0.06413 -0.06413 0.86811 D17 2.93753 -0.00002 0.00000 -0.07231 -0.07232 2.86520 D18 -1.28359 -0.00002 0.00000 -0.05823 -0.05822 -1.34181 D19 -2.93840 0.00005 0.00000 -0.04900 -0.04899 -2.98740 D20 -0.71810 0.00009 0.00000 -0.05107 -0.05107 -0.76918 D21 1.28967 0.00005 0.00000 -0.05920 -0.05920 1.23047 D22 0.42250 -0.00010 0.00000 -0.06166 -0.06166 0.36084 D23 2.64280 -0.00006 0.00000 -0.06374 -0.06374 2.57906 D24 -1.63260 -0.00009 0.00000 -0.07187 -0.07187 -1.70447 D25 -1.26016 -0.00002 0.00000 -0.05565 -0.05564 -1.31581 D26 0.96014 0.00002 0.00000 -0.05772 -0.05773 0.90241 D27 2.96792 -0.00001 0.00000 -0.06585 -0.06585 2.90206 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.131504 0.001800 NO RMS Displacement 0.046273 0.001200 NO Predicted change in Energy=-1.296646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199051 -0.359142 0.123109 2 6 0 -0.021612 -0.065211 1.554229 3 1 0 0.992017 -0.245148 1.912415 4 1 0 -0.358879 0.945555 1.796296 5 1 0 -0.707765 -0.749833 2.086717 6 6 0 -1.458505 0.008166 -0.545083 7 1 0 -1.281843 0.316039 -1.578762 8 1 0 -2.049414 -0.924265 -0.604522 9 1 0 -2.038922 0.753303 -0.001083 10 6 0 0.758708 -1.241299 -0.564517 11 1 0 0.624071 -1.269317 -1.645940 12 1 0 1.789905 -1.002900 -0.293546 13 1 0 0.565769 -2.254212 -0.164797 14 17 0 1.299359 2.352557 -0.797368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471728 0.000000 3 H 2.152500 1.090009 0.000000 4 H 2.127753 1.092700 1.804488 0.000000 5 H 2.065717 1.105920 1.781670 1.755109 0.000000 6 C 1.472284 2.545026 3.479731 2.751351 2.839815 7 H 2.127128 3.398406 4.204009 3.555161 3.860231 8 H 2.067040 3.083855 4.005805 3.481101 3.012178 9 H 2.153621 2.675537 3.720884 2.467808 2.896604 10 C 1.472526 2.545813 2.679915 3.406577 3.069385 11 H 2.153017 3.479635 3.721048 4.209612 3.997047 12 H 2.131659 2.752294 2.465173 3.575078 3.459487 13 H 2.063767 2.844608 2.921103 3.865149 2.992384 14 Cl 3.232000 3.622233 3.766359 3.384745 4.687358 6 7 8 9 10 6 C 0.000000 7 H 1.092925 0.000000 8 H 1.105502 1.754042 0.000000 9 H 1.089977 1.803729 1.782831 0.000000 10 C 2.545108 2.760044 2.826244 3.481756 0.000000 11 H 2.679734 2.479995 2.889833 3.726671 1.090132 12 H 3.411406 3.581483 3.852695 4.222523 1.092533 13 H 3.059520 3.466866 2.966698 3.982006 1.105891 14 Cl 3.628447 3.379436 4.689247 3.786265 3.641747 11 12 13 14 11 H 0.000000 12 H 1.805303 0.000000 13 H 1.779663 1.755240 0.000000 14 Cl 3.780749 3.428347 4.707507 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500274 1.6877917 1.6875107 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.9068886643 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.199051 -0.359142 0.123109 2 C 2 1.9255 1.100 -0.021612 -0.065211 1.554229 3 H 3 1.4430 1.100 0.992017 -0.245148 1.912415 4 H 4 1.4430 1.100 -0.358879 0.945555 1.796296 5 H 5 1.4430 1.100 -0.707765 -0.749833 2.086717 6 C 6 1.9255 1.100 -1.458505 0.008166 -0.545083 7 H 7 1.4430 1.100 -1.281843 0.316039 -1.578762 8 H 8 1.4430 1.100 -2.049414 -0.924265 -0.604522 9 H 9 1.4430 1.100 -2.038922 0.753303 -0.001083 10 C 10 1.9255 1.100 0.758708 -1.241299 -0.564517 11 H 11 1.4430 1.100 0.624071 -1.269317 -1.645940 12 H 12 1.4430 1.100 1.789905 -1.002900 -0.293546 13 H 13 1.4430 1.100 0.565769 -2.254212 -0.164797 14 Cl 14 1.9735 1.100 1.299359 2.352557 -0.797368 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.63D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.005454 -0.006019 0.003517 Rot= 1.000000 -0.000533 -0.000446 -0.000493 Ang= -0.10 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4421388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 1193 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 762 613. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019769786 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004126196 0.007210956 -0.002621473 2 6 0.000038428 0.000079755 0.000120547 3 1 0.000039758 0.000011101 0.000027159 4 1 -0.000044211 0.000027927 0.000073335 5 1 0.000101902 0.000080196 -0.000027165 6 6 -0.000015465 -0.000209849 -0.000150567 7 1 -0.000017267 -0.000017435 -0.000031750 8 1 -0.000007796 0.000098793 0.000054599 9 1 0.000090506 0.000038080 0.000043639 10 6 -0.000219623 0.000012460 0.000103157 11 1 0.000011019 0.000078379 -0.000067438 12 1 0.000002131 0.000086641 0.000021896 13 1 -0.000010345 -0.000019322 -0.000005878 14 17 -0.004095232 -0.007477681 0.002459938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477681 RMS 0.001920163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008873114 RMS 0.001111258 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 9.26D-07 DEPred=-1.30D-05 R=-7.14D-02 Trust test=-7.14D-02 RLast= 3.29D-01 DXMaxT set to 4.24D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00098 0.00140 0.01607 0.02161 Eigenvalues --- 0.03520 0.04844 0.05006 0.05616 0.05684 Eigenvalues --- 0.05878 0.06877 0.15283 0.15773 0.15893 Eigenvalues --- 0.15981 0.16085 0.16127 0.16288 0.16637 Eigenvalues --- 0.18052 0.23751 0.24915 0.29982 0.31004 Eigenvalues --- 0.33531 0.33638 0.33925 0.34250 0.34290 Eigenvalues --- 0.34295 0.34356 0.34386 0.34410 0.35540 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.21779088D-06 EMin= 4.64185387D-04 Quartic linear search produced a step of -0.48435. Iteration 1 RMS(Cart)= 0.02414337 RMS(Int)= 0.00039763 Iteration 2 RMS(Cart)= 0.00040375 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78116 0.00024 0.00102 0.00011 0.00113 2.78230 R2 2.78221 -0.00002 0.00071 -0.00033 0.00038 2.78260 R3 2.78267 -0.00026 0.00050 -0.00081 -0.00031 2.78237 R4 6.10759 -0.00887 0.00000 0.00000 0.00000 6.10759 R5 2.05982 0.00004 0.00016 0.00004 0.00020 2.06002 R6 2.06490 0.00004 -0.00058 0.00021 -0.00037 2.06454 R7 2.08989 -0.00011 0.00016 -0.00019 -0.00003 2.08986 R8 2.06533 0.00003 -0.00066 0.00012 -0.00054 2.06479 R9 2.08910 -0.00009 0.00022 -0.00014 0.00009 2.08918 R10 2.05976 -0.00000 0.00017 0.00001 0.00018 2.05993 R11 2.06005 0.00007 0.00017 0.00013 0.00031 2.06036 R12 2.06459 0.00003 -0.00052 0.00009 -0.00043 2.06415 R13 2.08983 0.00001 0.00028 0.00003 0.00031 2.09014 A1 2.08821 0.00007 -0.00018 0.00040 0.00022 2.08843 A2 2.08899 0.00005 -0.00054 0.00072 0.00019 2.08918 A3 1.62430 0.00002 0.00276 -0.00091 0.00184 1.62615 A4 2.08739 -0.00011 -0.00043 -0.00012 -0.00053 2.08686 A5 1.62885 0.00001 0.00248 -0.00185 0.00063 1.62948 A6 1.63895 -0.00006 0.00017 -0.00206 -0.00189 1.63705 A7 1.98088 0.00002 -0.00155 0.00011 -0.00144 1.97945 A8 1.94223 0.00009 0.00401 0.00022 0.00423 1.94646 A9 1.84394 -0.00001 -0.00170 0.00021 -0.00148 1.84247 A10 1.94650 -0.00003 0.00047 0.00014 0.00060 1.94710 A11 1.89288 -0.00003 -0.00356 -0.00013 -0.00368 1.88920 A12 1.84883 -0.00005 0.00217 -0.00061 0.00156 1.85039 A13 1.94040 0.00004 0.00424 0.00012 0.00436 1.94477 A14 1.84546 0.00008 -0.00181 0.00063 -0.00118 1.84428 A15 1.98184 -0.00016 -0.00172 -0.00077 -0.00248 1.97936 A16 1.84746 -0.00001 0.00247 0.00012 0.00259 1.85004 A17 1.94501 0.00004 0.00053 0.00014 0.00067 1.94568 A18 1.89526 0.00002 -0.00385 -0.00016 -0.00400 1.89126 A19 1.98047 -0.00004 -0.00157 -0.00039 -0.00196 1.97851 A20 1.94697 -0.00013 0.00263 -0.00025 0.00238 1.94935 A21 1.84051 0.00007 -0.00085 0.00048 -0.00036 1.84014 A22 1.94789 0.00004 0.00006 0.00003 0.00009 1.94798 A23 1.88964 0.00003 -0.00292 -0.00016 -0.00308 1.88656 A24 1.84927 0.00005 0.00265 0.00039 0.00304 1.85231 D1 -2.99607 -0.00001 0.02322 0.00345 0.02666 -2.96941 D2 -0.78338 0.00004 0.02594 0.00390 0.02984 -0.75353 D3 1.21538 0.00002 0.02951 0.00340 0.03292 1.24830 D4 0.35227 -0.00004 0.02939 -0.00200 0.02738 0.37965 D5 2.56496 0.00001 0.03211 -0.00155 0.03056 2.59552 D6 -1.71947 -0.00001 0.03568 -0.00205 0.03363 -1.68583 D7 -1.32778 0.00002 0.02766 0.00082 0.02848 -1.29931 D8 0.88491 0.00007 0.03039 0.00127 0.03166 0.91657 D9 2.88367 0.00005 0.03395 0.00078 0.03473 2.91840 D10 2.53377 -0.00001 0.03566 -0.00102 0.03464 2.56841 D11 -1.75233 0.00004 0.03963 -0.00047 0.03916 -1.71316 D12 0.32385 0.00003 0.03280 -0.00069 0.03211 0.35596 D13 -0.81438 0.00004 0.02949 0.00453 0.03401 -0.78037 D14 1.18271 0.00009 0.03346 0.00507 0.03853 1.22124 D15 -3.02430 0.00008 0.02662 0.00485 0.03148 -2.99282 D16 0.86811 -0.00004 0.03106 0.00106 0.03212 0.90024 D17 2.86520 0.00000 0.03503 0.00161 0.03664 2.90185 D18 -1.34181 -0.00000 0.02820 0.00139 0.02959 -1.31222 D19 -2.98740 0.00009 0.02373 0.00739 0.03112 -2.95628 D20 -0.76918 0.00000 0.02474 0.00689 0.03163 -0.73755 D21 1.23047 0.00003 0.02867 0.00750 0.03617 1.26664 D22 0.36084 0.00003 0.02987 0.00188 0.03174 0.39259 D23 2.57906 -0.00005 0.03087 0.00138 0.03226 2.61132 D24 -1.70447 -0.00002 0.03481 0.00199 0.03680 -1.66767 D25 -1.31581 0.00008 0.02695 0.00523 0.03218 -1.28363 D26 0.90241 -0.00001 0.02796 0.00473 0.03269 0.93510 D27 2.90206 0.00002 0.03190 0.00534 0.03723 2.93930 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.065768 0.001800 NO RMS Displacement 0.024142 0.001200 NO Predicted change in Energy=-1.003276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198231 -0.357566 0.122845 2 6 0 -0.022584 -0.063562 1.554789 3 1 0 0.997623 -0.217554 1.906659 4 1 0 -0.387781 0.934798 1.806733 5 1 0 -0.683100 -0.773377 2.086677 6 6 0 -1.457488 0.008258 -0.546979 7 1 0 -1.288985 0.283655 -1.590829 8 1 0 -2.063157 -0.916341 -0.569719 9 1 0 -2.022355 0.775851 -0.017850 10 6 0 0.760559 -1.239030 -0.563885 11 1 0 0.645378 -1.241764 -1.648074 12 1 0 1.789981 -1.023166 -0.269231 13 1 0 0.541878 -2.257725 -0.192674 14 17 0 1.302102 2.351815 -0.801316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472329 0.000000 3 H 2.152130 1.090114 0.000000 4 H 2.131106 1.092505 1.804783 0.000000 5 H 2.065099 1.105904 1.779375 1.755974 0.000000 6 C 1.472487 2.545886 3.478348 2.746400 2.854256 7 H 2.130161 3.408700 4.208588 3.574854 3.874076 8 H 2.066355 3.066708 3.998641 3.446901 2.996905 9 H 2.152175 2.678971 3.716296 2.454832 2.936451 10 C 1.472364 2.546334 2.683879 3.415266 3.053927 11 H 2.151659 3.477451 3.716075 4.211951 3.991567 12 H 2.133011 2.744682 2.451804 3.589693 3.424738 13 H 2.063472 2.861222 2.962634 3.879960 2.983170 14 Cl 3.232000 3.624924 3.745330 3.415489 4.695568 6 7 8 9 10 6 C 0.000000 7 H 1.092639 0.000000 8 H 1.105548 1.755562 0.000000 9 H 1.090069 1.803983 1.780376 0.000000 10 C 2.544749 2.752056 2.842100 3.478866 0.000000 11 H 2.682725 2.464130 2.933413 3.720914 1.090293 12 H 3.418630 3.596447 3.866313 4.222980 1.092303 13 H 3.042643 3.430088 2.954265 3.975982 1.106056 14 Cl 3.629364 3.407983 4.696749 3.761582 3.639205 11 12 13 14 11 H 0.000000 12 H 1.805300 0.000000 13 H 1.777942 1.757201 0.000000 14 Cl 3.749946 3.451325 4.711289 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4488776 1.6873591 1.6867840 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.8664743065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198231 -0.357566 0.122845 2 C 2 1.9255 1.100 -0.022584 -0.063562 1.554789 3 H 3 1.4430 1.100 0.997623 -0.217554 1.906659 4 H 4 1.4430 1.100 -0.387781 0.934798 1.806733 5 H 5 1.4430 1.100 -0.683100 -0.773377 2.086677 6 C 6 1.9255 1.100 -1.457488 0.008258 -0.546979 7 H 7 1.4430 1.100 -1.288985 0.283655 -1.590829 8 H 8 1.4430 1.100 -2.063157 -0.916341 -0.569719 9 H 9 1.4430 1.100 -2.022355 0.775851 -0.017850 10 C 10 1.9255 1.100 0.760559 -1.239030 -0.563885 11 H 11 1.4430 1.100 0.645378 -1.241764 -1.648074 12 H 12 1.4430 1.100 1.789981 -1.023166 -0.269231 13 H 13 1.4430 1.100 0.541878 -2.257725 -0.192674 14 Cl 14 1.9735 1.100 1.302102 2.351815 -0.801316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.68D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.003711 -0.004895 0.001771 Rot= 1.000000 -0.000056 -0.000347 -0.000306 Ang= -0.05 deg. B after Tr= 0.001746 0.001118 -0.001751 Rot= 1.000000 0.000475 0.000095 0.000188 Ang= 0.06 deg. 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. Inv3: Mode=1 IEnd= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1180. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1212 1069. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1214 1099. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019778344 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004207922 0.007658431 -0.002557439 2 6 0.000053071 0.000061432 -0.000056049 3 1 0.000000222 -0.000003925 -0.000007247 4 1 0.000012661 -0.000014263 -0.000014990 5 1 -0.000014606 -0.000006424 0.000009857 6 6 -0.000023850 0.000051419 0.000021639 7 1 -0.000025309 -0.000027587 0.000022327 8 1 0.000002367 -0.000008539 0.000026843 9 1 -0.000020267 -0.000003449 -0.000008583 10 6 0.000046925 0.000012759 -0.000028219 11 1 -0.000021034 -0.000047896 0.000017272 12 1 -0.000013718 -0.000040991 0.000000043 13 1 -0.000009392 -0.000015853 0.000030699 14 17 -0.004194993 -0.007615115 0.002543848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007658431 RMS 0.001981971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009058505 RMS 0.001132507 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.56D-06 DEPred=-1.00D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 7.1352D-01 5.1494D-01 Trust test= 8.53D-01 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 -1 0 Eigenvalues --- 0.00054 0.00098 0.00142 0.01839 0.02191 Eigenvalues --- 0.03536 0.04855 0.04936 0.05611 0.05677 Eigenvalues --- 0.05860 0.06860 0.15261 0.15775 0.15903 Eigenvalues --- 0.15973 0.16081 0.16169 0.16285 0.16636 Eigenvalues --- 0.18071 0.23746 0.25143 0.29970 0.31188 Eigenvalues --- 0.33553 0.33665 0.33929 0.34255 0.34291 Eigenvalues --- 0.34299 0.34364 0.34400 0.34427 0.35605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94225632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00480 -0.00480 Iteration 1 RMS(Cart)= 0.00075813 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78230 -0.00006 0.00001 -0.00021 -0.00021 2.78209 R2 2.78260 0.00003 0.00000 0.00010 0.00010 2.78270 R3 2.78237 0.00005 -0.00000 0.00021 0.00021 2.78258 R4 6.10759 -0.00906 0.00000 0.00000 0.00000 6.10759 R5 2.06002 -0.00001 0.00000 -0.00002 -0.00001 2.06000 R6 2.06454 -0.00003 -0.00000 -0.00011 -0.00012 2.06442 R7 2.08986 0.00004 -0.00000 0.00015 0.00015 2.09000 R8 2.06479 -0.00002 -0.00000 -0.00006 -0.00006 2.06473 R9 2.08918 0.00000 0.00000 0.00002 0.00002 2.08920 R10 2.05993 -0.00000 0.00000 -0.00002 -0.00001 2.05992 R11 2.06036 -0.00001 0.00000 -0.00004 -0.00004 2.06032 R12 2.06415 -0.00001 -0.00000 -0.00003 -0.00004 2.06412 R13 2.09014 0.00001 0.00000 0.00005 0.00005 2.09020 A1 2.08843 -0.00002 0.00000 -0.00006 -0.00006 2.08837 A2 2.08918 -0.00004 0.00000 -0.00030 -0.00030 2.08888 A3 1.62615 0.00002 0.00001 0.00025 0.00026 1.62640 A4 2.08686 0.00006 -0.00000 0.00014 0.00013 2.08699 A5 1.62948 0.00001 0.00000 0.00050 0.00050 1.62998 A6 1.63705 -0.00001 -0.00001 0.00035 0.00035 1.63740 A7 1.97945 0.00001 -0.00001 0.00007 0.00006 1.97950 A8 1.94646 0.00001 0.00002 0.00031 0.00033 1.94679 A9 1.84247 -0.00004 -0.00001 -0.00050 -0.00051 1.84196 A10 1.94710 0.00001 0.00000 0.00028 0.00028 1.94738 A11 1.88920 0.00001 -0.00002 -0.00025 -0.00027 1.88893 A12 1.85039 0.00001 0.00001 0.00003 0.00003 1.85043 A13 1.94477 0.00001 0.00002 0.00011 0.00013 1.94490 A14 1.84428 -0.00003 -0.00001 -0.00037 -0.00038 1.84391 A15 1.97936 0.00004 -0.00001 0.00036 0.00034 1.97970 A16 1.85004 0.00000 0.00001 -0.00018 -0.00017 1.84987 A17 1.94568 -0.00002 0.00000 0.00006 0.00007 1.94575 A18 1.89126 -0.00001 -0.00002 -0.00004 -0.00006 1.89120 A19 1.97851 0.00002 -0.00001 0.00023 0.00022 1.97873 A20 1.94935 0.00002 0.00001 0.00017 0.00019 1.94953 A21 1.84014 -0.00002 -0.00000 -0.00026 -0.00026 1.83988 A22 1.94798 -0.00001 0.00000 0.00013 0.00013 1.94811 A23 1.88656 -0.00001 -0.00001 -0.00012 -0.00013 1.88643 A24 1.85231 -0.00001 0.00001 -0.00023 -0.00021 1.85210 D1 -2.96941 -0.00002 0.00013 0.00002 0.00015 -2.96926 D2 -0.75353 0.00000 0.00014 0.00071 0.00085 -0.75268 D3 1.24830 -0.00001 0.00016 0.00061 0.00077 1.24907 D4 0.37965 -0.00001 0.00013 0.00125 0.00139 0.38103 D5 2.59552 0.00001 0.00015 0.00194 0.00209 2.59761 D6 -1.68583 0.00000 0.00016 0.00185 0.00201 -1.68382 D7 -1.29931 -0.00001 0.00014 0.00074 0.00087 -1.29843 D8 0.91657 0.00002 0.00015 0.00143 0.00158 0.91815 D9 2.91840 0.00001 0.00017 0.00133 0.00149 2.91990 D10 2.56841 0.00003 0.00017 0.00061 0.00078 2.56919 D11 -1.71316 0.00001 0.00019 0.00024 0.00042 -1.71274 D12 0.35596 0.00000 0.00015 0.00014 0.00030 0.35625 D13 -0.78037 0.00000 0.00016 -0.00068 -0.00051 -0.78088 D14 1.22124 -0.00001 0.00018 -0.00105 -0.00086 1.22038 D15 -2.99282 -0.00002 0.00015 -0.00114 -0.00099 -2.99381 D16 0.90024 0.00000 0.00015 0.00004 0.00019 0.90043 D17 2.90185 -0.00001 0.00018 -0.00033 -0.00016 2.90169 D18 -1.31222 -0.00002 0.00014 -0.00043 -0.00028 -1.31250 D19 -2.95628 -0.00002 0.00015 -0.00155 -0.00140 -2.95768 D20 -0.73755 0.00000 0.00015 -0.00104 -0.00088 -0.73843 D21 1.26664 -0.00002 0.00017 -0.00137 -0.00119 1.26545 D22 0.39259 -0.00000 0.00015 -0.00029 -0.00014 0.39245 D23 2.61132 0.00002 0.00015 0.00022 0.00038 2.61170 D24 -1.66767 0.00001 0.00018 -0.00011 0.00007 -1.66761 D25 -1.28363 -0.00001 0.00015 -0.00109 -0.00094 -1.28457 D26 0.93510 0.00001 0.00016 -0.00058 -0.00042 0.93468 D27 2.93930 -0.00000 0.00018 -0.00091 -0.00073 2.93856 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.560930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198043 -0.356896 0.122602 2 6 0 -0.022526 -0.063409 1.554554 3 1 0 0.997764 -0.216910 1.906374 4 1 0 -0.388853 0.934241 1.807401 5 1 0 -0.682301 -0.774554 2.085747 6 6 0 -1.457556 0.008663 -0.547005 7 1 0 -1.289496 0.283845 -1.590949 8 1 0 -2.062692 -0.916305 -0.569504 9 1 0 -2.022849 0.775969 -0.017931 10 6 0 0.760556 -1.239010 -0.563801 11 1 0 0.645163 -1.242792 -1.647945 12 1 0 1.790097 -1.023417 -0.269438 13 1 0 0.541633 -2.257343 -0.191657 14 17 0 1.302944 2.352213 -0.801301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472219 0.000000 3 H 2.152067 1.090106 0.000000 4 H 2.131195 1.092443 1.804896 0.000000 5 H 2.064675 1.105981 1.779258 1.756009 0.000000 6 C 1.472542 2.545792 3.478297 2.746280 2.854091 7 H 2.130276 3.408810 4.208750 3.575326 3.873885 8 H 2.066124 3.066159 3.998189 3.446148 2.995986 9 H 2.152452 2.679283 3.716566 2.454961 2.937117 10 C 1.472476 2.546112 2.683788 3.415664 3.052485 11 H 2.151894 3.477464 3.716173 4.212847 3.990221 12 H 2.133224 2.744844 2.452020 3.590753 3.423679 13 H 2.063391 2.860223 2.961951 3.879207 2.980478 14 Cl 3.232000 3.625211 3.745001 3.417331 4.696053 6 7 8 9 10 6 C 0.000000 7 H 1.092606 0.000000 8 H 1.105559 1.755432 0.000000 9 H 1.090062 1.803990 1.780341 0.000000 10 C 2.544993 2.752604 2.841637 3.479290 0.000000 11 H 2.683214 2.465112 2.932935 3.721644 1.090274 12 H 3.418989 3.597113 3.865941 4.223696 1.092284 13 H 3.042666 3.430552 2.953585 3.975894 1.106084 14 Cl 3.630049 3.409169 4.697281 3.762860 3.639707 11 12 13 14 11 H 0.000000 12 H 1.805348 0.000000 13 H 1.777866 1.757067 0.000000 14 Cl 3.751472 3.451822 4.711610 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4489571 1.6868988 1.6864582 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.8559677202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198043 -0.356896 0.122602 2 C 2 1.9255 1.100 -0.022526 -0.063409 1.554554 3 H 3 1.4430 1.100 0.997764 -0.216910 1.906374 4 H 4 1.4430 1.100 -0.388853 0.934241 1.807401 5 H 5 1.4430 1.100 -0.682301 -0.774554 2.085747 6 C 6 1.9255 1.100 -1.457556 0.008663 -0.547005 7 H 7 1.4430 1.100 -1.289496 0.283845 -1.590949 8 H 8 1.4430 1.100 -2.062692 -0.916305 -0.569504 9 H 9 1.4430 1.100 -2.022849 0.775969 -0.017931 10 C 10 1.9255 1.100 0.760556 -1.239010 -0.563801 11 H 11 1.4430 1.100 0.645163 -1.242792 -1.647945 12 H 12 1.4430 1.100 1.790097 -1.023417 -0.269438 13 H 13 1.4430 1.100 0.541633 -2.257343 -0.191657 14 Cl 14 1.9735 1.100 1.302944 2.352213 -0.801301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000391 0.000542 -0.000123 Rot= 1.000000 -0.000013 0.000026 0.000069 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1200. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 813 124. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1205 1203. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019778502 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004192785 0.007585800 -0.002598535 2 6 0.000035892 0.000029889 -0.000004196 3 1 0.000009806 0.000013090 -0.000005478 4 1 0.000014428 0.000016849 -0.000005231 5 1 0.000003504 0.000020495 0.000007309 6 6 0.000012952 0.000002235 0.000007461 7 1 -0.000013322 -0.000013487 0.000002232 8 1 -0.000006609 -0.000002481 0.000024545 9 1 0.000006103 0.000006595 0.000005839 10 6 -0.000012400 0.000003636 -0.000003137 11 1 -0.000019590 -0.000021997 0.000004249 12 1 -0.000008059 -0.000012371 -0.000003073 13 1 -0.000010939 -0.000002577 0.000021272 14 17 -0.004204551 -0.007625675 0.002546743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625675 RMS 0.001977239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009072623 RMS 0.001134091 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 49 out of 51 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= -1.58D-07 DEPred=-1.56D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.28D-03 DXMaxT set to 5.15D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00055 0.00097 0.00143 0.01802 0.02232 Eigenvalues --- 0.03619 0.04763 0.04876 0.05603 0.05713 Eigenvalues --- 0.05774 0.06494 0.15224 0.15777 0.15880 Eigenvalues --- 0.15969 0.16062 0.16182 0.16386 0.16751 Eigenvalues --- 0.17598 0.23767 0.24818 0.30017 0.32109 Eigenvalues --- 0.33379 0.33711 0.34001 0.34262 0.34287 Eigenvalues --- 0.34324 0.34373 0.34404 0.34463 0.36143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.18682121D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00499 -0.01352 0.00854 Iteration 1 RMS(Cart)= 0.00029956 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78209 0.00001 -0.00001 0.00001 0.00000 2.78209 R2 2.78270 -0.00002 -0.00000 -0.00003 -0.00003 2.78267 R3 2.78258 -0.00002 0.00000 -0.00003 -0.00002 2.78255 R4 6.10759 -0.00907 0.00000 0.00000 -0.00000 6.10759 R5 2.06000 -0.00000 -0.00000 -0.00001 -0.00001 2.05999 R6 2.06442 -0.00000 0.00000 0.00000 0.00000 2.06442 R7 2.09000 0.00001 0.00000 0.00003 0.00003 2.09003 R8 2.06473 0.00000 0.00000 0.00001 0.00001 2.06474 R9 2.08920 0.00000 -0.00000 -0.00001 -0.00001 2.08920 R10 2.05992 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R11 2.06032 0.00000 -0.00000 0.00000 0.00000 2.06032 R12 2.06412 -0.00000 0.00000 -0.00001 -0.00000 2.06412 R13 2.09020 -0.00000 -0.00000 -0.00000 -0.00001 2.09019 A1 2.08837 -0.00000 -0.00000 -0.00001 -0.00001 2.08836 A2 2.08888 0.00000 -0.00000 0.00004 0.00003 2.08892 A3 1.62640 0.00001 -0.00001 0.00011 0.00009 1.62650 A4 2.08699 0.00000 0.00001 -0.00002 -0.00002 2.08697 A5 1.62998 0.00000 -0.00000 0.00014 0.00014 1.63012 A6 1.63740 -0.00001 0.00002 -0.00027 -0.00025 1.63715 A7 1.97950 0.00001 0.00001 0.00007 0.00009 1.97959 A8 1.94679 0.00001 -0.00003 0.00006 0.00002 1.94681 A9 1.84196 -0.00001 0.00001 -0.00010 -0.00009 1.84187 A10 1.94738 -0.00000 -0.00000 0.00004 0.00004 1.94742 A11 1.88893 0.00000 0.00003 -0.00001 0.00002 1.88895 A12 1.85043 -0.00000 -0.00001 -0.00009 -0.00010 1.85033 A13 1.94490 0.00001 -0.00004 0.00000 -0.00003 1.94486 A14 1.84391 -0.00001 0.00001 0.00001 0.00002 1.84393 A15 1.97970 -0.00000 0.00002 -0.00003 -0.00001 1.97969 A16 1.84987 0.00000 -0.00002 -0.00002 -0.00004 1.84983 A17 1.94575 0.00000 -0.00001 0.00000 -0.00000 1.94574 A18 1.89120 0.00000 0.00003 0.00003 0.00007 1.89127 A19 1.97873 0.00000 0.00002 -0.00001 0.00000 1.97873 A20 1.94953 -0.00000 -0.00002 -0.00001 -0.00003 1.94951 A21 1.83988 -0.00000 0.00000 -0.00000 -0.00000 1.83988 A22 1.94811 0.00000 -0.00000 0.00003 0.00003 1.94813 A23 1.88643 0.00000 0.00003 -0.00001 0.00001 1.88644 A24 1.85210 0.00000 -0.00003 0.00001 -0.00002 1.85208 D1 -2.96926 -0.00001 -0.00023 -0.00006 -0.00028 -2.96955 D2 -0.75268 0.00000 -0.00025 0.00011 -0.00014 -0.75282 D3 1.24907 -0.00000 -0.00028 -0.00002 -0.00029 1.24877 D4 0.38103 -0.00001 -0.00023 -0.00008 -0.00031 0.38072 D5 2.59761 0.00000 -0.00025 0.00009 -0.00016 2.59745 D6 -1.68382 -0.00000 -0.00028 -0.00004 -0.00032 -1.68414 D7 -1.29843 0.00000 -0.00024 0.00017 -0.00007 -1.29851 D8 0.91815 0.00001 -0.00026 0.00034 0.00007 0.91822 D9 2.91990 0.00000 -0.00029 0.00020 -0.00008 2.91981 D10 2.56919 0.00000 -0.00029 -0.00026 -0.00055 2.56863 D11 -1.71274 0.00000 -0.00033 -0.00027 -0.00061 -1.71335 D12 0.35625 0.00000 -0.00027 -0.00024 -0.00051 0.35574 D13 -0.78088 0.00000 -0.00029 -0.00023 -0.00052 -0.78140 D14 1.22038 0.00001 -0.00033 -0.00024 -0.00058 1.21980 D15 -2.99381 0.00000 -0.00027 -0.00021 -0.00048 -2.99429 D16 0.90043 -0.00001 -0.00027 -0.00046 -0.00074 0.89969 D17 2.90169 -0.00001 -0.00031 -0.00048 -0.00079 2.90090 D18 -1.31250 -0.00001 -0.00025 -0.00044 -0.00070 -1.31320 D19 -2.95768 -0.00000 -0.00027 0.00026 -0.00002 -2.95769 D20 -0.73843 0.00000 -0.00027 0.00027 -0.00000 -0.73843 D21 1.26545 -0.00000 -0.00031 0.00028 -0.00003 1.26542 D22 0.39245 -0.00000 -0.00027 0.00023 -0.00004 0.39241 D23 2.61170 -0.00000 -0.00027 0.00025 -0.00003 2.61167 D24 -1.66761 -0.00000 -0.00031 0.00026 -0.00006 -1.66767 D25 -1.28457 0.00000 -0.00028 0.00023 -0.00005 -1.28462 D26 0.93468 0.00000 -0.00028 0.00025 -0.00004 0.93464 D27 2.93856 0.00000 -0.00032 0.00025 -0.00007 2.93849 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-9.094333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4722 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4725 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4725 -DE/DX = 0.0 ! ! R4 R(1,14) 3.232 -DE/DX = -0.0091 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.106 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1056 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6549 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6841 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.186 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5759 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.3912 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4172 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5427 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5365 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5768 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2277 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.0217 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4344 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.6481 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.4284 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9898 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.483 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.358 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.3727 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4175 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.6183 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0844 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.1172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.1262 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.1253 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.5663 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 21.8314 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 148.8323 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -96.4761 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -74.3948 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 52.6061 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 167.2977 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 147.2036 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -98.1327 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 20.4119 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.7411 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.9226 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.5328 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 51.5908 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 166.2545 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -75.2009 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.4625 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.309 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.505 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 22.4857 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 149.6391 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -95.5468 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -73.6003 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 53.5532 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 168.3672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198995 -0.358558 0.123211 2 6 0 -0.023450 -0.065030 1.555153 3 1 0 0.996764 -0.218714 1.907093 4 1 0 -0.389688 0.932659 1.807986 5 1 0 -0.683447 -0.776037 2.086286 6 6 0 -1.458537 0.006924 -0.546345 7 1 0 -1.290420 0.282625 -1.590149 8 1 0 -2.063388 -0.918213 -0.569387 9 1 0 -2.024084 0.773848 -0.016994 10 6 0 0.759612 -1.240603 -0.563244 11 1 0 0.644144 -1.244410 -1.647381 12 1 0 1.789146 -1.024922 -0.268927 13 1 0 0.540802 -2.258943 -0.191059 14 17 0 1.315383 2.373668 -0.809097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472220 0.000000 3 H 2.152122 1.090101 0.000000 4 H 2.131214 1.092446 1.804919 0.000000 5 H 2.064617 1.105997 1.779278 1.755958 0.000000 6 C 1.472525 2.545770 3.478330 2.746325 2.853864 7 H 2.130241 3.408665 4.208712 3.575078 3.873674 8 H 2.066124 3.066421 3.998348 3.446578 2.996173 9 H 2.152430 2.679160 3.716560 2.455000 2.936535 10 C 1.472464 2.546127 2.683853 3.415654 3.052581 11 H 2.151886 3.477476 3.716272 4.212837 3.990255 12 H 2.133194 2.744843 2.452122 3.590684 3.423841 13 H 2.063378 2.860226 2.961871 3.879216 2.980620 14 Cl 3.260000 3.650945 3.768243 3.439898 4.722204 6 7 8 9 10 6 C 0.000000 7 H 1.092611 0.000000 8 H 1.105556 1.755405 0.000000 9 H 1.090059 1.803990 1.780380 0.000000 10 C 2.544954 2.752705 2.841356 3.479277 0.000000 11 H 2.683167 2.465289 2.932441 3.721689 1.090275 12 H 3.418934 3.597086 3.865706 4.223715 1.092283 13 H 3.042653 3.430801 2.953387 3.975771 1.106082 14 Cl 3.655838 3.431139 4.723350 3.786674 3.665008 11 12 13 14 11 H 0.000000 12 H 1.805363 0.000000 13 H 1.777872 1.757053 0.000000 14 Cl 3.774092 3.473708 4.737408 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4489940 1.6644670 1.6640239 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.2744857226 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198995 -0.358558 0.123211 2 C 2 1.9255 1.100 -0.023450 -0.065030 1.555153 3 H 3 1.4430 1.100 0.996764 -0.218714 1.907093 4 H 4 1.4430 1.100 -0.389688 0.932659 1.807986 5 H 5 1.4430 1.100 -0.683447 -0.776037 2.086286 6 C 6 1.9255 1.100 -1.458537 0.006924 -0.546345 7 H 7 1.4430 1.100 -1.290420 0.282625 -1.590149 8 H 8 1.4430 1.100 -2.063388 -0.918213 -0.569387 9 H 9 1.4430 1.100 -2.024084 0.773848 -0.016994 10 C 10 1.9255 1.100 0.759612 -1.240603 -0.563244 11 H 11 1.4430 1.100 0.644144 -1.244410 -1.647381 12 H 12 1.4430 1.100 1.789146 -1.024922 -0.268927 13 H 13 1.4430 1.100 0.540802 -2.258943 -0.191059 14 Cl 14 1.9735 1.100 1.315383 2.373668 -0.809097 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006719 0.011805 -0.004158 Rot= 1.000000 0.000044 -0.000012 0.000048 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1216. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 769 478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1203 1068. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -618.019303569 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003654592 0.006606018 -0.002252249 2 6 0.000245892 0.000189761 -0.000274125 3 1 0.000015304 -0.000009800 0.000004345 4 1 -0.000037890 0.000065630 0.000024760 5 1 -0.000031628 0.000044856 -0.000034773 6 6 0.000276995 0.000276200 0.000107046 7 1 -0.000010749 -0.000024558 -0.000071488 8 1 0.000046209 -0.000023995 -0.000000364 9 1 -0.000017220 -0.000005134 0.000017326 10 6 -0.000018746 0.000390739 -0.000090547 11 1 -0.000033113 -0.000050759 -0.000005238 12 1 0.000048363 -0.000022259 0.000023597 13 1 -0.000013476 0.000023025 0.000072627 14 17 -0.004124531 -0.007459724 0.002479084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459724 RMS 0.001834872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008877010 RMS 0.001111574 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00097 0.00143 0.01802 0.02232 Eigenvalues --- 0.03618 0.04763 0.04876 0.05603 0.05714 Eigenvalues --- 0.05774 0.06494 0.15225 0.15777 0.15880 Eigenvalues --- 0.15969 0.16062 0.16182 0.16386 0.16751 Eigenvalues --- 0.17599 0.23767 0.24818 0.30017 0.32109 Eigenvalues --- 0.33379 0.33711 0.34001 0.34262 0.34287 Eigenvalues --- 0.34324 0.34373 0.34404 0.34463 0.36143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21188292D-05 EMin= 5.53749234D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01587628 RMS(Int)= 0.00017458 Iteration 2 RMS(Cart)= 0.00017764 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78209 -0.00020 0.00000 -0.00093 -0.00093 2.78116 R2 2.78267 -0.00022 0.00000 -0.00073 -0.00073 2.78194 R3 2.78255 -0.00021 0.00000 -0.00097 -0.00097 2.78158 R4 6.16051 -0.00888 0.00000 0.00000 0.00000 6.16051 R5 2.05999 0.00001 0.00000 -0.00008 -0.00008 2.05991 R6 2.06442 0.00007 0.00000 0.00059 0.00059 2.06502 R7 2.09003 -0.00001 0.00000 -0.00026 -0.00026 2.08977 R8 2.06474 0.00007 0.00000 0.00059 0.00059 2.06533 R9 2.08920 -0.00001 0.00000 -0.00028 -0.00028 2.08892 R10 2.05991 0.00001 0.00000 -0.00013 -0.00013 2.05978 R11 2.06032 0.00001 0.00000 -0.00006 -0.00006 2.06026 R12 2.06412 0.00006 0.00000 0.00050 0.00050 2.06462 R13 2.09019 -0.00001 0.00000 -0.00012 -0.00012 2.09007 A1 2.08836 -0.00000 0.00000 0.00046 0.00045 2.08881 A2 2.08892 0.00001 0.00000 0.00082 0.00080 2.08972 A3 1.62650 -0.00002 0.00000 -0.00283 -0.00283 1.62366 A4 2.08697 0.00002 0.00000 0.00040 0.00039 2.08736 A5 1.63012 -0.00005 0.00000 -0.00357 -0.00357 1.62655 A6 1.63715 -0.00005 0.00000 -0.00165 -0.00164 1.63550 A7 1.97959 0.00003 0.00000 0.00121 0.00121 1.98080 A8 1.94681 0.00003 0.00000 -0.00285 -0.00285 1.94396 A9 1.84187 -0.00008 0.00000 0.00139 0.00139 1.84326 A10 1.94742 0.00000 0.00000 -0.00010 -0.00010 1.94732 A11 1.88895 0.00003 0.00000 0.00253 0.00252 1.89147 A12 1.85033 -0.00001 0.00000 -0.00212 -0.00212 1.84821 A13 1.94486 0.00001 0.00000 -0.00315 -0.00315 1.94171 A14 1.84393 -0.00007 0.00000 0.00173 0.00173 1.84566 A15 1.97969 0.00002 0.00000 0.00097 0.00097 1.98066 A16 1.84983 -0.00000 0.00000 -0.00195 -0.00195 1.84787 A17 1.94574 0.00000 0.00000 -0.00024 -0.00024 1.94550 A18 1.89127 0.00003 0.00000 0.00276 0.00276 1.89403 A19 1.97873 0.00003 0.00000 0.00106 0.00106 1.97979 A20 1.94951 0.00002 0.00000 -0.00214 -0.00214 1.94737 A21 1.83988 -0.00008 0.00000 0.00093 0.00092 1.84080 A22 1.94813 0.00000 0.00000 0.00004 0.00004 1.94817 A23 1.88644 0.00003 0.00000 0.00207 0.00207 1.88851 A24 1.85208 0.00000 0.00000 -0.00194 -0.00194 1.85014 D1 -2.96955 0.00004 0.00000 -0.01442 -0.01442 -2.98397 D2 -0.75282 0.00009 0.00000 -0.01596 -0.01596 -0.76877 D3 1.24877 0.00005 0.00000 -0.01906 -0.01907 1.22971 D4 0.38072 -0.00010 0.00000 -0.02358 -0.02358 0.35714 D5 2.59745 -0.00005 0.00000 -0.02512 -0.02512 2.57233 D6 -1.68414 -0.00009 0.00000 -0.02822 -0.02823 -1.71237 D7 -1.29851 -0.00003 0.00000 -0.02013 -0.02013 -1.31864 D8 0.91822 0.00002 0.00000 -0.02167 -0.02167 0.89655 D9 2.91981 -0.00002 0.00000 -0.02477 -0.02478 2.89504 D10 2.56863 -0.00005 0.00000 -0.02782 -0.02782 2.54082 D11 -1.71335 -0.00009 0.00000 -0.03069 -0.03069 -1.74404 D12 0.35574 -0.00008 0.00000 -0.02566 -0.02566 0.33009 D13 -0.78140 0.00009 0.00000 -0.01862 -0.01862 -0.80002 D14 1.21980 0.00005 0.00000 -0.02149 -0.02149 1.19831 D15 -2.99429 0.00005 0.00000 -0.01646 -0.01646 -3.01075 D16 0.89969 0.00000 0.00000 -0.02253 -0.02253 0.87716 D17 2.90090 -0.00004 0.00000 -0.02541 -0.02541 2.87549 D18 -1.31320 -0.00003 0.00000 -0.02037 -0.02037 -1.33357 D19 -2.95769 0.00004 0.00000 -0.01307 -0.01307 -2.97076 D20 -0.73843 0.00008 0.00000 -0.01395 -0.01394 -0.75238 D21 1.26542 0.00004 0.00000 -0.01676 -0.01676 1.24866 D22 0.39241 -0.00010 0.00000 -0.02223 -0.02223 0.37018 D23 2.61167 -0.00006 0.00000 -0.02311 -0.02311 2.58856 D24 -1.66767 -0.00010 0.00000 -0.02592 -0.02592 -1.69358 D25 -1.28462 -0.00001 0.00000 -0.01720 -0.01720 -1.30182 D26 0.93464 0.00003 0.00000 -0.01808 -0.01808 0.91657 D27 2.93849 -0.00001 0.00000 -0.02089 -0.02089 2.91760 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.047211 0.001800 NO RMS Displacement 0.015878 0.001200 NO Predicted change in Energy=-6.137710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201043 -0.362999 0.124838 2 6 0 -0.022572 -0.066230 1.555241 3 1 0 0.993548 -0.237061 1.910965 4 1 0 -0.369861 0.940658 1.799560 5 1 0 -0.699867 -0.758163 2.089493 6 6 0 -1.458990 0.006237 -0.544811 7 1 0 -1.283231 0.304332 -1.581506 8 1 0 -2.056336 -0.922550 -0.594369 9 1 0 -2.033586 0.759048 -0.005185 10 6 0 0.758216 -1.241935 -0.563589 11 1 0 0.631397 -1.258415 -1.646306 12 1 0 1.788336 -1.010766 -0.282384 13 1 0 0.557256 -2.258390 -0.176660 14 17 0 1.310572 2.370529 -0.808141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471726 0.000000 3 H 2.152477 1.090056 0.000000 4 H 2.129017 1.092760 1.805081 0.000000 5 H 2.065152 1.105860 1.780751 1.754695 0.000000 6 C 1.472140 2.545343 3.479221 2.748713 2.846074 7 H 2.127926 3.400847 4.204067 3.559601 3.865934 8 H 2.066995 3.080634 4.006044 3.470827 3.011669 9 H 2.152699 2.675854 3.718523 2.461315 2.910054 10 C 1.471950 2.545850 2.681151 3.408921 3.065760 11 H 2.152133 3.478345 3.718669 4.208614 3.997339 12 H 2.131445 2.747435 2.457863 3.577759 3.446849 13 H 2.063595 2.853287 2.938418 3.872841 2.994410 14 Cl 3.260000 3.647004 3.780683 3.415917 4.714537 6 7 8 9 10 6 C 0.000000 7 H 1.092926 0.000000 8 H 1.105406 1.754243 0.000000 9 H 1.089991 1.804047 1.781973 0.000000 10 C 2.544463 2.755831 2.832783 3.479930 0.000000 11 H 2.679991 2.472282 2.905733 3.723650 1.090244 12 H 3.412959 3.584930 3.858318 4.220921 1.092548 13 H 3.054394 3.453770 2.964762 3.980804 1.106019 14 Cl 3.650985 3.405154 4.714460 3.798026 3.662622 11 12 13 14 11 H 0.000000 12 H 1.805581 0.000000 13 H 1.779131 1.755933 0.000000 14 Cl 3.785899 3.455117 4.732139 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499931 1.6674439 1.6669363 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.3763506928 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.201043 -0.362999 0.124838 2 C 2 1.9255 1.100 -0.022572 -0.066230 1.555241 3 H 3 1.4430 1.100 0.993548 -0.237061 1.910965 4 H 4 1.4430 1.100 -0.369861 0.940658 1.799560 5 H 5 1.4430 1.100 -0.699867 -0.758163 2.089493 6 C 6 1.9255 1.100 -1.458990 0.006237 -0.544811 7 H 7 1.4430 1.100 -1.283231 0.304332 -1.581506 8 H 8 1.4430 1.100 -2.056336 -0.922550 -0.594369 9 H 9 1.4430 1.100 -2.033586 0.759048 -0.005185 10 C 10 1.9255 1.100 0.758216 -1.241935 -0.563589 11 H 11 1.4430 1.100 0.631397 -1.258415 -1.646306 12 H 12 1.4430 1.100 1.788336 -1.010766 -0.282384 13 H 13 1.4430 1.100 0.557256 -2.258390 -0.176660 14 Cl 14 1.9735 1.100 1.310572 2.370529 -0.808141 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.63D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.002854 -0.003629 0.001310 Rot= 1.000000 -0.000049 -0.000258 -0.000231 Ang= -0.04 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1216. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1217 1161. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1212 1156. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019310732 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003905120 0.007164026 -0.002462309 2 6 0.000072355 0.000053301 -0.000045585 3 1 0.000007738 0.000011829 -0.000001038 4 1 0.000009740 0.000022921 -0.000012201 5 1 -0.000009101 0.000001561 0.000007050 6 6 0.000058295 0.000015457 0.000054227 7 1 -0.000002181 -0.000018777 -0.000003197 8 1 -0.000009500 -0.000026497 0.000026310 9 1 0.000001928 0.000009780 0.000006993 10 6 -0.000010813 0.000054319 -0.000024487 11 1 -0.000019440 -0.000020475 0.000007251 12 1 -0.000003341 -0.000002240 -0.000001784 13 1 0.000002824 0.000013090 0.000037542 14 17 -0.004003623 -0.007278297 0.002411227 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278297 RMS 0.001873873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008649395 RMS 0.001081342 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.16D-06 DEPred=-6.14D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.6603D-01 3.3961D-01 Trust test= 1.17D+00 RLast= 1.13D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00097 0.00143 0.01810 0.02190 Eigenvalues --- 0.03673 0.04741 0.04875 0.05589 0.05729 Eigenvalues --- 0.05769 0.06478 0.15229 0.15783 0.15872 Eigenvalues --- 0.15970 0.16061 0.16181 0.16383 0.16760 Eigenvalues --- 0.17568 0.23823 0.24843 0.30031 0.32057 Eigenvalues --- 0.33385 0.33703 0.33987 0.34256 0.34288 Eigenvalues --- 0.34330 0.34369 0.34404 0.34460 0.35771 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19119802D-07 EMin= 4.81021812D-04 Quartic linear search produced a step of 0.17015. Iteration 1 RMS(Cart)= 0.00355289 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78116 -0.00003 -0.00016 -0.00005 -0.00021 2.78095 R2 2.78194 -0.00008 -0.00012 -0.00016 -0.00028 2.78166 R3 2.78158 -0.00005 -0.00017 -0.00000 -0.00017 2.78142 R4 6.16051 -0.00865 0.00000 0.00000 0.00000 6.16051 R5 2.05991 -0.00000 -0.00001 -0.00001 -0.00003 2.05988 R6 2.06502 0.00000 0.00010 0.00001 0.00011 2.06513 R7 2.08977 0.00003 -0.00004 0.00008 0.00004 2.08981 R8 2.06533 0.00001 0.00010 0.00001 0.00011 2.06544 R9 2.08892 0.00002 -0.00005 0.00006 0.00001 2.08892 R10 2.05978 0.00001 -0.00002 0.00002 -0.00000 2.05978 R11 2.06026 -0.00000 -0.00001 -0.00003 -0.00004 2.06022 R12 2.06462 0.00000 0.00009 0.00002 0.00011 2.06472 R13 2.09007 -0.00001 -0.00002 -0.00006 -0.00008 2.09000 A1 2.08881 -0.00001 0.00008 -0.00009 -0.00001 2.08880 A2 2.08972 -0.00001 0.00014 -0.00003 0.00010 2.08982 A3 1.62366 0.00002 -0.00048 0.00046 -0.00002 1.62365 A4 2.08736 0.00002 0.00007 0.00008 0.00015 2.08750 A5 1.62655 0.00000 -0.00061 0.00022 -0.00039 1.62616 A6 1.63550 -0.00004 -0.00028 -0.00050 -0.00078 1.63472 A7 1.98080 0.00002 0.00021 0.00015 0.00036 1.98116 A8 1.94396 0.00000 -0.00049 -0.00021 -0.00069 1.94327 A9 1.84326 -0.00004 0.00024 -0.00003 0.00021 1.84347 A10 1.94732 -0.00000 -0.00002 0.00001 -0.00001 1.94732 A11 1.89147 0.00001 0.00043 0.00007 0.00050 1.89196 A12 1.84821 0.00001 -0.00036 0.00000 -0.00036 1.84785 A13 1.94171 -0.00002 -0.00054 -0.00030 -0.00084 1.94088 A14 1.84566 -0.00001 0.00029 0.00015 0.00045 1.84610 A15 1.98066 0.00000 0.00016 0.00002 0.00019 1.98085 A16 1.84787 0.00001 -0.00033 0.00004 -0.00030 1.84758 A17 1.94550 0.00001 -0.00004 -0.00004 -0.00008 1.94543 A18 1.89403 0.00001 0.00047 0.00015 0.00062 1.89465 A19 1.97979 0.00000 0.00018 0.00010 0.00028 1.98007 A20 1.94737 -0.00001 -0.00036 -0.00030 -0.00066 1.94671 A21 1.84080 -0.00002 0.00016 0.00015 0.00031 1.84111 A22 1.94817 0.00001 0.00001 -0.00003 -0.00002 1.94815 A23 1.88851 0.00001 0.00035 0.00031 0.00066 1.88917 A24 1.85014 0.00000 -0.00033 -0.00022 -0.00055 1.84959 D1 -2.98397 -0.00001 -0.00245 -0.00115 -0.00361 -2.98757 D2 -0.76877 0.00001 -0.00272 -0.00119 -0.00390 -0.77268 D3 1.22971 -0.00000 -0.00324 -0.00130 -0.00455 1.22516 D4 0.35714 -0.00003 -0.00401 -0.00096 -0.00497 0.35217 D5 2.57233 -0.00001 -0.00427 -0.00100 -0.00527 2.56706 D6 -1.71237 -0.00002 -0.00480 -0.00111 -0.00591 -1.71828 D7 -1.31864 0.00000 -0.00343 -0.00064 -0.00407 -1.32270 D8 0.89655 0.00002 -0.00369 -0.00068 -0.00436 0.89219 D9 2.89504 0.00001 -0.00422 -0.00079 -0.00501 2.89003 D10 2.54082 0.00000 -0.00473 -0.00001 -0.00474 2.53607 D11 -1.74404 0.00000 -0.00522 -0.00003 -0.00525 -1.74929 D12 0.33009 0.00001 -0.00437 0.00027 -0.00410 0.32599 D13 -0.80002 0.00002 -0.00317 -0.00022 -0.00338 -0.80340 D14 1.19831 0.00002 -0.00366 -0.00024 -0.00389 1.19442 D15 -3.01075 0.00002 -0.00280 0.00006 -0.00274 -3.01349 D16 0.87716 -0.00002 -0.00383 -0.00066 -0.00450 0.87266 D17 2.87549 -0.00003 -0.00432 -0.00068 -0.00501 2.87048 D18 -1.33357 -0.00002 -0.00347 -0.00038 -0.00385 -1.33742 D19 -2.97076 0.00000 -0.00222 -0.00212 -0.00434 -2.97510 D20 -0.75238 0.00000 -0.00237 -0.00233 -0.00470 -0.75708 D21 1.24866 -0.00001 -0.00285 -0.00265 -0.00550 1.24316 D22 0.37018 -0.00001 -0.00378 -0.00191 -0.00569 0.36449 D23 2.58856 -0.00001 -0.00393 -0.00211 -0.00604 2.58252 D24 -1.69358 -0.00002 -0.00441 -0.00244 -0.00685 -1.70043 D25 -1.30182 0.00001 -0.00293 -0.00188 -0.00481 -1.30663 D26 0.91657 0.00001 -0.00308 -0.00208 -0.00516 0.91140 D27 2.91760 -0.00000 -0.00355 -0.00241 -0.00596 2.91164 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009025 0.001800 NO RMS Displacement 0.003553 0.001200 NO Predicted change in Energy=-2.959124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201483 -0.363711 0.125092 2 6 0 -0.022685 -0.066838 1.555320 3 1 0 0.992378 -0.241543 1.912132 4 1 0 -0.365886 0.941897 1.798049 5 1 0 -0.703845 -0.754878 2.089730 6 6 0 -1.459146 0.006183 -0.544401 7 1 0 -1.281826 0.308444 -1.579685 8 1 0 -2.055169 -0.923181 -0.598921 9 1 0 -2.035299 0.756480 -0.002938 10 6 0 0.757986 -1.241916 -0.563788 11 1 0 0.628143 -1.261942 -1.646064 12 1 0 1.788167 -1.006418 -0.286200 13 1 0 0.562032 -2.257729 -0.172744 14 17 0 1.310470 2.369442 -0.808436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471616 0.000000 3 H 2.152612 1.090041 0.000000 4 H 2.128479 1.092818 1.805111 0.000000 5 H 2.065231 1.105881 1.781075 1.754520 0.000000 6 C 1.471992 2.545110 3.479353 2.749155 2.844001 7 H 2.127251 3.399195 4.203245 3.556584 3.863847 8 H 2.067209 3.083029 4.007188 3.475292 3.013842 9 H 2.152696 2.675189 3.718920 2.462696 2.904519 10 C 1.471863 2.545756 2.680646 3.407403 3.068438 11 H 2.152230 3.478607 3.719495 4.207958 3.998432 12 H 2.130948 2.748306 2.459873 3.574908 3.452309 13 H 2.063726 2.850982 2.932049 3.870744 2.996630 14 Cl 3.260000 3.646931 3.784166 3.412010 4.713619 6 7 8 9 10 6 C 0.000000 7 H 1.092985 0.000000 8 H 1.105411 1.754097 0.000000 9 H 1.089990 1.804047 1.782372 0.000000 10 C 2.544367 2.756174 2.831372 3.480026 0.000000 11 H 2.679287 2.473560 2.900246 3.723951 1.090222 12 H 3.411315 3.581455 3.856936 4.219826 1.092605 13 H 3.057546 3.458979 2.968566 3.982514 1.105979 14 Cl 3.650409 3.400373 4.713044 3.800611 3.661557 11 12 13 14 11 H 0.000000 12 H 1.805597 0.000000 13 H 1.779504 1.755579 0.000000 14 Cl 3.788686 3.449255 4.730219 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4503983 1.6679159 1.6674238 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.3960164524 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.201483 -0.363711 0.125092 2 C 2 1.9255 1.100 -0.022685 -0.066838 1.555320 3 H 3 1.4430 1.100 0.992378 -0.241543 1.912132 4 H 4 1.4430 1.100 -0.365886 0.941897 1.798049 5 H 5 1.4430 1.100 -0.703845 -0.754878 2.089730 6 C 6 1.9255 1.100 -1.459146 0.006183 -0.544401 7 H 7 1.4430 1.100 -1.281826 0.308444 -1.579685 8 H 8 1.4430 1.100 -2.055169 -0.923181 -0.598921 9 H 9 1.4430 1.100 -2.035299 0.756480 -0.002938 10 C 10 1.9255 1.100 0.757986 -1.241916 -0.563788 11 H 11 1.4430 1.100 0.628143 -1.261942 -1.646064 12 H 12 1.4430 1.100 1.788167 -1.006418 -0.286200 13 H 13 1.4430 1.100 0.562032 -2.257729 -0.172744 14 Cl 14 1.9735 1.100 1.310470 2.369442 -0.808436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000315 -0.000832 0.000038 Rot= 1.000000 0.000031 -0.000049 0.000055 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1198. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1198 1129. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1198. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1213 1211. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019311072 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003955768 0.007181755 -0.002467839 2 6 0.000027591 0.000025155 0.000010996 3 1 0.000015515 0.000017788 -0.000006928 4 1 0.000017096 0.000017988 -0.000004306 5 1 0.000014832 0.000020146 0.000001327 6 6 0.000006176 0.000002511 0.000001777 7 1 -0.000020268 -0.000019522 0.000000352 8 1 -0.000002942 -0.000009149 0.000036046 9 1 -0.000000034 0.000000603 0.000004951 10 6 -0.000009366 0.000001377 0.000000837 11 1 -0.000013046 -0.000011349 0.000002923 12 1 -0.000004331 0.000006599 -0.000010571 13 1 -0.000001065 0.000004319 0.000028610 14 17 -0.003985926 -0.007238220 0.002401825 ------------------------------------------------------------------- Cartesian Forces: Max 0.007238220 RMS 0.001873189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008604881 RMS 0.001075669 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.40D-07 DEPred=-2.96D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.52D-02 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00097 0.00142 0.01788 0.02076 Eigenvalues --- 0.03675 0.04299 0.04963 0.05549 0.05699 Eigenvalues --- 0.05752 0.06370 0.15327 0.15769 0.15803 Eigenvalues --- 0.15978 0.16069 0.16182 0.16381 0.16703 Eigenvalues --- 0.17473 0.23884 0.24652 0.30103 0.32541 Eigenvalues --- 0.33231 0.33670 0.33946 0.34243 0.34289 Eigenvalues --- 0.34327 0.34397 0.34421 0.34453 0.35301 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.35392879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29445 -0.29445 Iteration 1 RMS(Cart)= 0.00121218 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78095 0.00002 -0.00006 0.00003 -0.00003 2.78092 R2 2.78166 -0.00001 -0.00008 0.00004 -0.00004 2.78162 R3 2.78142 -0.00002 -0.00005 0.00001 -0.00004 2.78138 R4 6.16051 -0.00860 0.00000 0.00000 -0.00000 6.16051 R5 2.05988 0.00000 -0.00001 0.00001 -0.00000 2.05988 R6 2.06513 -0.00000 0.00003 -0.00000 0.00003 2.06516 R7 2.08981 0.00000 0.00001 0.00000 0.00001 2.08982 R8 2.06544 0.00000 0.00003 -0.00000 0.00003 2.06547 R9 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 R10 2.05978 -0.00000 -0.00000 0.00000 0.00000 2.05979 R11 2.06022 0.00000 -0.00001 -0.00001 -0.00002 2.06020 R12 2.06472 0.00000 0.00003 0.00002 0.00006 2.06478 R13 2.09000 -0.00000 -0.00002 -0.00003 -0.00005 2.08995 A1 2.08880 0.00000 -0.00000 0.00002 0.00002 2.08881 A2 2.08982 -0.00002 0.00003 -0.00007 -0.00004 2.08978 A3 1.62365 0.00002 -0.00001 0.00043 0.00042 1.62407 A4 2.08750 0.00002 0.00004 0.00006 0.00011 2.08761 A5 1.62616 0.00000 -0.00011 0.00006 -0.00006 1.62611 A6 1.63472 -0.00003 -0.00023 -0.00055 -0.00078 1.63394 A7 1.98116 0.00001 0.00011 -0.00001 0.00009 1.98125 A8 1.94327 0.00002 -0.00020 0.00010 -0.00010 1.94317 A9 1.84347 -0.00002 0.00006 -0.00006 -0.00000 1.84347 A10 1.94732 -0.00001 -0.00000 0.00001 0.00001 1.94733 A11 1.89196 0.00000 0.00015 -0.00006 0.00008 1.89205 A12 1.84785 0.00000 -0.00011 0.00001 -0.00009 1.84776 A13 1.94088 0.00001 -0.00025 0.00011 -0.00014 1.94074 A14 1.84610 -0.00001 0.00013 -0.00009 0.00004 1.84615 A15 1.98085 0.00000 0.00006 -0.00000 0.00005 1.98090 A16 1.84758 0.00000 -0.00009 0.00004 -0.00004 1.84753 A17 1.94543 -0.00000 -0.00002 0.00003 0.00000 1.94543 A18 1.89465 0.00000 0.00018 -0.00010 0.00009 1.89473 A19 1.98007 -0.00000 0.00008 -0.00001 0.00007 1.98014 A20 1.94671 -0.00001 -0.00019 -0.00019 -0.00038 1.94632 A21 1.84111 -0.00000 0.00009 0.00017 0.00026 1.84138 A22 1.94815 0.00000 -0.00001 -0.00009 -0.00010 1.94805 A23 1.88917 0.00001 0.00019 0.00018 0.00037 1.88954 A24 1.84959 0.00001 -0.00016 -0.00002 -0.00019 1.84940 D1 -2.98757 -0.00001 -0.00106 0.00008 -0.00098 -2.98856 D2 -0.77268 -0.00000 -0.00115 0.00017 -0.00098 -0.77366 D3 1.22516 -0.00000 -0.00134 0.00020 -0.00114 1.22402 D4 0.35217 -0.00002 -0.00146 0.00000 -0.00146 0.35071 D5 2.56706 -0.00001 -0.00155 0.00010 -0.00146 2.56561 D6 -1.71828 -0.00001 -0.00174 0.00013 -0.00161 -1.71990 D7 -1.32270 0.00001 -0.00120 0.00039 -0.00080 -1.32351 D8 0.89219 0.00002 -0.00128 0.00049 -0.00080 0.89139 D9 2.89003 0.00002 -0.00147 0.00052 -0.00095 2.88907 D10 2.53607 0.00001 -0.00140 0.00089 -0.00051 2.53556 D11 -1.74929 0.00001 -0.00155 0.00094 -0.00061 -1.74990 D12 0.32599 0.00001 -0.00121 0.00076 -0.00044 0.32555 D13 -0.80340 0.00001 -0.00100 0.00094 -0.00005 -0.80346 D14 1.19442 0.00001 -0.00115 0.00100 -0.00015 1.19427 D15 -3.01349 0.00001 -0.00081 0.00082 0.00002 -3.01347 D16 0.87266 -0.00002 -0.00132 0.00035 -0.00097 0.87169 D17 2.87048 -0.00002 -0.00147 0.00041 -0.00107 2.86942 D18 -1.33742 -0.00002 -0.00113 0.00023 -0.00090 -1.33832 D19 -2.97510 0.00000 -0.00128 -0.00053 -0.00181 -2.97692 D20 -0.75708 -0.00001 -0.00138 -0.00083 -0.00221 -0.75929 D21 1.24316 -0.00001 -0.00162 -0.00085 -0.00247 1.24069 D22 0.36449 -0.00000 -0.00168 -0.00060 -0.00228 0.36221 D23 2.58252 -0.00001 -0.00178 -0.00090 -0.00268 2.57984 D24 -1.70043 -0.00001 -0.00202 -0.00092 -0.00294 -1.70337 D25 -1.30663 0.00001 -0.00142 -0.00036 -0.00178 -1.30840 D26 0.91140 0.00000 -0.00152 -0.00066 -0.00218 0.90923 D27 2.91164 -0.00000 -0.00176 -0.00068 -0.00244 2.90921 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004285 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-8.068014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201717 -0.363893 0.125192 2 6 0 -0.022936 -0.067285 1.555463 3 1 0 0.991810 -0.243130 1.912612 4 1 0 -0.365087 0.941860 1.798045 5 1 0 -0.705134 -0.754463 2.089670 6 6 0 -1.459253 0.006322 -0.544313 7 1 0 -1.281602 0.309183 -1.579381 8 1 0 -2.055208 -0.923038 -0.599606 9 1 0 -2.035557 0.756318 -0.002590 10 6 0 0.757983 -1.241672 -0.563862 11 1 0 0.627038 -1.262963 -1.645970 12 1 0 1.788109 -1.004152 -0.287684 13 1 0 0.564300 -2.257295 -0.171270 14 17 0 1.311094 2.368503 -0.809158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471602 0.000000 3 H 2.152664 1.090040 0.000000 4 H 2.128407 1.092834 1.805131 0.000000 5 H 2.065223 1.105887 1.781132 1.754477 0.000000 6 C 1.471969 2.545090 3.479428 2.749376 2.843476 7 H 2.127147 3.399002 4.203269 3.556302 3.863366 8 H 2.067221 3.083304 4.007223 3.476073 3.013855 9 H 2.152712 2.675162 3.719120 2.463165 2.903453 10 C 1.471841 2.545694 2.680426 3.407008 3.069091 11 H 2.152250 3.478690 3.719761 4.207945 3.998533 12 H 2.130683 2.748599 2.460599 3.574001 3.454044 13 H 2.063890 2.850017 2.929537 3.869955 2.996968 14 Cl 3.260000 3.647483 3.785579 3.412096 4.713947 6 7 8 9 10 6 C 0.000000 7 H 1.093001 0.000000 8 H 1.105410 1.754080 0.000000 9 H 1.089992 1.804064 1.782428 0.000000 10 C 2.544407 2.756146 2.831404 3.480065 0.000000 11 H 2.679057 2.473659 2.899116 3.723924 1.090210 12 H 3.410613 3.580008 3.856807 4.219118 1.092635 13 H 3.059067 3.460772 2.970780 3.983663 1.105953 14 Cl 3.650324 3.399428 4.712764 3.801285 3.660529 11 12 13 14 11 H 0.000000 12 H 1.805550 0.000000 13 H 1.779712 1.755457 0.000000 14 Cl 3.788896 3.445909 4.728913 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4504100 1.6680556 1.6675961 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.4011941495 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.201717 -0.363893 0.125192 2 C 2 1.9255 1.100 -0.022936 -0.067285 1.555463 3 H 3 1.4430 1.100 0.991810 -0.243130 1.912612 4 H 4 1.4430 1.100 -0.365087 0.941860 1.798045 5 H 5 1.4430 1.100 -0.705134 -0.754463 2.089670 6 C 6 1.9255 1.100 -1.459253 0.006322 -0.544313 7 H 7 1.4430 1.100 -1.281602 0.309183 -1.579381 8 H 8 1.4430 1.100 -2.055208 -0.923038 -0.599606 9 H 9 1.4430 1.100 -2.035557 0.756318 -0.002590 10 C 10 1.9255 1.100 0.757983 -1.241672 -0.563862 11 H 11 1.4430 1.100 0.627038 -1.262963 -1.645970 12 H 12 1.4430 1.100 1.788109 -1.004152 -0.287684 13 H 13 1.4430 1.100 0.564300 -2.257295 -0.171270 14 Cl 14 1.9735 1.100 1.311094 2.368503 -0.809158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000067 -0.000448 -0.000219 Rot= 1.000000 0.000076 -0.000019 0.000108 Ang= 0.02 deg. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 516. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 682 516. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 738 467. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019311199 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003966093 0.007197278 -0.002473831 2 6 0.000010309 0.000011589 0.000020652 3 1 0.000017691 0.000021230 -0.000011156 4 1 0.000018703 0.000016960 -0.000005713 5 1 0.000020902 0.000027877 0.000002201 6 6 0.000006481 0.000003281 -0.000007924 7 1 -0.000023226 -0.000021927 0.000006463 8 1 -0.000003749 -0.000011630 0.000038337 9 1 -0.000000421 -0.000003036 0.000006753 10 6 -0.000003214 -0.000009781 0.000007251 11 1 -0.000013418 -0.000014987 0.000002104 12 1 -0.000006576 0.000004138 -0.000013238 13 1 -0.000004604 0.000000920 0.000023899 14 17 -0.003984970 -0.007221912 0.002404202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007221912 RMS 0.001873845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008591426 RMS 0.001073963 Search for a local minimum. Step number 4 out of a maximum of 74 on scan point 50 out of 51 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= -1.27D-07 DEPred=-8.07D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.15D-03 DXMaxT set to 5.15D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00056 0.00092 0.00136 0.01494 0.01930 Eigenvalues --- 0.02609 0.03950 0.04995 0.05573 0.05642 Eigenvalues --- 0.05738 0.06333 0.15292 0.15749 0.15797 Eigenvalues --- 0.15971 0.16071 0.16311 0.16382 0.16508 Eigenvalues --- 0.17270 0.23880 0.24223 0.30184 0.32156 Eigenvalues --- 0.33353 0.33674 0.33939 0.34239 0.34288 Eigenvalues --- 0.34330 0.34395 0.34432 0.34514 0.35464 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.89438662D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47541 -2.00000 0.52459 Iteration 1 RMS(Cart)= 0.00174616 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78092 0.00002 0.00007 -0.00002 0.00005 2.78097 R2 2.78162 -0.00001 0.00008 -0.00018 -0.00010 2.78152 R3 2.78138 -0.00001 0.00003 -0.00001 0.00002 2.78139 R4 6.16051 -0.00859 -0.00000 0.00000 0.00000 6.16051 R5 2.05988 0.00000 0.00001 -0.00001 0.00000 2.05988 R6 2.06516 -0.00000 -0.00001 0.00001 0.00000 2.06516 R7 2.08982 -0.00001 -0.00000 -0.00000 -0.00001 2.08982 R8 2.06547 -0.00000 -0.00001 -0.00003 -0.00004 2.06543 R9 2.08892 0.00000 -0.00001 0.00006 0.00005 2.08897 R10 2.05979 -0.00000 0.00001 0.00001 0.00002 2.05980 R11 2.06020 0.00000 -0.00001 -0.00002 -0.00003 2.06017 R12 2.06478 -0.00000 0.00003 0.00003 0.00006 2.06484 R13 2.08995 -0.00000 -0.00003 -0.00004 -0.00008 2.08987 A1 2.08881 0.00000 0.00003 -0.00006 -0.00003 2.08878 A2 2.08978 -0.00001 -0.00012 -0.00005 -0.00017 2.08961 A3 1.62407 0.00002 0.00064 0.00052 0.00116 1.62523 A4 2.08761 0.00001 0.00008 0.00013 0.00021 2.08782 A5 1.62611 0.00001 0.00012 0.00019 0.00031 1.62642 A6 1.63394 -0.00002 -0.00074 -0.00079 -0.00153 1.63241 A7 1.98125 -0.00000 -0.00005 0.00004 -0.00000 1.98125 A8 1.94317 0.00001 0.00021 -0.00007 0.00014 1.94330 A9 1.84347 -0.00001 -0.00011 0.00001 -0.00010 1.84337 A10 1.94733 -0.00000 0.00002 0.00001 0.00003 1.94735 A11 1.89205 0.00000 -0.00014 0.00011 -0.00003 1.89201 A12 1.84776 -0.00000 0.00005 -0.00010 -0.00005 1.84771 A13 1.94074 0.00001 0.00024 0.00004 0.00028 1.94102 A14 1.84615 -0.00002 -0.00017 -0.00017 -0.00034 1.84581 A15 1.98090 -0.00000 -0.00002 -0.00000 -0.00003 1.98087 A16 1.84753 0.00000 0.00009 0.00006 0.00015 1.84769 A17 1.94543 -0.00000 0.00004 0.00010 0.00015 1.94557 A18 1.89473 0.00000 -0.00020 -0.00005 -0.00025 1.89448 A19 1.98014 0.00000 -0.00004 0.00011 0.00007 1.98021 A20 1.94632 -0.00001 -0.00022 -0.00033 -0.00054 1.94578 A21 1.84138 -0.00000 0.00023 0.00018 0.00041 1.84179 A22 1.94805 0.00000 -0.00014 -0.00008 -0.00022 1.94783 A23 1.88954 0.00001 0.00020 0.00030 0.00050 1.89004 A24 1.84940 0.00001 0.00001 -0.00016 -0.00014 1.84925 D1 -2.98856 -0.00001 0.00044 -0.00094 -0.00050 -2.98906 D2 -0.77366 -0.00000 0.00060 -0.00096 -0.00035 -0.77401 D3 1.22402 -0.00000 0.00071 -0.00110 -0.00040 1.22363 D4 0.35071 -0.00001 0.00045 -0.00104 -0.00059 0.35012 D5 2.56561 -0.00000 0.00062 -0.00106 -0.00044 2.56517 D6 -1.71990 -0.00000 0.00072 -0.00121 -0.00048 -1.72038 D7 -1.32351 0.00001 0.00095 -0.00042 0.00053 -1.32298 D8 0.89139 0.00001 0.00111 -0.00044 0.00067 0.89207 D9 2.88907 0.00001 0.00122 -0.00059 0.00063 2.88971 D10 2.53556 0.00001 0.00173 0.00060 0.00234 2.53790 D11 -1.74990 0.00001 0.00186 0.00061 0.00247 -1.74742 D12 0.32555 0.00001 0.00150 0.00043 0.00193 0.32748 D13 -0.80346 0.00001 0.00170 0.00068 0.00238 -0.80107 D14 1.19427 0.00001 0.00183 0.00069 0.00252 1.19679 D15 -3.01347 0.00000 0.00146 0.00051 0.00198 -3.01149 D16 0.87169 -0.00001 0.00093 -0.00010 0.00082 0.87251 D17 2.86942 -0.00001 0.00105 -0.00010 0.00096 2.87037 D18 -1.33832 -0.00002 0.00069 -0.00027 0.00041 -1.33791 D19 -2.97692 0.00000 -0.00039 -0.00209 -0.00248 -2.97940 D20 -0.75929 -0.00001 -0.00080 -0.00239 -0.00319 -0.76247 D21 1.24069 -0.00001 -0.00076 -0.00263 -0.00339 1.23730 D22 0.36221 0.00000 -0.00037 -0.00217 -0.00254 0.35967 D23 2.57984 -0.00001 -0.00078 -0.00247 -0.00325 2.57659 D24 -1.70337 -0.00000 -0.00074 -0.00271 -0.00345 -1.70682 D25 -1.30840 0.00001 -0.00010 -0.00195 -0.00205 -1.31045 D26 0.90923 -0.00000 -0.00050 -0.00225 -0.00275 0.90647 D27 2.90921 0.00000 -0.00047 -0.00249 -0.00296 2.90625 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006351 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-9.631996D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202007 -0.363796 0.125182 2 6 0 -0.023626 -0.068120 1.555723 3 1 0 0.990929 -0.244564 1.913127 4 1 0 -0.365588 0.940931 1.798969 5 1 0 -0.706221 -0.755485 2.089175 6 6 0 -1.459381 0.006727 -0.544339 7 1 0 -1.282115 0.308100 -1.579884 8 1 0 -2.056044 -0.922313 -0.597903 9 1 0 -2.034954 0.757697 -0.003172 10 6 0 0.758169 -1.240945 -0.564029 11 1 0 0.626119 -1.263583 -1.645961 12 1 0 1.788133 -1.000792 -0.289410 13 1 0 0.567322 -2.256406 -0.169748 14 17 0 1.313105 2.366841 -0.810585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471628 0.000000 3 H 2.152686 1.090042 0.000000 4 H 2.128528 1.092836 1.805151 0.000000 5 H 2.065169 1.105884 1.781110 1.754445 0.000000 6 C 1.471916 2.545045 3.479412 2.749584 2.843170 7 H 2.127282 3.399612 4.203961 3.557688 3.863271 8 H 2.066942 3.081959 4.006078 3.474812 3.011684 9 H 2.152653 2.675362 3.719233 2.463345 2.903991 10 C 1.471849 2.545598 2.680160 3.406930 3.069137 11 H 2.152291 3.478804 3.720026 4.208433 3.998066 12 H 2.130330 2.748975 2.461419 3.573532 3.455379 13 H 2.064177 2.848696 2.926657 3.868996 2.996233 14 Cl 3.260000 3.649013 3.787062 3.414821 4.715422 6 7 8 9 10 6 C 0.000000 7 H 1.092978 0.000000 8 H 1.105437 1.754186 0.000000 9 H 1.090001 1.804141 1.782298 0.000000 10 C 2.544523 2.755768 2.832396 3.480038 0.000000 11 H 2.678912 2.473036 2.899809 3.723659 1.090195 12 H 3.409755 3.578399 3.857334 4.217844 1.092664 13 H 3.060983 3.462021 2.974083 3.985525 1.105912 14 Cl 3.650713 3.400795 4.713272 3.801415 3.658533 11 12 13 14 11 H 0.000000 12 H 1.805426 0.000000 13 H 1.779989 1.755353 0.000000 14 Cl 3.788110 3.440672 4.726656 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4504053 1.6680479 1.6676607 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 208.4023183630 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.202007 -0.363796 0.125182 2 C 2 1.9255 1.100 -0.023626 -0.068120 1.555723 3 H 3 1.4430 1.100 0.990929 -0.244564 1.913127 4 H 4 1.4430 1.100 -0.365588 0.940931 1.798969 5 H 5 1.4430 1.100 -0.706221 -0.755485 2.089175 6 C 6 1.9255 1.100 -1.459381 0.006727 -0.544339 7 H 7 1.4430 1.100 -1.282115 0.308100 -1.579884 8 H 8 1.4430 1.100 -2.056044 -0.922313 -0.597903 9 H 9 1.4430 1.100 -2.034954 0.757697 -0.003172 10 C 10 1.9255 1.100 0.758169 -1.240945 -0.564029 11 H 11 1.4430 1.100 0.626119 -1.263583 -1.645961 12 H 12 1.4430 1.100 1.788133 -1.000792 -0.289410 13 H 13 1.4430 1.100 0.567322 -2.256406 -0.169748 14 Cl 14 1.9735 1.100 1.313105 2.366841 -0.810585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.000514 -0.000545 -0.000576 Rot= 1.000000 0.000146 0.000008 0.000268 Ang= 0.03 deg. 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. Inv3: Mode=1 IEnd= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 154 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 752 475. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019311349 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003988021 0.007193778 -0.002470396 2 6 0.000004188 0.000004005 0.000012919 3 1 0.000019761 0.000024282 -0.000012168 4 1 0.000020248 0.000022286 -0.000012401 5 1 0.000025167 0.000032481 0.000007821 6 6 0.000001289 0.000014565 -0.000002895 7 1 -0.000023331 -0.000024550 0.000005593 8 1 -0.000005666 -0.000014541 0.000030934 9 1 -0.000003543 -0.000005082 0.000005265 10 6 -0.000000584 -0.000011253 0.000009090 11 1 -0.000016506 -0.000021298 0.000004030 12 1 -0.000005596 -0.000004689 -0.000012131 13 1 -0.000006632 -0.000003170 0.000018927 14 17 -0.003996816 -0.007206813 0.002415413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206813 RMS 0.001874089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008587459 RMS 0.001073439 Search for a local minimum. Step number 5 out of a maximum of 74 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-07 DEPred=-9.63D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.08D-02 DXMaxT set to 5.15D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00052 0.00077 0.00136 0.01253 0.01877 Eigenvalues --- 0.02394 0.03950 0.04978 0.05583 0.05635 Eigenvalues --- 0.05763 0.06332 0.15166 0.15771 0.15852 Eigenvalues --- 0.15968 0.16072 0.16252 0.16395 0.16484 Eigenvalues --- 0.17224 0.23848 0.24141 0.30202 0.31947 Eigenvalues --- 0.33355 0.33736 0.33933 0.34241 0.34289 Eigenvalues --- 0.34325 0.34388 0.34424 0.34468 0.35406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.94102583D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.28202 -0.53945 0.25743 0.00000 Iteration 1 RMS(Cart)= 0.00036581 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78097 0.00001 0.00002 0.00003 0.00005 2.78102 R2 2.78152 0.00001 -0.00002 0.00003 0.00001 2.78153 R3 2.78139 0.00000 0.00001 0.00000 0.00002 2.78141 R4 6.16051 -0.00859 -0.00000 0.00000 0.00000 6.16051 R5 2.05988 0.00000 0.00000 0.00000 0.00000 2.05989 R6 2.06516 -0.00000 -0.00001 0.00001 -0.00000 2.06516 R7 2.08982 -0.00001 -0.00000 -0.00002 -0.00003 2.08979 R8 2.06543 -0.00000 -0.00002 -0.00001 -0.00003 2.06540 R9 2.08897 0.00000 0.00002 0.00002 0.00003 2.08901 R10 2.05980 -0.00000 0.00000 -0.00000 0.00000 2.05981 R11 2.06017 0.00000 -0.00000 0.00000 -0.00000 2.06017 R12 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R13 2.08987 0.00000 -0.00001 -0.00000 -0.00001 2.08986 A1 2.08878 0.00001 -0.00001 0.00002 0.00000 2.08879 A2 2.08961 -0.00001 -0.00004 -0.00002 -0.00006 2.08955 A3 1.62523 0.00000 0.00022 0.00001 0.00023 1.62546 A4 2.08782 0.00000 0.00003 0.00000 0.00004 2.08786 A5 1.62642 0.00000 0.00010 0.00002 0.00013 1.62655 A6 1.63241 -0.00000 -0.00023 -0.00002 -0.00025 1.63216 A7 1.98125 -0.00000 -0.00003 -0.00001 -0.00003 1.98122 A8 1.94330 0.00000 0.00007 -0.00002 0.00004 1.94335 A9 1.84337 0.00000 -0.00003 0.00004 0.00001 1.84338 A10 1.94735 -0.00000 0.00000 -0.00003 -0.00002 1.94733 A11 1.89201 0.00000 -0.00003 0.00002 -0.00001 1.89200 A12 1.84771 -0.00000 0.00001 0.00001 0.00002 1.84773 A13 1.94102 0.00001 0.00011 0.00008 0.00020 1.94122 A14 1.84581 -0.00001 -0.00011 -0.00010 -0.00021 1.84561 A15 1.98087 0.00000 -0.00002 0.00004 0.00002 1.98089 A16 1.84769 -0.00000 0.00005 -0.00003 0.00003 1.84772 A17 1.94557 -0.00000 0.00004 0.00003 0.00007 1.94564 A18 1.89448 0.00000 -0.00009 -0.00004 -0.00013 1.89435 A19 1.98021 0.00000 0.00000 -0.00001 -0.00001 1.98020 A20 1.94578 0.00000 -0.00005 0.00001 -0.00005 1.94573 A21 1.84179 -0.00000 0.00005 -0.00000 0.00004 1.84183 A22 1.94783 -0.00000 -0.00004 -0.00001 -0.00005 1.94778 A23 1.89004 0.00000 0.00005 0.00000 0.00005 1.89009 A24 1.84925 0.00000 0.00001 0.00002 0.00003 1.84928 D1 -2.98906 -0.00000 0.00011 -0.00013 -0.00002 -2.98908 D2 -0.77401 -0.00000 0.00015 -0.00019 -0.00004 -0.77405 D3 1.22363 -0.00000 0.00018 -0.00017 0.00001 1.22363 D4 0.35012 0.00000 0.00021 -0.00011 0.00010 0.35022 D5 2.56517 -0.00000 0.00025 -0.00017 0.00008 2.56525 D6 -1.72038 -0.00000 0.00028 -0.00015 0.00013 -1.72025 D7 -1.32298 0.00000 0.00036 -0.00009 0.00026 -1.32272 D8 0.89207 0.00000 0.00040 -0.00015 0.00024 0.89231 D9 2.88971 0.00000 0.00042 -0.00014 0.00029 2.88999 D10 2.53790 0.00001 0.00079 0.00016 0.00095 2.53885 D11 -1.74742 0.00000 0.00085 0.00011 0.00096 -1.74646 D12 0.32748 -0.00000 0.00066 0.00002 0.00068 0.32815 D13 -0.80107 0.00000 0.00069 0.00013 0.00082 -0.80026 D14 1.19679 0.00000 0.00075 0.00009 0.00083 1.19762 D15 -3.01149 -0.00000 0.00055 -0.00001 0.00055 -3.01095 D16 0.87251 0.00000 0.00048 0.00012 0.00061 0.87312 D17 2.87037 -0.00000 0.00054 0.00008 0.00062 2.87100 D18 -1.33791 -0.00001 0.00035 -0.00001 0.00034 -1.33757 D19 -2.97940 -0.00000 -0.00023 0.00006 -0.00017 -2.97957 D20 -0.76247 -0.00000 -0.00033 0.00004 -0.00029 -0.76276 D21 1.23730 -0.00000 -0.00032 0.00007 -0.00025 1.23705 D22 0.35967 0.00000 -0.00013 0.00008 -0.00005 0.35962 D23 2.57659 -0.00000 -0.00023 0.00006 -0.00017 2.57643 D24 -1.70682 0.00000 -0.00022 0.00009 -0.00013 -1.70695 D25 -1.31045 0.00000 -0.00012 0.00006 -0.00006 -1.31051 D26 0.90647 -0.00000 -0.00022 0.00004 -0.00017 0.90630 D27 2.90625 0.00000 -0.00021 0.00007 -0.00014 2.90611 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001444 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.754414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4719 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4718 -DE/DX = 0.0 ! ! R4 R(1,14) 3.26 -DE/DX = -0.0086 ! ! R5 R(2,3) 1.09 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.09 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0927 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7258 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.1186 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.6233 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.1872 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.5303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5171 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3431 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6173 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5751 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.4044 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.866 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2124 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7572 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.4957 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.8647 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4732 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5459 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.4576 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4849 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5266 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.6023 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2914 -DE/DX = 0.0 ! ! A24 A(12,10,13) 105.9545 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.2605 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.3475 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.1087 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 20.0602 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 146.9732 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -98.5705 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -75.8012 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 51.1118 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 165.568 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 145.411 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -100.1201 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 18.7631 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.898 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.5709 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.5459 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 49.9914 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 164.4603 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -76.6565 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.7068 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.6864 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.8922 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 20.6076 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 147.628 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -97.7934 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -75.0831 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 51.9372 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 166.5158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202957 -0.365379 0.125720 2 6 0 -0.024684 -0.069936 1.556347 3 1 0 0.989877 -0.246368 1.913750 4 1 0 -0.366711 0.939044 1.799791 5 1 0 -0.707223 -0.757457 2.089643 6 6 0 -1.460333 0.005135 -0.543815 7 1 0 -1.283365 0.305825 -1.579593 8 1 0 -2.057161 -0.923866 -0.596566 9 1 0 -2.035704 0.756441 -0.002897 10 6 0 0.757312 -1.242446 -0.563486 11 1 0 0.625282 -1.265067 -1.645420 12 1 0 1.787239 -1.002102 -0.288894 13 1 0 0.566629 -2.257927 -0.169193 14 17 0 1.325639 2.388396 -0.818241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471653 0.000000 3 H 2.152688 1.090045 0.000000 4 H 2.128579 1.092835 1.805137 0.000000 5 H 2.065189 1.105870 1.781095 1.754445 0.000000 6 C 1.471921 2.545075 3.479426 2.749669 2.843206 7 H 2.127414 3.399941 4.204282 3.558294 3.863393 8 H 2.066803 3.081427 4.005637 3.474273 3.010937 9 H 2.152670 2.675509 3.719315 2.463446 2.904389 10 C 1.471858 2.545582 2.680103 3.406964 3.069067 11 H 2.152290 3.478808 3.719995 4.208519 3.997991 12 H 2.130305 2.748984 2.461414 3.573535 3.455377 13 H 2.064212 2.848587 2.926459 3.868933 2.996073 14 Cl 3.288000 3.674974 3.810313 3.437843 4.741804 6 7 8 9 10 6 C 0.000000 7 H 1.092963 0.000000 8 H 1.105455 1.754208 0.000000 9 H 1.090002 1.804173 1.782227 0.000000 10 C 2.544562 2.755718 2.832639 3.480050 0.000000 11 H 2.678943 2.472846 2.900347 3.723603 1.090195 12 H 3.409726 3.578433 3.857485 4.217720 1.092664 13 H 3.061106 3.461868 2.974330 3.985751 1.105906 14 Cl 3.676531 3.423983 4.739573 3.824486 3.683871 11 12 13 14 11 H 0.000000 12 H 1.805396 0.000000 13 H 1.780016 1.755367 0.000000 14 Cl 3.810841 3.462478 4.752439 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4503488 1.6458888 1.6455262 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.8244406727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.202957 -0.365379 0.125720 2 C 2 1.9255 1.100 -0.024684 -0.069936 1.556347 3 H 3 1.4430 1.100 0.989877 -0.246368 1.913750 4 H 4 1.4430 1.100 -0.366711 0.939044 1.799791 5 H 5 1.4430 1.100 -0.707223 -0.757457 2.089643 6 C 6 1.9255 1.100 -1.460333 0.005135 -0.543815 7 H 7 1.4430 1.100 -1.283365 0.305825 -1.579593 8 H 8 1.4430 1.100 -2.057161 -0.923866 -0.596566 9 H 9 1.4430 1.100 -2.035704 0.756441 -0.002897 10 C 10 1.9255 1.100 0.757312 -1.242446 -0.563486 11 H 11 1.4430 1.100 0.625282 -1.265067 -1.645420 12 H 12 1.4430 1.100 1.787239 -1.002102 -0.288894 13 H 13 1.4430 1.100 0.566629 -2.257927 -0.169193 14 Cl 14 1.9735 1.100 1.325639 2.388396 -0.818241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.62D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= 0.006754 0.011874 -0.004183 Rot= 1.000000 0.000019 0.000010 0.000050 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 4487187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1222 916. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1212. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1222 916. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -618.018862166 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003458781 0.006257311 -0.002140095 2 6 0.000225943 0.000155330 -0.000257264 3 1 0.000018697 0.000000769 -0.000000204 4 1 -0.000038448 0.000073523 0.000019253 5 1 -0.000020727 0.000054750 -0.000028373 6 6 0.000253008 0.000257152 0.000119876 7 1 -0.000010266 -0.000027197 -0.000072571 8 1 0.000046808 -0.000033603 -0.000002288 9 1 -0.000017975 -0.000014902 0.000017961 10 6 -0.000037736 0.000361845 -0.000092369 11 1 -0.000030455 -0.000050377 -0.000002904 12 1 0.000057326 -0.000016204 0.000021174 13 1 -0.000000179 0.000024478 0.000072152 14 17 -0.003904776 -0.007042876 0.002345651 ------------------------------------------------------------------- Cartesian Forces: Max 0.007042876 RMS 0.001735558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008387337 RMS 0.001050243 Search for a local minimum. Step number 1 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00052 0.00077 0.00136 0.01253 0.01877 Eigenvalues --- 0.02394 0.03950 0.04978 0.05583 0.05635 Eigenvalues --- 0.05762 0.06332 0.15166 0.15771 0.15852 Eigenvalues --- 0.15968 0.16072 0.16252 0.16395 0.16484 Eigenvalues --- 0.17224 0.23847 0.24140 0.30202 0.31947 Eigenvalues --- 0.33355 0.33736 0.33933 0.34241 0.34289 Eigenvalues --- 0.34325 0.34388 0.34424 0.34468 0.35405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38578176D-05 EMin= 5.16626706D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851763 RMS(Int)= 0.00023559 Iteration 2 RMS(Cart)= 0.00023983 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000365 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78102 -0.00019 0.00000 -0.00081 -0.00081 2.78021 R2 2.78153 -0.00021 0.00000 -0.00098 -0.00098 2.78055 R3 2.78141 -0.00019 0.00000 -0.00100 -0.00100 2.78041 R4 6.21342 -0.00839 0.00000 0.00000 0.00000 6.21342 R5 2.05989 0.00001 0.00000 -0.00007 -0.00007 2.05981 R6 2.06516 0.00007 0.00000 0.00070 0.00070 2.06586 R7 2.08979 -0.00001 0.00000 -0.00041 -0.00041 2.08938 R8 2.06540 0.00007 0.00000 0.00055 0.00055 2.06596 R9 2.08901 -0.00001 0.00000 -0.00013 -0.00013 2.08887 R10 2.05981 0.00001 0.00000 -0.00013 -0.00013 2.05967 R11 2.06017 0.00001 0.00000 -0.00011 -0.00011 2.06006 R12 2.06484 0.00006 0.00000 0.00068 0.00068 2.06551 R13 2.08986 -0.00001 0.00000 -0.00029 -0.00029 2.08956 A1 2.08879 -0.00000 0.00000 0.00047 0.00046 2.08925 A2 2.08955 0.00001 0.00000 0.00043 0.00042 2.08997 A3 1.62546 -0.00002 0.00000 -0.00047 -0.00047 1.62499 A4 2.08786 0.00001 0.00000 0.00081 0.00079 2.08865 A5 1.62655 -0.00004 0.00000 -0.00269 -0.00269 1.62386 A6 1.63216 -0.00005 0.00000 -0.00553 -0.00553 1.62663 A7 1.98122 0.00002 0.00000 0.00127 0.00127 1.98248 A8 1.94335 0.00002 0.00000 -0.00297 -0.00297 1.94038 A9 1.84338 -0.00007 0.00000 0.00153 0.00153 1.84491 A10 1.94733 0.00001 0.00000 -0.00018 -0.00018 1.94715 A11 1.89200 0.00003 0.00000 0.00284 0.00284 1.89484 A12 1.84773 -0.00001 0.00000 -0.00246 -0.00246 1.84527 A13 1.94122 0.00001 0.00000 -0.00265 -0.00265 1.93856 A14 1.84561 -0.00007 0.00000 0.00079 0.00079 1.84639 A15 1.98089 0.00002 0.00000 0.00118 0.00118 1.98207 A16 1.84772 -0.00001 0.00000 -0.00200 -0.00200 1.84572 A17 1.94564 0.00001 0.00000 0.00018 0.00018 1.94583 A18 1.89435 0.00003 0.00000 0.00248 0.00248 1.89683 A19 1.98020 0.00003 0.00000 0.00130 0.00130 1.98149 A20 1.94573 0.00002 0.00000 -0.00349 -0.00349 1.94224 A21 1.84183 -0.00007 0.00000 0.00183 0.00183 1.84366 A22 1.94778 0.00000 0.00000 -0.00049 -0.00049 1.94729 A23 1.89009 0.00002 0.00000 0.00338 0.00337 1.89346 A24 1.84928 -0.00001 0.00000 -0.00239 -0.00239 1.84689 D1 -2.98908 0.00004 0.00000 -0.01729 -0.01729 -3.00637 D2 -0.77405 0.00008 0.00000 -0.01899 -0.01899 -0.79304 D3 1.22363 0.00004 0.00000 -0.02247 -0.02247 1.20116 D4 0.35022 -0.00009 0.00000 -0.02725 -0.02725 0.32297 D5 2.56525 -0.00005 0.00000 -0.02895 -0.02895 2.53630 D6 -1.72025 -0.00009 0.00000 -0.03243 -0.03243 -1.75268 D7 -1.32272 -0.00002 0.00000 -0.02063 -0.02062 -1.34334 D8 0.89231 0.00002 0.00000 -0.02232 -0.02232 0.86999 D9 2.88999 -0.00002 0.00000 -0.02580 -0.02580 2.86419 D10 2.53885 -0.00004 0.00000 -0.02614 -0.02614 2.51271 D11 -1.74646 -0.00009 0.00000 -0.02935 -0.02935 -1.77581 D12 0.32815 -0.00008 0.00000 -0.02513 -0.02513 0.30302 D13 -0.80026 0.00009 0.00000 -0.01624 -0.01624 -0.81649 D14 1.19762 0.00004 0.00000 -0.01945 -0.01945 1.17818 D15 -3.01095 0.00005 0.00000 -0.01523 -0.01523 -3.02618 D16 0.87312 0.00000 0.00000 -0.02410 -0.02410 0.84902 D17 2.87100 -0.00004 0.00000 -0.02731 -0.02731 2.84369 D18 -1.33757 -0.00003 0.00000 -0.02309 -0.02309 -1.36066 D19 -2.97957 0.00004 0.00000 -0.01991 -0.01990 -2.99947 D20 -0.76276 0.00007 0.00000 -0.02244 -0.02244 -0.78520 D21 1.23705 0.00004 0.00000 -0.02592 -0.02593 1.21112 D22 0.35962 -0.00009 0.00000 -0.02982 -0.02982 0.32980 D23 2.57643 -0.00005 0.00000 -0.03235 -0.03235 2.54408 D24 -1.70695 -0.00009 0.00000 -0.03584 -0.03584 -1.74279 D25 -1.31051 -0.00001 0.00000 -0.02360 -0.02360 -1.33411 D26 0.90630 0.00002 0.00000 -0.02614 -0.02613 0.88017 D27 2.90611 -0.00001 0.00000 -0.02962 -0.02962 2.87649 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.047050 0.001800 NO RMS Displacement 0.018520 0.001200 NO Predicted change in Energy=-7.050834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205938 -0.369926 0.127504 2 6 0 -0.025322 -0.073076 1.557104 3 1 0 0.983794 -0.269596 1.919291 4 1 0 -0.345457 0.945361 1.792464 5 1 0 -0.727288 -0.739043 2.092078 6 6 0 -1.461310 0.005121 -0.542129 7 1 0 -1.277150 0.327880 -1.570293 8 1 0 -2.050197 -0.926997 -0.621140 9 1 0 -2.045891 0.741714 0.008913 10 6 0 0.756087 -1.242209 -0.564185 11 1 0 0.609541 -1.281958 -1.643692 12 1 0 1.785572 -0.979290 -0.307804 13 1 0 0.591527 -2.254369 -0.150499 14 17 0 1.325873 2.380683 -0.820466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471223 0.000000 3 H 2.153144 1.090007 0.000000 4 H 2.126391 1.093205 1.805302 0.000000 5 H 2.065819 1.105652 1.782706 1.752935 0.000000 6 C 1.471404 2.544593 3.480316 2.753090 2.834010 7 H 2.125310 3.392411 4.200720 3.543651 3.854041 8 H 2.066904 3.094196 4.011368 3.498192 3.024396 9 H 2.152960 2.672729 3.721732 2.472651 2.875923 10 C 1.471327 2.545061 2.676842 3.398920 3.083717 11 H 2.152660 3.479877 3.722875 4.204776 4.004729 12 H 2.127657 2.752896 2.471126 3.557624 3.483047 13 H 2.065033 2.838035 2.894344 3.858927 3.010754 14 Cl 3.288000 3.674167 3.827175 3.417733 4.736146 6 7 8 9 10 6 C 0.000000 7 H 1.093257 0.000000 8 H 1.105384 1.753057 0.000000 9 H 1.089932 1.804470 1.783699 0.000000 10 C 2.544243 2.758893 2.824507 3.480729 0.000000 11 H 2.675526 2.481244 2.871554 3.725275 1.090134 12 H 3.400914 3.561297 3.848901 4.212157 1.093021 13 H 3.077793 3.489381 2.993681 3.994734 1.105750 14 Cl 3.672759 3.398819 4.730574 3.839646 3.676369 11 12 13 14 11 H 0.000000 12 H 1.805340 0.000000 13 H 1.782003 1.753942 0.000000 14 Cl 3.821751 3.429806 4.740446 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4513983 1.6490289 1.6487285 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.9364026491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.205938 -0.369926 0.127504 2 C 2 1.9255 1.100 -0.025322 -0.073076 1.557104 3 H 3 1.4430 1.100 0.983794 -0.269596 1.919291 4 H 4 1.4430 1.100 -0.345457 0.945361 1.792464 5 H 5 1.4430 1.100 -0.727288 -0.739043 2.092078 6 C 6 1.9255 1.100 -1.461310 0.005121 -0.542129 7 H 7 1.4430 1.100 -1.277150 0.327880 -1.570293 8 H 8 1.4430 1.100 -2.050197 -0.926997 -0.621140 9 H 9 1.4430 1.100 -2.045891 0.741714 0.008913 10 C 10 1.9255 1.100 0.756087 -1.242209 -0.564185 11 H 11 1.4430 1.100 0.609541 -1.281958 -1.643692 12 H 12 1.4430 1.100 1.785572 -0.979290 -0.307804 13 H 13 1.4430 1.100 0.591527 -2.254369 -0.150499 14 Cl 14 1.9735 1.100 1.325873 2.380683 -0.820466 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.001711 -0.005364 0.000177 Rot= 1.000000 0.000300 -0.000241 0.000463 Ang= 0.07 deg. 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 Symmetry not used in FoFCou. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 669 493. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 523. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 813 95. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -618.018869395 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003785712 0.006840848 -0.002337707 2 6 0.000009057 0.000014840 -0.000058724 3 1 0.000020645 0.000022459 -0.000013127 4 1 0.000023135 0.000042669 -0.000047648 5 1 0.000016735 -0.000006198 0.000036957 6 6 -0.000009658 -0.000103622 0.000110632 7 1 0.000025675 -0.000019072 -0.000000352 8 1 -0.000032318 -0.000012202 0.000007774 9 1 0.000008675 0.000032578 0.000001371 10 6 -0.000049959 -0.000025950 -0.000007410 11 1 -0.000012599 -0.000009359 0.000004058 12 1 0.000000405 0.000020083 0.000000113 13 1 0.000010502 0.000009077 0.000008114 14 17 -0.003796007 -0.006806151 0.002295949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840848 RMS 0.001777105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008124199 RMS 0.001015782 Search for a local minimum. Step number 2 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.23D-06 DEPred=-7.05D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.6603D-01 3.9492D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 5.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00078 0.00137 0.01248 0.01792 Eigenvalues --- 0.02369 0.04029 0.04972 0.05572 0.05636 Eigenvalues --- 0.05785 0.06365 0.15211 0.15773 0.15857 Eigenvalues --- 0.15968 0.16077 0.16255 0.16392 0.16505 Eigenvalues --- 0.17383 0.23903 0.24181 0.30209 0.31917 Eigenvalues --- 0.33225 0.33777 0.33926 0.34241 0.34287 Eigenvalues --- 0.34324 0.34387 0.34433 0.34461 0.35146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62522553D-07 EMin= 5.17523366D-04 Quartic linear search produced a step of 0.02933. Iteration 1 RMS(Cart)= 0.00132277 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78021 -0.00007 -0.00002 -0.00020 -0.00023 2.77998 R2 2.78055 -0.00007 -0.00003 -0.00016 -0.00019 2.78036 R3 2.78041 -0.00003 -0.00003 -0.00012 -0.00015 2.78025 R4 6.21342 -0.00812 0.00000 0.00000 -0.00000 6.21342 R5 2.05981 0.00000 -0.00000 -0.00002 -0.00002 2.05980 R6 2.06586 0.00001 0.00002 0.00008 0.00010 2.06596 R7 2.08938 0.00003 -0.00001 0.00002 0.00000 2.08938 R8 2.06596 0.00001 0.00002 0.00003 0.00005 2.06600 R9 2.08887 0.00001 -0.00000 0.00002 0.00001 2.08889 R10 2.05967 0.00002 -0.00000 0.00007 0.00007 2.05974 R11 2.06006 -0.00000 -0.00000 -0.00000 -0.00001 2.06005 R12 2.06551 0.00001 0.00002 0.00003 0.00005 2.06556 R13 2.08956 -0.00001 -0.00001 -0.00003 -0.00003 2.08953 A1 2.08925 -0.00001 0.00001 -0.00015 -0.00014 2.08911 A2 2.08997 0.00002 0.00001 0.00021 0.00023 2.09019 A3 1.62499 -0.00001 -0.00001 -0.00033 -0.00034 1.62465 A4 2.08865 -0.00001 0.00002 0.00006 0.00009 2.08874 A5 1.62386 0.00001 -0.00008 0.00022 0.00014 1.62400 A6 1.62663 -0.00001 -0.00016 -0.00055 -0.00072 1.62592 A7 1.98248 0.00000 0.00004 0.00001 0.00005 1.98253 A8 1.94038 -0.00005 -0.00009 -0.00071 -0.00080 1.93958 A9 1.84491 0.00002 0.00004 0.00051 0.00056 1.84547 A10 1.94715 0.00002 -0.00001 -0.00013 -0.00014 1.94701 A11 1.89484 -0.00001 0.00008 0.00029 0.00037 1.89521 A12 1.84527 0.00002 -0.00007 0.00011 0.00004 1.84531 A13 1.93856 -0.00008 -0.00008 -0.00060 -0.00068 1.93788 A14 1.84639 0.00006 0.00002 0.00063 0.00066 1.84705 A15 1.98207 0.00000 0.00003 -0.00004 -0.00001 1.98206 A16 1.84572 0.00000 -0.00006 0.00016 0.00010 1.84582 A17 1.94583 0.00002 0.00001 -0.00018 -0.00017 1.94565 A18 1.89683 -0.00000 0.00007 0.00011 0.00019 1.89701 A19 1.98149 0.00000 0.00004 0.00000 0.00004 1.98154 A20 1.94224 -0.00004 -0.00010 -0.00025 -0.00035 1.94189 A21 1.84366 0.00002 0.00005 0.00014 0.00020 1.84386 A22 1.94729 0.00001 -0.00001 0.00000 -0.00001 1.94728 A23 1.89346 0.00000 0.00010 0.00006 0.00016 1.89362 A24 1.84689 0.00001 -0.00007 0.00006 -0.00001 1.84688 D1 -3.00637 0.00001 -0.00051 -0.00145 -0.00196 -3.00832 D2 -0.79304 -0.00001 -0.00056 -0.00222 -0.00277 -0.79581 D3 1.20116 0.00000 -0.00066 -0.00215 -0.00281 1.19836 D4 0.32297 -0.00000 -0.00080 -0.00222 -0.00301 0.31996 D5 2.53630 -0.00002 -0.00085 -0.00298 -0.00383 2.53247 D6 -1.75268 -0.00000 -0.00095 -0.00291 -0.00387 -1.75655 D7 -1.34334 0.00001 -0.00060 -0.00141 -0.00201 -1.34535 D8 0.86999 -0.00001 -0.00065 -0.00218 -0.00283 0.86716 D9 2.86419 0.00001 -0.00076 -0.00211 -0.00286 2.86133 D10 2.51271 -0.00001 -0.00077 0.00058 -0.00018 2.51252 D11 -1.77581 -0.00001 -0.00086 0.00083 -0.00003 -1.77584 D12 0.30302 0.00002 -0.00074 0.00136 0.00062 0.30364 D13 -0.81649 -0.00000 -0.00048 0.00136 0.00089 -0.81560 D14 1.17818 -0.00000 -0.00057 0.00161 0.00104 1.17922 D15 -3.02618 0.00003 -0.00045 0.00214 0.00170 -3.02448 D16 0.84902 -0.00001 -0.00071 0.00086 0.00015 0.84917 D17 2.84369 -0.00001 -0.00080 0.00110 0.00030 2.84399 D18 -1.36066 0.00003 -0.00068 0.00163 0.00096 -1.35970 D19 -2.99947 0.00002 -0.00058 0.00115 0.00057 -2.99890 D20 -0.78520 0.00000 -0.00066 0.00095 0.00029 -0.78491 D21 1.21112 0.00000 -0.00076 0.00098 0.00022 1.21134 D22 0.32980 0.00001 -0.00087 0.00041 -0.00046 0.32934 D23 2.54408 -0.00000 -0.00095 0.00021 -0.00074 2.54333 D24 -1.74279 -0.00000 -0.00105 0.00024 -0.00081 -1.74360 D25 -1.33411 0.00001 -0.00069 0.00047 -0.00022 -1.33433 D26 0.88017 -0.00001 -0.00077 0.00027 -0.00050 0.87967 D27 2.87649 -0.00001 -0.00087 0.00030 -0.00056 2.87592 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004355 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-1.876614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206179 -0.370555 0.127671 2 6 0 -0.025467 -0.073441 1.557081 3 1 0 0.983124 -0.271745 1.919729 4 1 0 -0.343153 0.946176 1.790902 5 1 0 -0.729356 -0.736929 2.092614 6 6 0 -1.461566 0.004462 -0.541730 7 1 0 -1.276827 0.327115 -1.569849 8 1 0 -2.051065 -0.927269 -0.620843 9 1 0 -2.045698 0.741670 0.009039 10 6 0 0.756283 -1.241863 -0.564465 11 1 0 0.609662 -1.281284 -1.643971 12 1 0 1.785529 -0.977904 -0.308085 13 1 0 0.592853 -2.254299 -0.151057 14 17 0 1.325700 2.380158 -0.819889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471104 0.000000 3 H 2.153062 1.089997 0.000000 4 H 2.125765 1.093259 1.805253 0.000000 5 H 2.066142 1.105654 1.782939 1.753004 0.000000 6 C 1.471303 2.544299 3.480169 2.752970 2.832942 7 H 2.124760 3.391761 4.200377 3.542546 3.852992 8 H 2.067319 3.094418 4.011299 3.499039 3.024234 9 H 2.152893 2.672485 3.721762 2.472958 2.874073 10 C 1.471245 2.545053 2.676528 3.397649 3.085797 11 H 2.152613 3.479800 3.722714 4.203306 4.006415 12 H 2.127360 2.752563 2.470966 3.555153 3.485121 13 H 2.065099 2.838344 2.893265 3.858801 3.014084 14 Cl 3.288000 3.673661 3.828245 3.414323 4.735204 6 7 8 9 10 6 C 0.000000 7 H 1.093281 0.000000 8 H 1.105392 1.753151 0.000000 9 H 1.089969 1.804413 1.783855 0.000000 10 C 2.544150 2.757902 2.825482 3.480576 0.000000 11 H 2.675457 2.480179 2.872558 3.725014 1.090131 12 H 3.400479 3.559936 3.849654 4.211390 1.093047 13 H 3.078192 3.488893 2.995331 3.995424 1.105732 14 Cl 3.672894 3.398613 4.730881 3.839022 3.675392 11 12 13 14 11 H 0.000000 12 H 1.805351 0.000000 13 H 1.782087 1.753944 0.000000 14 Cl 3.820730 3.427822 4.739472 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4518278 1.6494101 1.6490856 Standard basis: 6-31G(d) (6D, 7F) 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 207.9517659043 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.206179 -0.370555 0.127671 2 C 2 1.9255 1.100 -0.025467 -0.073441 1.557081 3 H 3 1.4430 1.100 0.983124 -0.271745 1.919729 4 H 4 1.4430 1.100 -0.343153 0.946176 1.790902 5 H 5 1.4430 1.100 -0.729356 -0.736929 2.092614 6 C 6 1.9255 1.100 -1.461566 0.004462 -0.541730 7 H 7 1.4430 1.100 -1.276827 0.327115 -1.569849 8 H 8 1.4430 1.100 -2.051065 -0.927269 -0.620843 9 H 9 1.4430 1.100 -2.045698 0.741670 0.009039 10 C 10 1.9255 1.100 0.756283 -1.241863 -0.564465 11 H 11 1.4430 1.100 0.609662 -1.281284 -1.643971 12 H 12 1.4430 1.100 1.785529 -0.977904 -0.308085 13 H 13 1.4430 1.100 0.592853 -2.254299 -0.151057 14 Cl 14 1.9735 1.100 1.325700 2.380158 -0.819889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/512969/Gau-9546.chk" B after Tr= -0.000171 -0.000612 0.000290 Rot= 1.000000 -0.000051 0.000007 -0.000011 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 4428675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1202. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1206 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1206 1150. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -618.018869581 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003781383 0.006806621 -0.002345978 2 6 0.000018434 0.000025197 0.000004196 3 1 0.000021608 0.000023574 -0.000003967 4 1 0.000022576 0.000022747 -0.000015777 5 1 0.000027105 0.000016366 0.000020551 6 6 -0.000032265 -0.000024172 0.000021502 7 1 -0.000021568 -0.000021173 -0.000004748 8 1 -0.000001622 -0.000005908 0.000024338 9 1 0.000003905 -0.000006081 0.000005827 10 6 -0.000014037 -0.000028921 -0.000005487 11 1 -0.000015293 -0.000019423 0.000007121 12 1 -0.000003853 0.000002133 -0.000010788 13 1 0.000006373 0.000001677 0.000014662 14 17 -0.003792745 -0.006792637 0.002288547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806621 RMS 0.001772175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109246 RMS 0.001013671 Search for a local minimum. Step number 3 out of a maximum of 74 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-07 DEPred=-1.88D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 9.50D-03 DXMaxT set to 5.15D-01 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00078 0.00140 0.01259 0.01859 Eigenvalues --- 0.02370 0.03978 0.04915 0.05544 0.05637 Eigenvalues --- 0.05792 0.06217 0.15198 0.15594 0.15917 Eigenvalues --- 0.15974 0.16106 0.16226 0.16360 0.16563 Eigenvalues --- 0.17151 0.24039 0.24175 0.30196 0.32181 Eigenvalues --- 0.33657 0.33724 0.34148 0.34239 0.34278 Eigenvalues --- 0.34325 0.34400 0.34418 0.34464 0.36104 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.29040168D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12750 -0.12750 Iteration 1 RMS(Cart)= 0.00042427 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77998 0.00002 -0.00003 0.00009 0.00006 2.78004 R2 2.78036 0.00001 -0.00002 0.00005 0.00003 2.78039 R3 2.78025 0.00001 -0.00002 0.00003 0.00001 2.78026 R4 6.21342 -0.00811 0.00000 0.00000 0.00000 6.21342 R5 2.05980 0.00000 -0.00000 0.00001 0.00001 2.05981 R6 2.06596 -0.00000 0.00001 -0.00000 0.00001 2.06597 R7 2.08938 0.00001 0.00000 0.00001 0.00001 2.08939 R8 2.06600 0.00001 0.00001 0.00004 0.00005 2.06605 R9 2.08889 -0.00001 0.00000 -0.00004 -0.00003 2.08885 R10 2.05974 -0.00001 0.00001 -0.00003 -0.00002 2.05972 R11 2.06005 -0.00000 -0.00000 -0.00001 -0.00001 2.06004 R12 2.06556 0.00000 0.00001 0.00001 0.00001 2.06557 R13 2.08953 -0.00000 -0.00000 -0.00001 -0.00002 2.08951 A1 2.08911 0.00001 -0.00002 0.00007 0.00005 2.08915 A2 2.09019 -0.00001 0.00003 -0.00005 -0.00002 2.09017 A3 1.62465 -0.00000 -0.00004 -0.00002 -0.00007 1.62458 A4 2.08874 -0.00001 0.00001 -0.00003 -0.00002 2.08872 A5 1.62400 0.00000 0.00002 0.00003 0.00005 1.62404 A6 1.62592 0.00000 -0.00009 0.00009 0.00000 1.62592 A7 1.98253 0.00001 0.00001 0.00006 0.00006 1.98260 A8 1.93958 -0.00000 -0.00010 -0.00000 -0.00010 1.93947 A9 1.84547 0.00001 0.00007 0.00001 0.00008 1.84554 A10 1.94701 -0.00000 -0.00002 -0.00003 -0.00005 1.94696 A11 1.89521 -0.00001 0.00005 -0.00006 -0.00001 1.89520 A12 1.84531 0.00000 0.00000 0.00003 0.00003 1.84534 A13 1.93788 0.00000 -0.00009 -0.00001 -0.00010 1.93778 A14 1.84705 0.00000 0.00008 0.00000 0.00009 1.84713 A15 1.98206 -0.00000 -0.00000 0.00001 0.00001 1.98207 A16 1.84582 -0.00000 0.00001 -0.00010 -0.00009 1.84573 A17 1.94565 -0.00000 -0.00002 -0.00002 -0.00004 1.94561 A18 1.89701 0.00000 0.00002 0.00011 0.00014 1.89715 A19 1.98154 0.00000 0.00001 0.00005 0.00005 1.98159 A20 1.94189 -0.00001 -0.00004 -0.00008 -0.00013 1.94177 A21 1.84386 0.00001 0.00003 0.00003 0.00005 1.84391 A22 1.94728 0.00000 -0.00000 -0.00001 -0.00002 1.94726 A23 1.89362 -0.00000 0.00002 0.00007 0.00009 1.89370 A24 1.84688 -0.00000 -0.00000 -0.00005 -0.00005 1.84684 D1 -3.00832 -0.00000 -0.00025 -0.00020 -0.00045 -3.00878 D2 -0.79581 -0.00000 -0.00035 -0.00020 -0.00055 -0.79636 D3 1.19836 0.00000 -0.00036 -0.00016 -0.00052 1.19783 D4 0.31996 0.00000 -0.00038 -0.00008 -0.00047 0.31949 D5 2.53247 -0.00000 -0.00049 -0.00008 -0.00057 2.53190 D6 -1.75655 0.00000 -0.00049 -0.00005 -0.00054 -1.75709 D7 -1.34535 0.00000 -0.00026 -0.00017 -0.00043 -1.34578 D8 0.86716 -0.00000 -0.00036 -0.00017 -0.00053 0.86663 D9 2.86133 0.00000 -0.00037 -0.00014 -0.00050 2.86083 D10 2.51252 0.00000 -0.00002 -0.00069 -0.00071 2.51181 D11 -1.77584 -0.00000 -0.00000 -0.00081 -0.00082 -1.77666 D12 0.30364 0.00000 0.00008 -0.00066 -0.00058 0.30306 D13 -0.81560 -0.00000 0.00011 -0.00081 -0.00070 -0.81630 D14 1.17922 -0.00000 0.00013 -0.00093 -0.00080 1.17842 D15 -3.02448 -0.00000 0.00022 -0.00078 -0.00057 -3.02505 D16 0.84917 0.00000 0.00002 -0.00069 -0.00067 0.84851 D17 2.84399 -0.00000 0.00004 -0.00081 -0.00077 2.84322 D18 -1.35970 0.00000 0.00012 -0.00066 -0.00054 -1.36024 D19 -2.99890 0.00000 0.00007 -0.00045 -0.00038 -2.99928 D20 -0.78491 0.00000 0.00004 -0.00050 -0.00046 -0.78537 D21 1.21134 -0.00000 0.00003 -0.00058 -0.00055 1.21079 D22 0.32934 0.00000 -0.00006 -0.00034 -0.00040 0.32894 D23 2.54333 0.00000 -0.00009 -0.00039 -0.00049 2.54285 D24 -1.74360 -0.00000 -0.00010 -0.00047 -0.00057 -1.74417 D25 -1.33433 -0.00000 -0.00003 -0.00043 -0.00046 -1.33478 D26 0.87967 -0.00000 -0.00006 -0.00048 -0.00054 0.87913 D27 2.87592 -0.00000 -0.00007 -0.00056 -0.00063 2.87529 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-7.528882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4711 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4713 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4712 -DE/DX = 0.0 ! ! R4 R(1,14) 3.288 -DE/DX = -0.0081 ! ! R5 R(2,3) 1.09 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.09 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.093 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6969 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7593 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.0854 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.6759 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.0481 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.1581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5907 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1296 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7374 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5555 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5878 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.7284 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0326 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.828 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.5635 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.7576 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4777 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6909 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.5336 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.2622 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.6452 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5707 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.4963 -DE/DX = 0.0 ! ! A24 A(12,10,13) 105.8187 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.3642 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.5967 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.6607 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 18.3322 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 145.0998 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -100.6428 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -77.083 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 49.6846 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 163.942 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 143.9569 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -101.7484 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 17.3975 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.7305 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.5641 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.29 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 48.6541 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 162.9488 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -77.9053 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.8245 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.9718 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.4049 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 18.8697 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 145.7223 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -99.9009 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -76.4513 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 50.4014 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 164.7781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -618.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.063261 -0.063125 -0.062748 -0.062166 -0.061418 R1 1.526339 1.524803 1.522534 1.520713 1.518910 R2 1.526356 1.524805 1.522541 1.520721 1.518921 R3 1.526366 1.524828 1.522571 1.520749 1.518949 R4 1.888000 1.916000 1.944000 1.972000 2.000000 R5 1.093879 1.093863 1.093559 1.093401 1.093244 R6 1.093881 1.093853 1.093549 1.093395 1.093239 R7 1.096980 1.096937 1.097451 1.097731 1.097997 R8 1.093875 1.093843 1.093537 1.093384 1.093227 R9 1.097026 1.096990 1.097502 1.097778 1.098041 R10 1.093876 1.093864 1.093557 1.093398 1.093241 R11 1.093881 1.093870 1.093562 1.093404 1.093246 R12 1.093883 1.093863 1.093555 1.093400 1.093244 R13 1.097019 1.096975 1.097489 1.097768 1.098035 A1 112.177201 112.537129 112.827709 113.146221 113.459452 A2 112.172271 112.524716 112.820382 113.143316 113.459042 A3 106.607829 106.205411 105.862732 105.483745 105.105358 A4 112.179382 112.542406 112.839426 113.162251 113.479337 A5 106.607026 106.195282 105.855745 105.476952 105.096788 A6 106.609354 106.199786 105.858433 105.478360 105.098357 A7 111.315647 111.386599 111.413781 111.472631 111.523217 A8 111.319234 111.390558 111.415949 111.473261 111.523049 A9 108.811249 108.615754 108.532480 108.398405 108.264523 A10 108.847140 108.888344 108.974831 109.045833 109.115561 A11 108.225217 108.230138 108.200376 108.170662 108.150202 A12 108.223711 108.226965 108.196585 108.166676 108.144893 A13 111.311097 111.378344 111.406275 111.465863 111.516478 A14 108.823912 108.635155 108.551344 108.417328 108.285450 A15 111.312986 111.380415 111.406916 111.464101 111.512682 A16 108.225348 108.229481 108.200256 108.171651 108.151068 A17 108.845468 108.888106 108.973723 109.043644 109.112904 A18 108.223674 108.227363 108.195978 108.165437 108.143514 A19 111.313955 111.386690 111.413716 111.471174 111.520930 A20 111.313204 111.379033 111.404716 111.462763 111.512071 A21 108.824319 108.635695 108.553318 108.420137 108.288591 A22 108.846502 108.888449 108.973615 109.043833 109.113102 A23 108.226629 108.234240 108.202701 108.171545 108.150032 A24 108.217640 108.214299 108.186042 108.158220 108.137012 D1 -177.179029 -176.777431 -176.384125 -175.928391 -175.477611 D2 -55.542993 -54.988803 -54.447310 -53.817831 -53.205499 D3 63.639151 64.116124 64.582601 65.124626 65.655135 D4 55.495708 54.801148 54.268708 53.685935 53.086729 D5 177.131743 176.589776 176.205523 175.796495 175.358841 D6 -63.686113 -64.305297 -64.764566 -65.261048 -65.780525 D7 -60.841745 -60.987602 -61.057440 -61.121341 -61.196279 D8 60.794290 60.801027 60.879375 60.989219 61.075833 D9 179.976434 179.905953 179.909286 179.931677 179.936467 D10 177.105333 176.561650 176.202273 175.808387 175.382738 D11 -63.707384 -64.325363 -64.757141 -65.235473 -65.739716 D12 55.478983 54.786266 54.278564 53.711972 53.126292 D13 -55.573205 -55.026184 -54.460341 -53.815460 -53.191586 D14 63.614078 64.086804 64.580245 65.140680 65.685960 D15 -177.199555 -176.801567 -176.384049 -175.911874 -175.448032 D16 60.767566 60.765731 60.871394 60.997267 61.096280 D17 179.954849 179.878719 179.911980 179.953407 179.973826 D18 -60.858784 -61.009652 -61.052315 -61.099148 -61.160166 D19 -177.229524 -176.864479 -176.458113 -175.997976 -175.548186 D20 -55.599701 -55.083758 -54.530843 -53.898494 -53.288737 D21 63.579614 64.011284 64.492561 65.041057 65.570906 D22 55.446379 54.716862 54.200738 53.624410 53.025936 D23 177.076202 176.497582 176.128008 175.723892 175.285385 D24 -63.744483 -64.407376 -64.848588 -65.336557 -65.854971 D25 -60.892990 -61.072346 -61.129384 -61.187473 -61.260991 D26 60.736833 60.708374 60.797886 60.912009 60.998457 D27 179.916148 179.803416 179.821290 179.851559 179.858101 6 7 8 9 10 Eigenvalues -- -0.060535 -0.059541 -0.058461 -0.057314 -0.056117 R1 1.517131 1.515388 1.513672 1.511985 1.510329 R2 1.517146 1.515405 1.513693 1.512013 1.510362 R3 1.517175 1.515432 1.513718 1.512032 1.510377 R4 2.028000 2.056000 2.084000 2.112000 2.140000 R5 1.093089 1.092938 1.092790 1.092645 1.092506 R6 1.093084 1.092933 1.092785 1.092641 1.092502 R7 1.098264 1.098534 1.098809 1.099085 1.099364 R8 1.093073 1.092922 1.092776 1.092635 1.092498 R9 1.098305 1.098571 1.098838 1.099106 1.099373 R10 1.093086 1.092935 1.092786 1.092642 1.092502 R11 1.093091 1.092940 1.092792 1.092649 1.092509 R12 1.093089 1.092937 1.092789 1.092645 1.092506 R13 1.098306 1.098580 1.098857 1.099136 1.099415 A1 113.765245 114.063585 114.354185 114.636865 114.911656 A2 113.768352 114.071479 114.367795 114.656712 114.937225 A3 104.727337 104.350179 103.974652 103.601411 103.230775 A4 113.788701 114.089735 114.382126 114.665889 114.940913 A5 104.717922 104.340359 103.964353 103.589895 103.217324 A6 104.719758 104.342415 103.966775 103.593183 103.222515 A7 111.570977 111.617801 111.663429 111.708055 111.751326 A8 111.569762 111.615094 111.659127 111.702007 111.743903 A9 108.132433 108.002788 107.875634 107.751017 107.629102 A10 109.186496 109.258197 109.330636 109.403707 109.477136 A11 108.131663 108.112682 108.093145 108.072707 108.051609 A12 108.123845 108.101880 108.079289 108.056130 108.032489 A13 111.564379 111.611647 111.657952 111.703202 111.747349 A14 108.154680 108.025309 107.898025 107.773194 107.650826 A15 111.558722 111.604122 111.648662 111.692328 111.735200 A16 108.131225 108.110118 108.087897 108.064671 108.040573 A17 109.183774 109.255719 109.328634 109.402378 109.476734 A18 108.123107 108.102240 108.080751 108.058426 108.035323 A19 111.567629 111.612857 111.656404 111.698526 111.739586 A20 111.558775 111.605077 111.650756 111.695727 111.739806 A21 108.158416 108.029676 107.903021 107.778677 107.656610 A22 109.183730 109.255306 109.327628 109.400499 109.473714 A23 108.130007 108.109413 108.088345 108.066735 108.044551 A24 108.117002 108.096578 108.075657 108.054107 108.032032 D1 -175.030564 -174.580976 -174.126468 -173.669569 -173.207895 D2 -52.598977 -51.990027 -51.376452 -50.760691 -50.140867 D3 66.180075 66.707084 67.238801 67.772975 68.311794 D4 52.476313 51.861659 51.246648 50.629776 50.015046 D5 174.907900 174.452608 173.996664 173.538654 173.082075 D6 -66.313049 -66.850281 -67.388083 -67.927679 -68.465265 D7 -61.278969 -61.362739 -61.444475 -61.526295 -61.605090 D8 61.152618 61.228211 61.305542 61.382583 61.461938 D9 179.931669 179.925321 179.920795 179.916249 179.914599 D10 174.947048 174.508122 174.066399 173.620592 173.168485 D11 -66.253987 -66.772511 -67.294420 -67.820687 -68.353383 D12 52.531670 51.932774 51.330580 50.724073 50.111308 D13 -52.569617 -51.943095 -51.313296 -50.682865 -50.056068 D14 66.229347 66.776271 67.325885 67.875856 68.422064 D15 -174.984995 -174.518443 -174.049115 -173.579384 -173.113245 D16 61.189833 61.284031 61.378276 61.470475 61.557699 D17 179.988797 180.003398 -179.982543 -179.970804 -179.964169 D18 -61.225546 -61.291317 -61.357543 -61.426044 -61.499478 D19 -175.093589 -174.627028 -174.148633 -173.662557 -173.175763 D20 -52.675893 -52.050650 -51.413723 -50.769416 -50.124844 D21 66.104661 66.651007 67.209401 67.775475 68.342110 D22 52.424570 51.827899 51.237308 50.649789 50.059960 D23 174.842266 174.404277 173.972217 173.542930 173.110879 D24 -66.377180 -66.894067 -67.404658 -67.912179 -68.422167 D25 -61.333783 -61.398003 -61.452824 -61.501598 -61.550729 D26 61.083913 61.178375 61.282086 61.391542 61.500190 D27 179.864467 179.880031 179.905210 179.936433 179.967144 11 12 13 14 15 Eigenvalues -- -0.054884 -0.053628 -0.052357 -0.051081 -0.049806 R1 1.508702 1.507110 1.505552 1.504030 1.502545 R2 1.508742 1.507153 1.505595 1.504069 1.502577 R3 1.508751 1.507157 1.505596 1.504068 1.502576 R4 2.168000 2.196000 2.224000 2.252000 2.280000 R5 1.092371 1.092242 1.092119 1.092002 1.091890 R6 1.092367 1.092238 1.092114 1.091996 1.091883 R7 1.099643 1.099922 1.100201 1.100478 1.100753 R8 1.092365 1.092235 1.092110 1.091990 1.091875 R9 1.099641 1.099908 1.100174 1.100438 1.100702 R10 1.092367 1.092236 1.092110 1.091990 1.091875 R11 1.092375 1.092246 1.092122 1.092005 1.091892 R12 1.092371 1.092241 1.092116 1.091996 1.091882 R13 1.099693 1.099971 1.100246 1.100518 1.100786 A1 115.178547 115.437530 115.687980 115.929925 116.163086 A2 115.208622 115.470338 115.721882 115.963538 116.194988 A3 102.863024 102.498336 102.137133 101.779101 101.425146 A4 115.207299 115.465402 115.714935 115.955634 116.186870 A5 102.846829 102.478594 102.113940 101.753400 101.398156 A6 102.855363 102.491960 102.132978 101.778695 101.429564 A7 111.793267 111.833774 111.872813 111.910405 111.946838 A8 111.784855 111.824838 111.863810 111.901661 111.938599 A9 107.510006 107.394000 107.281310 107.172261 107.066565 A10 109.550798 109.624327 109.697565 109.770347 109.842722 A11 108.029809 108.007287 107.984134 107.960233 107.935363 A12 108.008371 107.984064 107.959515 107.934808 107.909891 A13 111.790327 111.832097 111.872787 111.912139 111.950397 A14 107.530980 107.413982 107.299771 107.188621 107.080660 A15 111.777281 111.818497 111.858895 111.898445 111.937396 A16 108.015729 107.990232 107.964085 107.937620 107.910217 A17 109.551499 109.626423 109.701252 109.775679 109.849493 A18 108.011549 107.987077 107.962068 107.936566 107.910777 A19 111.779895 111.819742 111.859257 111.898295 111.936870 A20 111.782905 111.824810 111.865482 111.904867 111.943069 A21 107.536623 107.418912 107.303537 107.190991 107.081607 A22 109.547190 109.620610 109.693957 109.767168 109.840132 A23 108.021829 107.998732 107.975241 107.951327 107.926952 A24 108.009458 107.986288 107.962413 107.937654 107.911718 D1 -172.743715 -172.278432 -171.811744 -171.346369 -170.884193 D2 -49.519388 -48.898254 -48.277447 -47.660000 -47.047387 D3 68.852947 69.394943 69.937847 70.478867 71.016402 D4 49.401383 48.788125 48.178270 47.570134 46.964913 D5 172.625709 172.168303 171.712566 171.256503 170.801720 D6 -69.001955 -69.538500 -70.072139 -70.604630 -71.134491 D7 -61.682625 -61.759865 -61.834828 -61.909642 -61.984236 D8 61.541701 61.620313 61.699468 61.776727 61.852570 D9 179.914036 179.913510 179.914763 179.915595 179.916359 D10 172.710373 172.246194 171.779872 171.308448 170.833925 D11 -68.892057 -69.436472 -69.982665 -70.533165 -71.086503 D12 49.492908 48.869234 48.244434 47.616188 46.986427 D13 -49.434160 -48.818314 -48.207335 -47.604948 -47.012079 D14 68.963410 69.499019 70.030128 70.553439 71.067493 D15 -172.651626 -172.195275 -171.742772 -171.297208 -170.859577 D16 61.639689 61.715948 61.789254 61.856556 61.918063 D17 -179.962741 -179.966719 -179.973284 -179.985057 179.997636 D18 -61.577776 -61.661013 -61.746184 -61.835704 -61.929434 D19 -172.696283 -172.226731 -171.770647 -171.325109 -170.886184 D20 -49.488000 -48.861870 -48.249963 -47.649604 -47.056937 D21 68.901172 69.449560 69.983651 70.506181 71.020920 D22 49.461057 48.851386 48.230251 47.601494 46.972008 D23 172.669340 172.216248 171.750935 171.276999 170.801255 D24 -68.941487 -69.472322 -70.015451 -70.567216 -71.120888 D25 -61.607740 -61.674972 -61.755096 -61.845094 -61.939636 D26 61.600543 61.689889 61.765588 61.830411 61.889611 D27 179.989716 180.001319 179.999202 179.986196 179.967468 16 17 18 19 20 Eigenvalues -- -0.048538 -0.047282 -0.046043 -0.044823 -0.043624 R1 1.501096 1.499683 1.498305 1.496964 1.495659 R2 1.501121 1.499703 1.498323 1.496979 1.495672 R3 1.501122 1.499708 1.498331 1.496992 1.495689 R4 2.308000 2.336000 2.364000 2.392000 2.420000 R5 1.091785 1.091685 1.091591 1.091502 1.091419 R6 1.091776 1.091673 1.091575 1.091482 1.091395 R7 1.101025 1.101294 1.101559 1.101819 1.102072 R8 1.091765 1.091661 1.091562 1.091470 1.091383 R9 1.100964 1.101222 1.101479 1.101733 1.101985 R10 1.091766 1.091662 1.091565 1.091472 1.091386 R11 1.091786 1.091685 1.091589 1.091498 1.091411 R12 1.091773 1.091671 1.091574 1.091484 1.091399 R13 1.101049 1.101307 1.101561 1.101810 1.102054 A1 116.387666 116.603023 116.808783 117.004828 117.191373 A2 116.416308 116.627180 116.827388 117.017043 117.196437 A3 101.076119 100.733541 100.398437 100.070718 99.750427 A4 116.408485 116.620181 116.822444 117.016011 117.201171 A5 101.048008 100.703863 100.365929 100.034366 99.709051 A6 101.085624 100.747495 100.415407 100.089503 99.769986 A7 111.982246 112.017016 112.051467 112.085428 112.118756 A8 111.974835 112.010812 112.046887 112.082744 112.118193 A9 106.964261 106.864555 106.766948 106.671879 106.579850 A10 109.914715 109.986460 110.058008 110.129131 110.199586 A11 107.909343 107.882310 107.854409 107.825721 107.796270 A12 107.884526 107.858350 107.830951 107.802583 107.773356 A13 111.987144 112.022600 112.057123 112.090530 112.122985 A14 106.976649 106.876099 106.778766 106.684892 106.594336 A15 111.975621 112.013307 112.050143 112.085758 112.119968 A16 107.881877 107.852621 107.822533 107.792308 107.761924 A17 109.922329 109.994195 110.065060 110.134981 110.204008 A18 107.884931 107.859082 107.833401 107.807512 107.781573 A19 111.975038 112.012980 112.050836 112.088693 112.126454 A20 111.980075 112.015876 112.050355 112.083362 112.114751 A21 106.976052 106.873868 106.774751 106.678700 106.585808 A22 109.912775 109.985081 110.056930 110.128166 110.198491 A23 107.901640 107.875356 107.848213 107.820474 107.792432 A24 107.884450 107.856202 107.827292 107.797713 107.767689 D1 -170.428338 -169.980889 -169.542921 -169.115414 -168.696758 D2 -46.442457 -45.846504 -45.260027 -44.684683 -44.119447 D3 71.547448 72.070028 72.583025 73.085185 73.577864 D4 46.360742 45.759094 45.160764 44.565390 43.975272 D5 170.346623 169.893479 169.443658 168.996122 168.552583 D6 -71.663472 -72.189989 -72.713290 -73.234010 -73.750106 D7 -62.061247 -62.140893 -62.223379 -62.309419 -62.397273 D8 61.924634 61.993492 62.059515 62.121313 62.180037 D9 179.914539 179.910024 179.902567 179.891181 179.877348 D10 170.354333 169.873884 169.401392 168.937280 168.488710 D11 -71.644412 -72.202831 -72.752794 -73.292988 -73.816278 D12 46.354097 45.723118 45.102333 44.492541 43.900880 D13 -46.431842 -45.863575 -45.300562 -44.743174 -44.184881 D14 71.569413 72.059710 72.545252 73.026558 73.510131 D15 -170.432078 -170.014341 -169.599620 -169.187913 -168.772710 D16 61.970696 62.016442 62.062762 62.109963 62.164982 D17 179.971951 179.939727 179.908576 179.879694 179.859994 D18 -62.029539 -62.134324 -62.236296 -62.334776 -62.422848 D19 -170.453774 -170.027304 -169.609885 -169.205729 -168.816086 D20 -46.471943 -45.893957 -45.326243 -44.773287 -44.236937 D21 71.528108 72.028547 72.519110 72.995222 73.455283 D22 46.343035 45.718866 45.098582 44.478875 43.859173 D23 170.324866 169.852213 169.382224 168.911317 168.438322 D24 -71.675084 -72.225283 -72.772422 -73.320174 -73.869458 D25 -62.037375 -62.135513 -62.235700 -62.341932 -62.454996 D26 61.944456 61.997834 62.047942 62.090510 62.124153 D27 179.944506 179.920338 179.893295 179.859019 179.816373 21 22 23 24 25 Eigenvalues -- -0.042449 -0.041299 -0.040175 -0.039077 -0.038007 R1 1.494394 1.493166 1.491976 1.490822 1.489703 R2 1.494402 1.493171 1.491979 1.490828 1.489713 R3 1.494422 1.493192 1.491999 1.490846 1.489731 R4 2.448000 2.476000 2.504000 2.532000 2.560000 R5 1.091341 1.091270 1.091204 1.091142 1.091085 R6 1.091313 1.091237 1.091168 1.091104 1.091047 R7 1.102317 1.102553 1.102783 1.103006 1.103226 R8 1.091302 1.091229 1.091162 1.091102 1.091047 R9 1.102230 1.102469 1.102703 1.102930 1.103150 R10 1.091306 1.091232 1.091164 1.091101 1.091044 R11 1.091330 1.091254 1.091183 1.091118 1.091059 R12 1.091321 1.091248 1.091180 1.091118 1.091061 R13 1.102292 1.102524 1.102751 1.102972 1.103187 A1 117.368997 117.537545 117.696955 117.847325 117.989190 A2 117.366418 117.527632 117.680904 117.826979 117.966869 A3 99.436896 99.130253 98.830545 98.537390 98.249669 A4 117.378100 117.546170 117.704569 117.852403 117.990220 A5 99.389279 99.075963 98.770581 98.475094 98.189520 A6 99.456884 99.150935 98.852439 98.561879 98.278201 A7 112.151153 112.182592 112.213189 112.243023 112.272070 A8 112.152485 112.185158 112.215942 112.244749 112.271518 A9 106.491704 106.407391 106.326564 106.248735 106.173867 A10 110.269104 110.337667 110.405372 110.472288 110.538274 A11 107.766084 107.735397 107.704517 107.673730 107.643319 A12 107.743844 107.714444 107.685286 107.656542 107.628241 A13 112.154190 112.183984 112.212591 112.240193 112.266956 A14 106.507212 106.423311 106.342249 106.263903 106.188720 A15 112.152713 112.184181 112.214818 112.245152 112.274853 A16 107.731763 107.701886 107.671995 107.641570 107.610057 A17 110.272135 110.339415 110.406046 110.472021 110.537110 A18 107.755512 107.729417 107.703048 107.676295 107.649710 A19 112.163741 112.200149 112.234909 112.267363 112.297072 A20 112.144421 112.172676 112.199792 112.226497 112.252745 A21 106.496353 106.410335 106.328105 106.249813 106.175861 A22 110.267679 110.335501 110.401813 110.466587 110.529776 A23 107.764529 107.737249 107.710734 107.684577 107.658074 A24 107.737289 107.706418 107.675309 107.644205 107.614017 D1 -168.286353 -167.887060 -167.499613 -167.124567 -166.759343 D2 -43.564909 -43.024359 -42.498553 -41.987995 -41.490390 D3 74.061273 74.532316 74.990040 75.433803 75.865882 D4 43.390258 42.810050 42.236594 41.672274 41.117860 D5 168.111702 167.672750 167.237653 166.808846 166.386813 D6 -74.262116 -74.770574 -75.273754 -75.769356 -76.256915 D7 -62.487201 -62.580809 -62.676928 -62.773856 -62.869337 D8 62.234242 62.281891 62.324132 62.362717 62.399616 D9 179.860425 179.838567 179.812725 179.784515 179.755888 D10 168.050952 167.622587 167.201326 166.784731 166.374065 D11 -74.327027 -74.826798 -75.318354 -75.804740 -76.284997 D12 43.322937 42.757233 42.200718 41.650429 41.108079 D13 -43.629391 -43.080261 -42.541976 -42.019491 -41.509701 D14 73.992630 74.470354 74.938344 75.391037 75.831237 D15 -168.357405 -167.945616 -167.542584 -167.153794 -166.775687 D16 62.223928 62.284586 62.343604 62.397650 62.448969 D17 179.845949 179.835202 179.823923 179.808179 179.789907 D18 -62.504087 -62.580768 -62.657004 -62.736652 -62.817017 D19 -168.441289 -168.077958 -167.718563 -167.353177 -166.978615 D20 -43.718226 -43.214181 -42.717889 -42.219437 -41.716121 D21 73.898466 74.327793 74.750828 75.178256 75.614094 D22 43.238230 42.621822 42.019927 41.445138 40.898877 D23 167.961293 167.485599 167.020601 166.578879 166.161372 D24 -74.422015 -74.972427 -75.510682 -76.023428 -76.508413 D25 -62.575527 -62.699193 -62.817835 -62.921346 -63.008065 D26 62.147536 62.164584 62.182839 62.212394 62.254429 D27 179.764228 179.706558 179.651557 179.610087 179.584644 26 27 28 29 30 Eigenvalues -- -0.036964 -0.035948 -0.034959 -0.033998 -0.033063 R1 1.488622 1.487579 1.486575 1.485612 1.484688 R2 1.488638 1.487601 1.486605 1.485645 1.484724 R3 1.488656 1.487621 1.486625 1.485671 1.484758 R4 2.588000 2.616000 2.644000 2.672000 2.700000 R5 1.091031 1.090982 1.090938 1.090900 1.090867 R6 1.090996 1.090951 1.090911 1.090877 1.090848 R7 1.103441 1.103651 1.103853 1.104048 1.104234 R8 1.090999 1.090955 1.090915 1.090879 1.090847 R9 1.103363 1.103566 1.103763 1.103953 1.104136 R10 1.090993 1.090947 1.090906 1.090869 1.090835 R11 1.091005 1.090956 1.090911 1.090871 1.090836 R12 1.091007 1.090959 1.090915 1.090876 1.090842 R13 1.103397 1.103600 1.103799 1.103993 1.104178 A1 118.122533 118.247594 118.365392 118.476052 118.579419 A2 118.100096 118.226253 118.344794 118.456013 118.560422 A3 97.968135 97.694317 97.429158 97.173722 96.929125 A4 118.118449 118.238501 118.350988 118.455835 118.552800 A5 97.913988 97.646788 97.386478 97.133464 96.889699 A6 98.002702 97.735095 97.475674 97.224450 96.980545 A7 112.300328 112.327930 112.354385 112.379500 112.403163 A8 112.296282 112.319567 112.341834 112.363300 112.384735 A9 106.101756 106.032283 105.965687 105.902669 105.842914 A10 110.602750 110.665290 110.725482 110.783542 110.839937 A11 107.613860 107.585295 107.557726 107.530220 107.502341 A12 107.600650 107.573724 107.547635 107.522374 107.497468 A13 112.292835 112.317678 112.341362 112.363760 112.385371 A14 106.116839 106.048747 105.983965 105.922206 105.862881 A15 112.303923 112.331885 112.359177 112.385730 112.411840 A16 107.577796 107.545165 107.512403 107.479598 107.446775 A17 110.600947 110.663165 110.723792 110.783322 110.842159 A18 107.623286 107.597279 107.571581 107.546082 107.520037 A19 112.324301 112.349593 112.373243 112.395214 112.415133 A20 112.278882 112.304601 112.329777 112.354884 112.380957 A21 106.105771 106.039478 105.976538 105.916999 105.860166 A22 110.591725 110.652679 110.712763 110.772034 110.830468 A23 107.630803 107.602415 107.573925 107.545031 107.515584 A24 107.584633 107.555958 107.527125 107.497855 107.468317 D1 -166.401060 -166.046113 -165.689371 -165.330660 -164.974136 D2 -41.003644 -40.524234 -40.047634 -39.573391 -39.104533 D3 76.288593 76.705614 77.122074 77.538948 77.952855 D4 40.578872 40.058570 39.562223 39.092072 38.646829 D5 165.976288 165.580449 165.203959 164.849340 164.516432 D6 -76.731475 -77.189703 -77.626333 -78.038320 -78.426180 D7 -62.959758 -63.042410 -63.112887 -63.169775 -63.214232 D8 62.437657 62.479469 62.528850 62.587494 62.655371 D9 179.729894 179.709317 179.698558 179.699833 179.712760 D10 165.971189 165.579574 165.199147 164.829703 164.476796 D11 -76.756794 -77.215991 -77.662732 -78.097360 -78.514383 D12 40.576075 40.058901 39.556225 39.067356 38.596685 D13 -41.013735 -40.528332 -40.054022 -39.592984 -39.142355 D14 76.258283 76.676103 77.084098 77.479952 77.866466 D15 -166.408849 -166.049005 -165.696945 -165.355332 -165.022466 D16 62.498323 62.548182 62.597816 62.645395 62.693966 D17 179.770340 179.752617 179.735936 179.718331 179.702786 D18 -62.896791 -62.972490 -63.045107 -63.116953 -63.186145 D19 -166.596310 -166.217663 -165.841724 -165.466928 -165.080700 D20 -41.208467 -40.707389 -40.211658 -39.719302 -39.217269 D21 76.057565 76.497426 76.933516 77.367750 77.813502 D22 40.382511 39.884627 39.406203 38.950827 38.533927 D23 165.770354 165.394901 165.036269 164.698452 164.397358 D24 -76.963614 -77.400285 -77.818557 -78.214496 -78.571870 D25 -63.077833 -63.140442 -63.193699 -63.234600 -63.249544 D26 62.310010 62.369833 62.436367 62.513025 62.613887 D27 179.576042 179.574647 179.581541 179.600078 179.644658 31 32 33 34 35 Eigenvalues -- -0.032155 -0.031274 -0.030419 -0.029588 -0.028781 R1 1.483800 1.482943 1.482120 1.481327 1.480568 R2 1.483842 1.482996 1.482186 1.481409 1.480661 R3 1.483882 1.483036 1.482223 1.481443 1.480706 R4 2.728000 2.756000 2.784000 2.812000 2.840000 R5 1.090839 1.090813 1.090791 1.090775 1.090765 R6 1.090821 1.090799 1.090780 1.090763 1.090747 R7 1.104413 1.104588 1.104759 1.104927 1.105086 R8 1.090816 1.090788 1.090765 1.090746 1.090734 R9 1.104313 1.104483 1.104644 1.104800 1.104951 R10 1.090805 1.090780 1.090762 1.090750 1.090742 R11 1.090806 1.090782 1.090765 1.090754 1.090747 R12 1.090812 1.090786 1.090764 1.090743 1.090727 R13 1.104359 1.104535 1.104705 1.104869 1.105023 A1 118.675583 118.765215 118.849283 118.929602 119.008112 A2 118.659090 118.752624 118.841386 118.924712 118.999722 A3 96.695408 96.471661 96.256929 96.050633 95.853778 A4 118.642461 118.726008 118.804354 118.878547 118.948802 A5 96.655781 96.431047 96.214174 96.002911 95.795656 A6 96.741656 96.505470 96.270400 96.034942 95.803168 A7 112.425779 112.447015 112.466300 112.482816 112.496000 A8 112.406504 112.428943 112.452346 112.476360 112.501255 A9 105.785763 105.731254 105.679939 105.632197 105.588201 A10 110.895339 110.950071 111.004180 111.057666 111.110055 A11 107.473919 107.444101 107.412739 107.380759 107.347478 A12 107.472166 107.446929 107.421614 107.396230 107.372164 A13 112.406762 112.428540 112.450168 112.470164 112.486971 A14 105.805985 105.752249 105.702854 105.657929 105.616790 A15 112.436822 112.459528 112.479198 112.496900 112.514919 A16 107.414134 107.382667 107.353866 107.328302 107.304450 A17 110.900200 110.957278 111.012581 111.065662 111.116397 A18 107.493514 107.465589 107.435959 107.404918 107.374039 A19 112.432670 112.446935 112.457405 112.465087 112.473187 A20 112.408256 112.436698 112.465740 112.493381 112.517115 A21 105.805742 105.754344 105.707203 105.665013 105.627611 A22 110.887861 110.943647 110.997073 111.047529 111.094830 A23 107.485110 107.453061 107.418522 107.383048 107.349276 A24 107.439599 107.413364 107.391341 107.373102 107.355640 D1 -164.619234 -164.266587 -163.911986 -163.544818 -163.168996 D2 -38.638982 -38.176942 -37.714376 -37.241635 -36.763538 D3 78.364752 78.775184 79.188495 79.614383 80.049935 D4 38.225613 37.823756 37.441435 37.084621 36.753374 D5 164.205866 163.913401 163.639046 163.387804 163.158832 D6 -78.790400 -79.134473 -79.458083 -79.756178 -80.027695 D7 -63.244836 -63.263261 -63.267086 -63.248189 -63.211326 D8 62.735416 62.826384 62.930525 63.054994 63.194131 D9 179.739150 179.778509 179.833396 179.911012 -179.992396 D10 164.151094 163.856412 163.587263 163.317495 163.017554 D11 -78.902601 -79.256245 -79.578588 -79.895799 -80.240497 D12 38.155128 37.747182 37.369535 36.997016 36.599682 D13 -38.689926 -38.228008 -37.758193 -37.302352 -36.894600 D14 78.256379 78.659334 79.075956 79.484355 79.847349 D15 -164.685892 -164.337238 -163.975922 -163.622830 -163.312472 D16 62.753665 62.829495 62.917539 62.993171 63.026171 D17 179.699970 179.716837 179.751688 179.779877 179.768120 D18 -63.242301 -63.279736 -63.300190 -63.327308 -63.391701 D19 -164.671767 -164.230910 -163.770827 -163.325085 -162.934761 D20 -38.694624 -38.143722 -37.579177 -37.036229 -36.555679 D21 78.282966 78.786106 79.310840 79.820775 80.270085 D22 38.165456 37.850706 37.572930 37.293745 36.975708 D23 164.142599 163.937894 163.764580 163.582601 163.354789 D24 -78.879811 -79.132278 -79.345403 -79.560396 -79.819446 D25 -63.228198 -63.163533 -63.070127 -62.983168 -62.940700 D26 62.748945 62.923655 63.121523 63.305688 63.438382 D27 179.726535 179.853483 -179.988460 -179.837309 -179.735854 36 37 38 39 40 Eigenvalues -- -0.027995 -0.027232 -0.026490 -0.025770 -0.025072 R1 1.479843 1.479150 1.478489 1.477859 1.477261 R2 1.479940 1.479243 1.478567 1.477921 1.477313 R3 1.480013 1.479365 1.478750 1.478160 1.477591 R4 2.868000 2.896000 2.924000 2.952000 2.980000 R5 1.090764 1.090767 1.090773 1.090778 1.090783 R6 1.090731 1.090716 1.090703 1.090697 1.090700 R7 1.105235 1.105375 1.105509 1.105639 1.105760 R8 1.090726 1.090723 1.090727 1.090735 1.090745 R9 1.105100 1.105247 1.105392 1.105529 1.105657 R10 1.090735 1.090724 1.090712 1.090701 1.090697 R11 1.090742 1.090736 1.090731 1.090727 1.090724 R12 1.090717 1.090714 1.090719 1.090728 1.090742 R13 1.105167 1.105297 1.105419 1.105538 1.105657 A1 119.085412 119.159648 119.228271 119.288454 119.339594 A2 119.065148 119.121851 119.172955 119.220490 119.264587 A3 95.664395 95.481058 95.302839 95.133519 94.974114 A4 119.014978 119.076478 119.133718 119.187894 119.240778 A5 95.592916 95.397639 95.211501 95.034363 94.864878 A6 95.580755 95.373370 95.180122 94.999032 94.829085 A7 112.506475 112.516359 112.527835 112.542950 112.562472 A8 112.526741 112.551828 112.575498 112.596759 112.614599 A9 105.547013 105.507071 105.467824 105.429241 105.392368 A10 111.160941 111.210232 111.258348 111.305388 111.350911 A11 107.313695 107.280781 107.249440 107.219937 107.192442 A12 107.349668 107.327805 107.304660 107.278709 107.249512 A13 112.500402 112.511484 112.521590 112.532827 112.546094 A14 105.576660 105.535611 105.494845 105.456417 105.420475 A15 112.536412 112.562687 112.591188 112.617949 112.641525 A16 107.278628 107.247519 107.211427 107.173811 107.138128 A17 111.165664 111.214362 111.262218 111.308111 111.351860 A18 107.345508 107.320954 107.300484 107.281941 107.262564 A19 112.484509 112.500001 112.518204 112.538044 112.562468 A20 112.534624 112.546959 112.555957 112.563578 112.569933 A21 105.593871 105.562198 105.531754 105.501945 105.471092 A22 111.139141 111.181491 111.222718 111.263592 111.305058 A23 107.320927 107.297582 107.277047 107.256237 107.234606 A24 107.335674 107.311860 107.285873 107.259533 107.230569 D1 -162.795124 -162.447896 -162.144531 -161.894672 -161.704128 D2 -36.290992 -35.847905 -35.449975 -35.105838 -34.822100 D3 80.483821 80.889540 81.248234 81.548913 81.784559 D4 36.442001 36.134119 35.812605 35.469750 35.098263 D5 162.946133 162.734111 162.507160 162.258584 161.980291 D6 -80.279054 -80.528445 -80.794630 -81.086665 -81.413050 D7 -63.167530 -63.139248 -63.142722 -63.185980 -63.275776 D8 63.336602 63.460744 63.551833 63.602854 63.606252 D9 -179.888585 -179.801811 -179.749957 -179.742395 -179.787089 D10 162.673777 162.298426 161.920229 161.574057 161.267833 D11 -80.632537 -81.064253 -81.505098 -81.913718 -82.277504 D12 36.160264 35.687880 35.212590 34.772332 34.375743 D13 -36.553630 -36.275101 -36.029814 -35.784668 -35.530532 D14 80.140056 80.362220 80.544858 80.727557 80.924132 D15 -163.067143 -162.885648 -162.737454 -162.586393 -162.422621 D16 63.004745 62.941444 62.865527 62.807967 62.776267 D17 179.698431 179.578765 179.440199 179.320192 179.230930 D18 -63.508768 -63.669102 -63.842113 -63.993758 -64.115823 D19 -162.611245 -162.347644 -162.121436 -161.930019 -161.801612 D20 -36.148326 -35.804259 -35.499518 -35.229729 -35.019284 D21 80.642146 80.944849 81.204633 81.428727 81.589062 D22 36.612232 36.218804 35.818596 35.416811 34.984050 D23 163.075151 162.762189 162.440513 162.117101 161.766378 D24 -80.134377 -80.488703 -80.855336 -81.224443 -81.625277 D25 -62.953204 -63.011831 -63.094957 -63.196324 -63.343511 D26 63.509715 63.531554 63.526960 63.503966 63.438818 D27 -179.699814 -179.719338 -179.768889 -179.837579 -179.952837 41 42 43 44 45 Eigenvalues -- -0.024397 -0.023744 -0.023113 -0.022504 -0.021915 R1 1.476702 1.476253 1.475744 1.475254 1.474793 R2 1.476737 1.476174 1.475674 1.475191 1.474703 R3 1.477041 1.476425 1.475930 1.475444 1.474982 R4 3.008000 3.036000 3.064000 3.092000 3.120000 R5 1.090788 1.090751 1.090727 1.090709 1.090726 R6 1.090713 1.090770 1.090827 1.090882 1.090902 R7 1.105868 1.105919 1.106006 1.106097 1.106183 R8 1.090753 1.090775 1.090821 1.090863 1.090893 R9 1.105781 1.105913 1.106019 1.106110 1.106218 R10 1.090698 1.090688 1.090665 1.090656 1.090660 R11 1.090719 1.090660 1.090651 1.090644 1.090641 R12 1.090762 1.090849 1.090894 1.090920 1.090951 R13 1.105781 1.105958 1.106060 1.106172 1.106265 A1 119.383231 119.409947 119.445020 119.478463 119.516779 A2 119.304110 119.333551 119.376679 119.415784 119.445470 A3 94.820558 94.608041 94.453388 94.340257 94.227043 A4 119.293057 119.362194 119.400508 119.435758 119.469788 A5 94.701008 94.531592 94.400984 94.311742 94.192409 A6 94.675434 94.607623 94.461227 94.251607 94.081946 A7 112.586702 112.649163 112.697539 112.738398 112.755070 A8 112.627862 112.592501 112.575877 112.571788 112.588493 A9 105.358407 105.341121 105.316218 105.286234 105.257528 A10 111.394480 111.431699 111.472218 111.513382 111.551915 A11 107.167707 107.193491 107.202246 107.205124 107.182582 A12 107.216572 107.135170 107.069250 107.007763 106.977267 A13 112.560034 112.557717 112.547326 112.541664 112.550063 A14 105.385690 105.345836 105.312678 105.282296 105.252649 A15 112.663373 112.702990 112.745836 112.782322 112.802904 A16 107.104969 107.057965 107.001594 106.955786 106.925102 A17 111.394037 111.436093 111.472675 111.508077 111.545737 A18 107.242349 107.239293 107.250379 107.251219 107.235720 A19 112.596805 112.696343 112.735528 112.763248 112.779814 A20 112.573596 112.529267 112.512488 112.506095 112.508411 A21 105.436450 105.384474 105.357391 105.329004 105.307069 A22 111.348399 111.403099 111.439896 111.476283 111.510221 A23 107.214697 107.250176 107.260690 107.262871 107.257924 A24 107.193328 107.085439 107.034722 106.995292 106.962060 D1 -161.582838 -162.020466 -162.236435 -162.323582 -162.105194 D2 -34.610011 -34.974075 -35.107987 -35.107848 -34.808463 D3 81.943470 81.453200 81.216849 81.123337 81.377568 D4 34.687318 33.737504 33.033753 32.480498 32.243172 D5 161.660145 160.783895 160.162200 159.696232 159.539903 D6 -81.786374 -82.788830 -83.512964 -84.072583 -84.274066 D7 -63.426390 -64.179439 -64.630962 -64.882024 -64.861863 D8 63.546438 62.866952 62.497486 62.333710 62.434868 D9 -179.900082 179.294227 178.822322 178.564895 178.620898 D10 160.982638 160.475980 159.971565 159.544697 159.294425 D11 -82.616174 -83.204236 -83.801288 -84.303985 -84.604365 D12 34.003057 33.407681 32.825984 32.324708 31.998341 D13 -35.285708 -35.286535 -35.302286 -35.262361 -35.057454 D14 81.115480 81.033249 80.924860 80.888956 81.043756 D15 -162.265289 -162.354834 -162.447867 -162.482350 -162.353539 D16 62.757019 62.590708 62.335768 62.086643 62.031065 D17 179.158207 178.910492 178.562914 178.237960 178.132275 D18 -64.222561 -64.477591 -64.809813 -65.133346 -65.265019 D19 -161.770452 -162.382061 -162.504258 -162.525471 -162.432695 D20 -34.897399 -35.388288 -35.441450 -35.395000 -35.239875 D21 81.647258 80.972986 80.834294 80.813343 80.916815 D22 34.484919 33.368323 32.759077 32.272236 31.908874 D23 161.357972 160.362096 159.821885 159.402707 159.101694 D24 -82.097371 -83.276630 -83.902371 -84.388950 -84.741616 D25 -63.572637 -64.464875 -64.844086 -65.111593 -65.243607 D26 63.300416 62.528898 62.218722 62.018878 61.949213 D27 179.845073 178.890171 178.494466 178.227221 178.105903 46 47 48 49 50 Eigenvalues -- -0.021345 -0.020792 -0.020271 -0.019779 -0.019311 R1 1.474337 1.473903 1.472875 1.472219 1.471628 R2 1.474242 1.473809 1.473069 1.472542 1.471916 R3 1.474565 1.474143 1.473064 1.472476 1.471849 R4 3.148000 3.176000 3.204000 3.232000 3.260000 R5 1.090739 1.090747 1.090188 1.090106 1.090042 R6 1.090923 1.090949 1.092062 1.092443 1.092836 R7 1.106277 1.106360 1.106081 1.105981 1.105884 R8 1.090927 1.090972 1.092193 1.092606 1.092978 R9 1.106312 1.106395 1.105747 1.105559 1.105437 R10 1.090666 1.090668 1.090157 1.090062 1.090001 R11 1.090643 1.090644 1.090325 1.090274 1.090195 R12 1.090979 1.091012 1.091952 1.092284 1.092664 R13 1.106357 1.106446 1.106206 1.106084 1.105912 A1 119.553592 119.588622 119.623654 119.654889 119.678544 A2 119.473838 119.501470 119.626951 119.684084 119.725844 A3 94.102337 93.947663 93.405031 93.186027 93.118644 A4 119.501611 119.531280 119.546807 119.575867 119.623338 A5 94.065966 93.931564 93.619035 93.391190 93.187173 A6 93.938561 93.840018 93.918875 93.816023 93.530348 A7 112.769650 112.788669 113.310347 113.417230 113.517138 A8 112.605253 112.610678 111.762725 111.542720 111.343132 A9 105.229238 105.206265 105.448023 105.536548 105.617279 A10 111.589529 111.623274 111.581786 111.576780 111.575128 A11 107.162442 107.150737 108.027772 108.227700 108.404448 A12 106.947206 106.915488 106.188306 106.021657 105.866045 A13 112.552993 112.552292 111.686555 111.434411 111.212373 A14 105.228749 105.208520 105.520184 105.648093 105.757212 A15 112.823188 112.845141 113.343840 113.428441 113.495685 A16 106.893820 106.856564 106.146986 105.989750 105.864749 A17 111.580437 111.613024 111.504637 111.483043 111.473155 A18 107.224850 107.220797 108.128794 108.357961 108.545931 A19 112.798683 112.822997 113.284771 113.372745 113.457632 A20 112.514385 112.516572 111.869363 111.700035 111.484883 A21 105.283739 105.259532 105.349829 105.417500 105.526608 A22 111.543872 111.578761 111.614264 111.618325 111.602337 A23 107.249120 107.244200 107.916854 108.084418 108.291391 A24 106.927622 106.886757 106.273718 106.117228 105.954457 D1 -161.883422 -161.768603 -168.881492 -170.126240 -171.260468 D2 -34.508551 -34.326653 -41.776747 -43.125333 -44.347484 D3 81.633125 81.766119 73.169317 71.566270 70.108746 D4 32.017468 31.692206 23.701558 21.831431 20.060246 D5 159.392339 159.134156 150.806303 148.832338 146.973230 D6 -84.465985 -84.773072 -94.247633 -96.476060 -98.570541 D7 -64.853592 -64.979273 -72.763610 -74.394791 -75.801206 D8 62.521280 62.462678 54.341135 52.606117 51.111777 D9 178.662955 178.555450 169.287199 167.297719 165.568007 D10 159.033122 158.732769 149.429576 147.203552 145.410989 D11 -84.915816 -85.273079 -95.669619 -98.132730 -100.120072 D12 31.669784 31.306677 22.466641 20.411863 18.763093 D13 -34.871656 -34.732080 -43.143322 -44.741090 -45.898038 D14 81.179406 81.262072 71.757484 69.922628 68.570901 D15 -162.234994 -162.158172 -170.106257 -171.532779 -172.545934 D16 61.982263 61.934132 53.435493 51.590796 49.991370 D17 178.033325 177.928284 168.336299 166.254514 164.460309 D18 -65.381075 -65.491960 -73.527442 -75.200894 -76.656526 D19 -162.324963 -162.258224 -168.304922 -169.462458 -170.706782 D20 -35.065105 -34.928163 -41.086956 -42.309022 -43.686446 D21 81.039541 81.114341 73.956529 72.505014 70.892154 D22 31.568643 31.194803 24.268394 22.485703 20.607642 D23 158.828501 158.524864 151.486360 149.639139 147.627978 D24 -85.066854 -85.432632 -93.470156 -95.546824 -97.793422 D25 -65.359037 -65.524400 -72.136843 -73.600254 -75.083144 D26 61.900821 61.805661 55.081123 53.553182 51.937191 D27 178.005466 177.848165 170.124607 168.367218 166.515792 51 Eigenvalues -- -0.018870 R1 1.471104 R2 1.471303 R3 1.471245 R4 3.288000 R5 1.089997 R6 1.093259 R7 1.105654 R8 1.093281 R9 1.105392 R10 1.089969 R11 1.090131 R12 1.093047 R13 1.105732 A1 119.696947 A2 119.759321 A3 93.085395 A4 119.675877 A5 93.048109 A6 93.158095 A7 113.590656 A8 111.129635 A9 105.737411 A10 111.555522 A11 108.587766 A12 105.728382 A13 111.032588 A14 105.827989 A15 113.563487 A16 105.757626 A17 111.477653 A18 108.690916 A19 113.533615 A20 111.262242 A21 105.645177 A22 111.570661 A23 108.496311 A24 105.818679 D1 -172.364245 D2 -45.596668 D3 68.660710 D4 18.332196 D5 145.099774 D6 -100.642848 D7 -77.082983 D8 49.684594 D9 163.941972 D10 143.956927 D11 -101.748419 D12 17.397481 D13 -46.730522 D14 67.564132 D15 -173.289968 D16 48.654099 D17 162.948753 D18 -77.905347 D19 -171.824461 D20 -44.971836 D21 69.404935 D22 18.869712 D23 145.722337 D24 -99.900892 D25 -76.451272 D26 50.401353 D27 164.778124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206179 -0.370555 0.127671 2 6 0 -0.025467 -0.073441 1.557081 3 1 0 0.983124 -0.271745 1.919729 4 1 0 -0.343153 0.946176 1.790902 5 1 0 -0.729356 -0.736929 2.092614 6 6 0 -1.461566 0.004462 -0.541730 7 1 0 -1.276827 0.327115 -1.569849 8 1 0 -2.051065 -0.927269 -0.620843 9 1 0 -2.045698 0.741670 0.009039 10 6 0 0.756283 -1.241863 -0.564465 11 1 0 0.609662 -1.281284 -1.643971 12 1 0 1.785529 -0.977904 -0.308085 13 1 0 0.592853 -2.254299 -0.151057 14 17 0 1.325700 2.380158 -0.819889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471104 0.000000 3 H 2.153062 1.089997 0.000000 4 H 2.125765 1.093259 1.805253 0.000000 5 H 2.066142 1.105654 1.782939 1.753004 0.000000 6 C 1.471303 2.544299 3.480169 2.752970 2.832942 7 H 2.124760 3.391761 4.200377 3.542546 3.852992 8 H 2.067319 3.094418 4.011299 3.499039 3.024234 9 H 2.152893 2.672485 3.721762 2.472958 2.874073 10 C 1.471245 2.545053 2.676528 3.397649 3.085797 11 H 2.152613 3.479800 3.722714 4.203306 4.006415 12 H 2.127360 2.752563 2.470966 3.555153 3.485121 13 H 2.065099 2.838344 2.893265 3.858801 3.014084 14 Cl 3.288000 3.673661 3.828245 3.414323 4.735204 6 7 8 9 10 6 C 0.000000 7 H 1.093281 0.000000 8 H 1.105392 1.753151 0.000000 9 H 1.089969 1.804413 1.783855 0.000000 10 C 2.544150 2.757902 2.825482 3.480576 0.000000 11 H 2.675457 2.480179 2.872558 3.725014 1.090131 12 H 3.400479 3.559936 3.849654 4.211390 1.093047 13 H 3.078192 3.488893 2.995331 3.995424 1.105732 14 Cl 3.672894 3.398613 4.730881 3.839022 3.675392 11 12 13 14 11 H 0.000000 12 H 1.805351 0.000000 13 H 1.782087 1.753944 0.000000 14 Cl 3.820730 3.427822 4.739472 0.000000 Symmetry turned off by external request. Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4518278 1.6494101 1.6490856 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.44009 -10.33480 -10.22219 -10.22213 -10.22198 Alpha occ. eigenvalues -- -9.35228 -7.11115 -7.10973 -7.10973 -0.87965 Alpha occ. eigenvalues -- -0.74720 -0.74699 -0.69040 -0.57955 -0.49601 Alpha occ. eigenvalues -- -0.49592 -0.49237 -0.42806 -0.42790 -0.41229 Alpha occ. eigenvalues -- -0.40303 -0.40286 -0.23897 -0.23613 -0.23611 Alpha virt. eigenvalues -- -0.13397 0.06948 0.12029 0.12066 0.13473 Alpha virt. eigenvalues -- 0.13502 0.14085 0.15195 0.15282 0.17989 Alpha virt. eigenvalues -- 0.20211 0.26385 0.26491 0.37229 0.45484 Alpha virt. eigenvalues -- 0.46597 0.46627 0.47476 0.47504 0.50207 Alpha virt. eigenvalues -- 0.59809 0.59902 0.63981 0.67517 0.67643 Alpha virt. eigenvalues -- 0.68020 0.72961 0.73143 0.77836 0.83914 Alpha virt. eigenvalues -- 0.84060 0.85006 0.86315 0.89131 0.90864 Alpha virt. eigenvalues -- 0.91640 0.91714 0.94889 0.94924 0.97165 Alpha virt. eigenvalues -- 0.97168 0.97745 0.97800 0.99040 1.18792 Alpha virt. eigenvalues -- 1.32607 1.32806 1.38138 1.38374 1.69184 Alpha virt. eigenvalues -- 1.78187 1.78251 1.85089 1.97222 1.98606 Alpha virt. eigenvalues -- 1.98768 2.09635 2.09968 2.20036 2.21681 Alpha virt. eigenvalues -- 2.24576 2.24772 2.38618 2.38719 2.50765 Alpha virt. eigenvalues -- 2.72159 2.72218 4.04993 4.22934 4.22984 Alpha virt. eigenvalues -- 4.30909 4.41335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654966 0.398315 -0.029368 -0.019844 -0.021279 0.397167 2 C 0.398315 5.167565 0.375110 0.360483 0.339098 -0.057656 3 H -0.029368 0.375110 0.475083 -0.021442 -0.020012 0.004378 4 H -0.019844 0.360483 -0.021442 0.456228 -0.016246 -0.004867 5 H -0.021279 0.339098 -0.020012 -0.016246 0.473041 -0.002056 6 C 0.397167 -0.057656 0.004378 -0.004867 -0.002056 5.169024 7 H -0.019608 0.003570 -0.000157 -0.000214 0.000093 0.359901 8 H -0.021384 -0.000050 -0.000116 0.000364 -0.000371 0.339494 9 H -0.029508 -0.004458 0.000047 0.002686 0.000621 0.375334 10 C 0.397654 -0.057903 -0.004467 0.003607 -0.000154 -0.057981 11 H -0.029441 0.004350 0.000041 -0.000157 -0.000112 -0.004380 12 H -0.020013 -0.004876 0.002730 -0.000201 0.000368 0.003638 13 H -0.021055 -0.001964 0.000601 0.000086 -0.000367 -0.000308 14 Cl 0.032492 -0.004286 -0.000203 0.001471 0.000594 -0.004527 7 8 9 10 11 12 1 C -0.019608 -0.021384 -0.029508 0.397654 -0.029441 -0.020013 2 C 0.003570 -0.000050 -0.004458 -0.057903 0.004350 -0.004876 3 H -0.000157 -0.000116 0.000047 -0.004467 0.000041 0.002730 4 H -0.000214 0.000364 0.002686 0.003607 -0.000157 -0.000201 5 H 0.000093 -0.000371 0.000621 -0.000154 -0.000112 0.000368 6 C 0.359901 0.339494 0.375334 -0.057981 -0.004380 0.003638 7 H 0.455692 -0.016127 -0.021395 -0.004812 0.002601 -0.000213 8 H -0.016127 0.473324 -0.020118 -0.002136 0.000642 0.000090 9 H -0.021395 -0.020118 0.475365 0.004373 0.000043 -0.000153 10 C -0.004812 -0.002136 0.004373 5.168358 0.375118 0.360957 11 H 0.002601 0.000642 0.000043 0.375118 0.474553 -0.021495 12 H -0.000213 0.000090 -0.000153 0.360957 -0.021495 0.456804 13 H 0.000379 -0.000346 -0.000118 0.338794 -0.019872 -0.016343 14 Cl 0.001621 0.000595 -0.000200 -0.004182 -0.000201 0.001367 13 14 1 C -0.021055 0.032492 2 C -0.001964 -0.004286 3 H 0.000601 -0.000203 4 H 0.000086 0.001471 5 H -0.000367 0.000594 6 C -0.000308 -0.004527 7 H 0.000379 0.001621 8 H -0.000346 0.000595 9 H -0.000118 -0.000200 10 C 0.338794 -0.004182 11 H -0.019872 -0.000201 12 H -0.016343 0.001367 13 H 0.473095 0.000590 14 Cl 0.000590 17.861457 Mulliken charges: 1 1 C 0.330906 2 C -0.517298 3 H 0.217775 4 H 0.238046 5 H 0.246781 6 C -0.517160 7 H 0.238667 8 H 0.246138 9 H 0.217481 10 C -0.517227 11 H 0.218311 12 H 0.237340 13 H 0.246828 14 Cl -0.886588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330906 2 C 0.185305 6 C 0.185126 10 C 0.185251 14 Cl -0.886588 Electronic spatial extent (au): = 910.3591 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8465 Y= -12.2866 Z= 4.2231 Tot= 14.6856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5675 YY= -59.9069 ZZ= -37.6771 XY= -14.0489 XZ= 4.8451 YZ= 8.6933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1497 YY= -13.1897 ZZ= 9.0401 XY= -14.0489 XZ= 4.8451 YZ= 8.6933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.8820 YYY= -137.3921 ZZZ= 31.6081 XYY= -45.4685 XXY= -44.9618 XXZ= 14.2190 XZZ= -19.6075 YZZ= -33.0973 YYZ= 28.3929 XYZ= 10.9226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.5321 YYYY= -766.5724 ZZZZ= -245.0951 XXXY= -145.7327 XXXZ= 53.1188 YYYX= -196.7438 YYYZ= 122.0450 ZZZX= 44.8328 ZZZY= 80.7422 XXYY= -201.8112 XXZZ= -102.3332 YYZZ= -164.3139 XXYZ= 39.8527 YYXZ= 37.1783 ZZXY= -49.8158 N-N= 2.079517659043D+02 E-N=-1.874318875327D+03 KE= 6.147782168921D+02 B after Tr= -0.207738 -0.373589 0.128902 Rot= 0.999994 0.000841 0.003162 -0.000631 Ang= 0.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Cl,1,B13,2,A12,3,D11,0 Variables: B1=1.47110376 B2=1.08999666 B3=1.09325889 B4=1.10565423 B5=1.47130255 B6=1.09328076 B7=1.1053919 B8=1.08996854 B9=1.47124531 B10=1.09013112 B11=1.0930474 B12=1.10573168 B13=3.288 A1=113.59065567 A2=111.12963538 A3=105.73741095 A4=119.69694692 A5=111.03258822 A6=105.82798923 A7=113.56348733 A8=119.75932125 A9=113.5336147 A10=111.26224206 A11=105.64517667 A12=93.08539451 D1=126.76757754 D2=-118.97504445 D3=-172.36424523 D4=143.95692682 D5=-101.74841945 D6=17.39748095 D7=18.3321963 D8=-171.82446121 D9=-44.97183583 D10=69.40493464 D11=-77.08298338 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Scan\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\30-Jul-202 0\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent= Water) Geom=Connectivity\\C4H9Cl tert-butyl chloride scan in H2O\\0,1\ C,-0.2061793782,-0.3705547138,0.1276710969\C,-0.0254666055,-0.07344085 54,1.5570809488\H,0.9831236219,-0.2717452673,1.9197293185\H,-0.3431526 251,0.9461759825,1.7909015881\H,-0.7293556291,-0.7369287458,2.09261371 68\C,-1.461566115,0.0044624657,-0.5417297199\H,-1.2768272807,0.3271152 671,-1.5698491429\H,-2.0510648066,-0.9272690882,-0.6208426062\H,-2.045 6983984,0.7416699932,0.0090388008\C,0.7562826818,-1.2418627548,-0.5644 646188\H,0.6096624057,-1.281284011,-1.643971132\H,1.7855289726,-0.9779 03667,-0.3080854415\H,0.5928532403,-2.2542990128,-0.151056607\Cl,1.325 700098,2.3801576152,-0.8198894307\\Version=ES64L-G16RevC.01\HF=-618.06 32609,-618.0631252,-618.0627477,-618.0621664,-618.0614185,-618.0605346 ,-618.0595412,-618.058461,-618.0573138,-618.0561167,-618.054884,-618.0 536275,-618.0523571,-618.0510809,-618.0498059,-618.048538,-618.0472823 ,-618.0460429,-618.0448229,-618.0436245,-618.0424495,-618.0412992,-618 .0401748,-618.039077,-618.0380067,-618.0369637,-618.035948,-618.034959 4,-618.0339977,-618.0330628,-618.0321549,-618.0312739,-618.0304188,-61 8.0295883,-618.0287808,-618.0279954,-618.0272318,-618.02649,-618.02577 01,-618.0250721,-618.0243966,-618.0237442,-618.0231133,-618.0225037,-6 18.0219147,-618.0213449,-618.0207925,-618.0202709,-618.0197785,-618.01 93113,-618.0188696\RMSD=2.258e-09,4.830e-09,3.846e-09,3.048e-09,2.723e -09,2.458e-09,2.853e-09,2.851e-09,3.313e-09,3.887e-09,4.405e-09,4.841e -09,5.196e-09,5.480e-09,5.699e-09,5.861e-09,5.977e-09,6.058e-09,6.118e -09,6.160e-09,6.182e-09,6.179e-09,6.150e-09,6.092e-09,6.030e-09,5.955e -09,5.854e-09,5.733e-09,5.598e-09,5.436e-09,5.284e-09,5.182e-09,5.092e -09,5.013e-09,4.887e-09,4.708e-09,4.421e-09,3.961e-09,3.661e-09,4.469e -09,4.077e-09,9.541e-09,9.462e-09,3.013e-09,4.273e-09,3.703e-09,3.627e -09,5.037e-09,3.185e-09,7.612e-09,8.292e-09\PG=C01 [X(C4H9Cl1)]\\@ The archive entry for this job was punched. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 4 hours 28 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 23 minutes 13.8 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 30 16:01:59 2020.