Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535865/Gau-15750.inp" -scrdir="/scratch/webmo-13362/535865/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15751. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C4H9Cl isobutylchloride ----------------------- 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 Cl 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.76 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 180. D9 -60. D10 60. D11 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.76 estimate D2E/DX2 ! ! R12 R(10,12) 1.09 estimate D2E/DX2 ! ! R13 R(10,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 180.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 180.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 1.257405 -0.513333 11 17 0 0.725963 1.257405 -2.273333 12 1 0 0.212132 2.147386 -0.150000 13 1 0 1.753625 1.257405 -0.150000 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 Cl 2.697431 4.080392 4.372257 4.372257 4.857252 12 H 2.163046 2.740870 3.080996 2.514809 3.737486 13 H 2.163046 2.740870 2.514809 3.080996 3.737486 14 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 3.462461 2.740870 0.000000 11 Cl 3.069506 2.602531 4.045388 3.448028 1.760000 12 H 2.740870 3.080996 3.737486 2.514809 1.090000 13 H 3.462461 3.737486 4.294772 3.737486 1.090000 14 H 2.163046 2.488748 2.488748 3.059760 2.163046 11 12 13 14 11 Cl 0.000000 12 H 2.358948 0.000000 13 H 2.358948 1.779963 0.000000 14 H 2.881730 3.059760 2.488748 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832935 -0.002422 -0.363757 2 6 0 -2.177411 -0.673190 -0.026038 3 1 0 -2.172679 -1.700401 -0.390614 4 1 0 -2.322976 -0.671713 1.054198 5 1 0 -2.988189 -0.122220 -0.502663 6 6 0 -0.839621 1.448867 0.151332 7 1 0 0.111989 1.923631 -0.087703 8 1 0 -1.650398 1.999837 -0.325293 9 1 0 -0.985185 1.450343 1.231567 10 6 0 0.312567 -0.780857 0.309640 11 17 0 1.849112 -0.014266 -0.076324 12 1 0 0.167003 -0.779380 1.389876 13 1 0 0.317300 -1.808068 -0.054935 14 1 0 -0.687370 -0.003899 -1.443992 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7087852 2.2278267 1.8612095 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 233.1184409803 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.50D-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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.049609891 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52943 -10.23833 -10.19887 -10.18183 -10.17172 Alpha occ. eigenvalues -- -9.44694 -7.21070 -7.20105 -7.20095 -0.86732 Alpha occ. eigenvalues -- -0.78974 -0.68786 -0.66695 -0.57171 -0.48268 Alpha occ. eigenvalues -- -0.44888 -0.44465 -0.42080 -0.39453 -0.38361 Alpha occ. eigenvalues -- -0.35417 -0.34129 -0.33419 -0.29125 -0.28718 Alpha virt. eigenvalues -- 0.04386 0.09186 0.11730 0.13613 0.14927 Alpha virt. eigenvalues -- 0.15727 0.16731 0.17225 0.19383 0.20801 Alpha virt. eigenvalues -- 0.22428 0.22712 0.24170 0.41182 0.43635 Alpha virt. eigenvalues -- 0.45842 0.48338 0.51188 0.51758 0.53037 Alpha virt. eigenvalues -- 0.54497 0.57336 0.62466 0.66815 0.69371 Alpha virt. eigenvalues -- 0.70484 0.72137 0.77081 0.82848 0.85724 Alpha virt. eigenvalues -- 0.87328 0.87641 0.89512 0.89843 0.91776 Alpha virt. eigenvalues -- 0.92792 0.93749 0.95301 0.97104 0.99862 Alpha virt. eigenvalues -- 1.00452 1.03439 1.11125 1.16184 1.42250 Alpha virt. eigenvalues -- 1.44009 1.46857 1.50994 1.64884 1.73971 Alpha virt. eigenvalues -- 1.77992 1.78980 1.91522 1.92798 1.99820 Alpha virt. eigenvalues -- 2.08677 2.10646 2.14347 2.20940 2.22614 Alpha virt. eigenvalues -- 2.24227 2.26042 2.46615 2.47044 2.48337 Alpha virt. eigenvalues -- 2.68840 2.70193 4.11265 4.23221 4.28846 Alpha virt. eigenvalues -- 4.34875 4.54581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930787 0.360145 -0.034043 -0.034218 -0.028632 0.387023 2 C 0.360145 5.110611 0.370480 0.374122 0.375871 -0.056857 3 H -0.034043 0.370480 0.575198 -0.030353 -0.027678 0.005731 4 H -0.034218 0.374122 -0.030353 0.572020 -0.028708 -0.006235 5 H -0.028632 0.375871 -0.027678 -0.028708 0.554705 -0.004188 6 C 0.387023 -0.056857 0.005731 -0.006235 -0.004188 5.112474 7 H -0.030326 0.005200 -0.000209 -0.000015 -0.000021 0.375157 8 H -0.032785 -0.003441 -0.000019 -0.000299 0.004239 0.373404 9 H -0.037100 -0.006094 -0.000012 0.005682 -0.000307 0.374261 10 C 0.357004 -0.044921 -0.003965 -0.007002 0.004722 -0.059277 11 Cl -0.065626 0.006393 -0.000026 0.000017 -0.000210 -0.013595 12 H -0.033940 -0.004007 -0.000384 0.005603 -0.000095 -0.008029 13 H -0.036194 -0.002804 0.004913 -0.000388 -0.000114 0.005716 14 H 0.385235 -0.042169 -0.003145 0.005540 -0.003344 -0.043416 7 8 9 10 11 12 1 C -0.030326 -0.032785 -0.037100 0.357004 -0.065626 -0.033940 2 C 0.005200 -0.003441 -0.006094 -0.044921 0.006393 -0.004007 3 H -0.000209 -0.000019 -0.000012 -0.003965 -0.000026 -0.000384 4 H -0.000015 -0.000299 0.005682 -0.007002 0.000017 0.005603 5 H -0.000021 0.004239 -0.000307 0.004722 -0.000210 -0.000095 6 C 0.375157 0.373404 0.374261 -0.059277 -0.013595 -0.008029 7 H 0.533732 -0.026260 -0.028273 -0.007666 0.009301 0.000024 8 H -0.026260 0.570302 -0.030001 0.005890 0.000164 -0.000081 9 H -0.028273 -0.030001 0.578458 -0.006702 0.000004 0.006120 10 C -0.007666 0.005890 -0.006702 5.215186 0.225027 0.362408 11 Cl 0.009301 0.000164 0.000004 0.225027 17.003529 -0.046555 12 H 0.000024 -0.000081 0.006120 0.362408 -0.046555 0.566735 13 H 0.000049 -0.000155 0.000002 0.367954 -0.045230 -0.035574 14 H -0.002744 -0.003614 0.005645 -0.048564 0.001629 0.005951 13 14 1 C -0.036194 0.385235 2 C -0.002804 -0.042169 3 H 0.004913 -0.003145 4 H -0.000388 0.005540 5 H -0.000114 -0.003344 6 C 0.005716 -0.043416 7 H 0.000049 -0.002744 8 H -0.000155 -0.003614 9 H 0.000002 0.005645 10 C 0.367954 -0.048564 11 Cl -0.045230 0.001629 12 H -0.035574 0.005951 13 H 0.561718 -0.004271 14 H -0.004271 0.601056 Mulliken charges: 1 1 C -0.087331 2 C -0.442529 3 H 0.143511 4 H 0.144235 5 H 0.153760 6 C -0.442169 7 H 0.172049 8 H 0.142655 9 H 0.138319 10 C -0.360094 11 Cl -0.074822 12 H 0.181825 13 H 0.184378 14 H 0.146213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058881 2 C -0.001023 6 C 0.010855 10 C 0.006109 11 Cl -0.074822 Electronic spatial extent (au): = 674.1905 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8670 Y= -0.6391 Z= 0.2345 Tot= 1.9872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7002 YY= -38.8851 ZZ= -38.9585 XY= 0.0658 XZ= 0.2969 YZ= -0.3944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5190 YY= 1.2962 ZZ= 1.2228 XY= 0.0658 XZ= 0.2969 YZ= -0.3944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1831 YYY= -3.4238 ZZZ= 1.2248 XYY= 3.0944 XXY= 3.4058 XXZ= -1.9620 XZZ= 1.0368 YZZ= -0.4868 YYZ= -1.2710 XYZ= -0.0966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.9775 YYYY= -214.7579 ZZZZ= -77.9033 XXXY= 1.0792 XXXZ= 0.4271 YYYX= 0.8040 YYYZ= 0.0793 ZZZX= -1.0260 ZZZY= -0.7631 XXYY= -136.6389 XXZZ= -114.1291 YYZZ= -50.1611 XXYZ= -2.2302 YYXZ= 1.0595 ZZXY= -0.3436 N-N= 2.331184409803D+02 E-N=-1.924449588191D+03 KE= 6.151759119384D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013748932 0.011819766 0.006663060 2 6 0.005588100 -0.001398798 -0.012989548 3 1 0.002384134 -0.000186294 0.006331484 4 1 -0.001641428 0.002056049 0.004823043 5 1 -0.000839159 -0.001407518 0.004084905 6 6 0.011189067 -0.006597951 0.000213992 7 1 -0.005405646 -0.000637357 -0.001060161 8 1 -0.004617727 -0.001655844 0.000075408 9 1 -0.004606443 0.002562822 0.000409270 10 6 -0.003085552 -0.017203368 0.021418135 11 17 0.007806009 0.007839245 -0.023499307 12 1 0.000197708 0.003862133 -0.001638365 13 1 0.003433177 0.003462867 -0.002472047 14 1 0.003346691 -0.002515753 -0.002359869 ------------------------------------------------------------------- Cartesian Forces: Max 0.023499307 RMS 0.007608588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024202083 RMS 0.005622403 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03921 0.04607 Eigenvalues --- 0.04607 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.16074 0.22461 0.28519 0.28519 Eigenvalues --- 0.28519 0.29539 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.03064275D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08185744 RMS(Int)= 0.00427284 Iteration 2 RMS(Cart)= 0.00462560 RMS(Int)= 0.00053822 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00053801 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00225 0.00000 0.00761 0.00761 2.91779 R2 2.91018 0.00336 0.00000 0.01139 0.01139 2.92156 R3 2.91018 0.00434 0.00000 0.01467 0.01467 2.92485 R4 2.05980 0.00442 0.00000 0.01233 0.01233 2.07213 R5 2.05980 0.00436 0.00000 0.01216 0.01216 2.07196 R6 2.05980 0.00406 0.00000 0.01133 0.01133 2.07113 R7 2.05980 0.00291 0.00000 0.00811 0.00811 2.06791 R8 2.05980 0.00106 0.00000 0.00296 0.00296 2.06276 R9 2.05980 0.00355 0.00000 0.00991 0.00991 2.06972 R10 2.05980 0.00440 0.00000 0.01228 0.01228 2.07208 R11 3.32592 0.02350 0.00000 0.07687 0.07687 3.40279 R12 2.05980 0.00251 0.00000 0.00701 0.00701 2.06682 R13 2.05980 0.00241 0.00000 0.00673 0.00673 2.06653 A1 1.91063 -0.00082 0.00000 0.01245 0.01209 1.92273 A2 1.91063 -0.00472 0.00000 -0.01784 -0.01965 1.89099 A3 1.91063 0.00132 0.00000 -0.02292 -0.02366 1.88697 A4 1.91063 0.00887 0.00000 0.07241 0.07254 1.98317 A5 1.91063 -0.00215 0.00000 -0.00926 -0.00857 1.90207 A6 1.91063 -0.00250 0.00000 -0.03484 -0.03548 1.87516 A7 1.91063 0.00624 0.00000 0.03860 0.03814 1.94878 A8 1.91063 0.00353 0.00000 0.02045 0.02013 1.93076 A9 1.91063 0.00275 0.00000 0.01449 0.01428 1.92492 A10 1.91063 -0.00442 0.00000 -0.02258 -0.02312 1.88752 A11 1.91063 -0.00442 0.00000 -0.02540 -0.02573 1.88490 A12 1.91063 -0.00369 0.00000 -0.02555 -0.02561 1.88502 A13 1.91063 0.00686 0.00000 0.04339 0.04291 1.95355 A14 1.91063 0.00288 0.00000 0.01494 0.01470 1.92533 A15 1.91063 0.00226 0.00000 0.01210 0.01186 1.92250 A16 1.91063 -0.00454 0.00000 -0.02434 -0.02480 1.88584 A17 1.91063 -0.00401 0.00000 -0.01964 -0.02009 1.89054 A18 1.91063 -0.00344 0.00000 -0.02645 -0.02644 1.88419 A19 1.91063 0.02420 0.00000 0.10506 0.10361 2.01424 A20 1.91063 0.00004 0.00000 0.00957 0.00845 1.91908 A21 1.91063 0.00164 0.00000 0.00962 0.00931 1.91994 A22 1.91063 -0.00966 0.00000 -0.02892 -0.03092 1.87971 A23 1.91063 -0.01306 0.00000 -0.06757 -0.06824 1.84240 A24 1.91063 -0.00316 0.00000 -0.02775 -0.02761 1.88302 D1 3.14159 -0.00338 0.00000 -0.03361 -0.03343 3.10816 D2 -1.04720 -0.00281 0.00000 -0.02511 -0.02476 -1.07195 D3 1.04720 -0.00348 0.00000 -0.03501 -0.03485 1.01235 D4 -1.04720 0.00408 0.00000 0.05177 0.05140 -0.99580 D5 1.04720 0.00465 0.00000 0.06027 0.06008 1.10728 D6 3.14159 0.00399 0.00000 0.05037 0.04999 -3.09160 D7 1.04720 -0.00106 0.00000 -0.01586 -0.01584 1.03136 D8 3.14159 -0.00048 0.00000 -0.00736 -0.00716 3.13443 D9 -1.04720 -0.00115 0.00000 -0.01726 -0.01725 -1.06445 D10 3.14159 0.00005 0.00000 0.03405 0.03459 -3.10700 D11 -1.04720 0.00044 0.00000 0.03996 0.04062 -1.00657 D12 1.04720 -0.00062 0.00000 0.02413 0.02455 1.07174 D13 1.04720 0.00091 0.00000 0.00394 0.00357 1.05077 D14 3.14159 0.00131 0.00000 0.00984 0.00960 -3.13199 D15 -1.04720 0.00024 0.00000 -0.00599 -0.00647 -1.05367 D16 -1.04720 -0.00015 0.00000 0.00794 0.00776 -1.03944 D17 1.04720 0.00025 0.00000 0.01384 0.01379 1.06099 D18 3.14159 -0.00082 0.00000 -0.00199 -0.00229 3.13930 D19 3.14159 -0.00348 0.00000 -0.12925 -0.12931 3.01229 D20 -1.04720 -0.00047 0.00000 -0.09448 -0.09367 -1.14086 D21 1.04720 -0.00331 0.00000 -0.11672 -0.11665 0.93055 D22 -1.04720 -0.00196 0.00000 -0.08058 -0.08074 -1.12793 D23 1.04720 0.00106 0.00000 -0.04582 -0.04510 1.00210 D24 3.14159 -0.00178 0.00000 -0.06805 -0.06808 3.07352 D25 1.04720 -0.00069 0.00000 -0.06892 -0.06971 0.97749 D26 3.14159 0.00233 0.00000 -0.03415 -0.03407 3.10752 D27 -1.04720 -0.00051 0.00000 -0.05638 -0.05705 -1.10425 Item Value Threshold Converged? Maximum Force 0.024202 0.000450 NO RMS Force 0.005622 0.000300 NO Maximum Displacement 0.471411 0.001800 NO RMS Displacement 0.083106 0.001200 NO Predicted change in Energy=-5.765395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038128 0.017044 -0.019789 2 6 0 0.017603 0.003385 1.523173 3 1 0 1.050583 0.001525 1.890756 4 1 0 -0.489896 0.882898 1.935610 5 1 0 -0.481603 -0.888960 1.913029 6 6 0 -1.506808 -0.029200 -0.500448 7 1 0 -1.578754 -0.055742 -1.589317 8 1 0 -2.008318 -0.919143 -0.105411 9 1 0 -2.049993 0.852686 -0.140542 10 6 0 0.741031 1.255508 -0.524462 11 17 0 0.975423 1.347011 -2.307473 12 1 0 0.232364 2.170748 -0.208553 13 1 0 1.746889 1.265038 -0.095464 14 1 0 0.485755 -0.873178 -0.387775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544028 0.000000 3 H 2.199026 1.096434 0.000000 4 H 2.185723 1.095994 1.775360 0.000000 5 H 2.180206 1.094292 1.772301 1.772021 0.000000 6 C 1.546026 2.533759 3.501293 2.792922 2.759548 7 H 2.200510 3.498492 4.362064 3.806805 3.763565 8 H 2.182986 2.758206 3.766854 3.117487 2.530982 9 H 2.181853 2.786434 3.803185 2.597157 3.116140 10 C 1.547765 2.506785 2.738901 2.775964 3.469141 11 Cl 2.833654 4.170923 4.409208 4.512906 4.993508 12 H 2.178816 2.782527 3.127636 2.603392 3.791131 13 H 2.179335 2.683688 2.454869 3.045406 3.693227 14 H 1.096523 2.153893 2.505163 3.071452 2.495943 6 7 8 9 10 6 C 0.000000 7 H 1.091566 0.000000 8 H 1.095246 1.769736 0.000000 9 H 1.096497 1.773769 1.772667 0.000000 10 C 2.589177 2.869616 3.530387 2.845958 0.000000 11 Cl 3.364635 3.001214 4.345945 3.754077 1.800678 12 H 2.819521 3.184952 3.818210 2.636488 1.093712 13 H 3.524998 3.877622 4.344229 3.819474 1.093563 14 H 2.166865 2.524698 2.510427 3.077296 2.148291 11 12 13 14 11 Cl 0.000000 12 H 2.374057 0.000000 13 H 2.344112 1.768299 0.000000 14 H 2.975610 3.059709 2.499575 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868538 0.011153 -0.336670 2 6 0 -2.133310 -0.823090 -0.039325 3 1 0 -2.029167 -1.855802 -0.392635 4 1 0 -2.333999 -0.849427 1.037816 5 1 0 -3.003755 -0.382372 -0.534871 6 6 0 -1.070553 1.470659 0.131547 7 1 0 -0.205081 2.095487 -0.096627 8 1 0 -1.945279 1.909974 -0.359800 9 1 0 -1.240854 1.499849 1.214345 10 6 0 0.343578 -0.689768 0.322923 11 17 0 1.953328 0.010248 -0.078474 12 1 0 0.236549 -0.674907 1.411284 13 1 0 0.390387 -1.734813 0.004224 14 1 0 -0.702445 0.004066 -1.420518 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4055101 2.0576555 1.7226339 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 227.6628252444 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999591 0.008303 0.002521 -0.027263 Ang= 3.28 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.053466428 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001805720 0.003008681 -0.002232540 2 6 0.001932781 0.001070140 -0.004322861 3 1 -0.000220405 -0.000026202 0.000336448 4 1 -0.000323439 0.000287969 0.001214501 5 1 -0.000401296 -0.000250350 0.000424129 6 6 0.007612455 0.001594628 0.001740350 7 1 0.000496559 0.000501936 -0.001843563 8 1 0.000037476 -0.000102411 0.000202749 9 1 -0.001054911 0.000302092 -0.000229124 10 6 -0.003136836 -0.005036261 0.013464589 11 17 -0.002201231 -0.001242729 -0.004955375 12 1 -0.000354939 0.001122341 -0.002552703 13 1 -0.000549605 -0.000347297 -0.000218983 14 1 -0.000030889 -0.000882538 -0.001027617 ------------------------------------------------------------------- Cartesian Forces: Max 0.013464589 RMS 0.002965975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009417848 RMS 0.002163584 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-03 DEPred=-5.77D-03 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0290D+00 Trust test= 6.69D-01 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00263 0.03528 0.04504 Eigenvalues --- 0.04955 0.05150 0.05370 0.05387 0.05533 Eigenvalues --- 0.05583 0.05934 0.14650 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16794 0.17036 0.23528 0.27411 0.28519 Eigenvalues --- 0.28523 0.33302 0.34546 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35332 RFO step: Lambda=-1.07880328D-03 EMin= 2.36796373D-03 Quartic linear search produced a step of -0.16220. Iteration 1 RMS(Cart)= 0.04183091 RMS(Int)= 0.00121160 Iteration 2 RMS(Cart)= 0.00122728 RMS(Int)= 0.00010783 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00010782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91779 -0.00232 -0.00123 -0.00453 -0.00576 2.91203 R2 2.92156 -0.00676 -0.00185 -0.01645 -0.01829 2.90327 R3 2.92485 -0.00942 -0.00238 -0.02325 -0.02563 2.89922 R4 2.07213 0.00105 -0.00200 0.00623 0.00423 2.07636 R5 2.07196 -0.00009 -0.00197 0.00344 0.00146 2.07342 R6 2.07113 0.00084 -0.00184 0.00543 0.00359 2.07472 R7 2.06791 0.00054 -0.00132 0.00374 0.00242 2.07034 R8 2.06276 0.00179 -0.00048 0.00521 0.00473 2.06749 R9 2.06972 0.00014 -0.00161 0.00332 0.00171 2.07143 R10 2.07208 0.00069 -0.00199 0.00536 0.00337 2.07545 R11 3.40279 0.00456 -0.01247 0.03599 0.02352 3.42631 R12 2.06682 0.00037 -0.00114 0.00300 0.00186 2.06867 R13 2.06653 -0.00059 -0.00109 0.00060 -0.00049 2.06604 A1 1.92273 0.00296 -0.00196 0.01789 0.01598 1.93871 A2 1.89099 0.00010 0.00319 -0.00501 -0.00145 1.88954 A3 1.88697 -0.00059 0.00384 0.00301 0.00697 1.89394 A4 1.98317 -0.00337 -0.01177 -0.00176 -0.01358 1.96959 A5 1.90207 -0.00021 0.00139 -0.00728 -0.00614 1.89592 A6 1.87516 0.00116 0.00575 -0.00719 -0.00141 1.87374 A7 1.94878 0.00032 -0.00619 0.01307 0.00693 1.95571 A8 1.93076 0.00126 -0.00326 0.01278 0.00953 1.94030 A9 1.92492 -0.00001 -0.00232 0.00337 0.00109 1.92600 A10 1.88752 -0.00068 0.00375 -0.00919 -0.00541 1.88211 A11 1.88490 -0.00025 0.00417 -0.00961 -0.00538 1.87952 A12 1.88502 -0.00073 0.00415 -0.01197 -0.00780 1.87722 A13 1.95355 -0.00114 -0.00696 0.00557 -0.00131 1.95223 A14 1.92533 -0.00019 -0.00238 0.00381 0.00145 1.92679 A15 1.92250 0.00144 -0.00192 0.01131 0.00942 1.93192 A16 1.88584 0.00061 0.00402 -0.00490 -0.00080 1.88503 A17 1.89054 -0.00032 0.00326 -0.00878 -0.00545 1.88510 A18 1.88419 -0.00041 0.00429 -0.00802 -0.00375 1.88044 A19 2.01424 -0.00740 -0.01681 -0.00128 -0.01785 1.99639 A20 1.91908 0.00321 -0.00137 0.01470 0.01332 1.93240 A21 1.91994 0.00118 -0.00151 0.01421 0.01264 1.93258 A22 1.87971 0.00021 0.00502 -0.02751 -0.02222 1.85749 A23 1.84240 0.00321 0.01107 -0.00575 0.00549 1.84788 A24 1.88302 -0.00011 0.00448 0.00468 0.00885 1.89187 D1 3.10816 0.00097 0.00542 -0.00968 -0.00428 3.10388 D2 -1.07195 0.00119 0.00402 -0.00385 0.00015 -1.07180 D3 1.01235 0.00107 0.00565 -0.00843 -0.00278 1.00957 D4 -0.99580 -0.00123 -0.00834 -0.00348 -0.01176 -1.00755 D5 1.10728 -0.00101 -0.00974 0.00236 -0.00733 1.09995 D6 -3.09160 -0.00113 -0.00811 -0.00223 -0.01026 -3.10187 D7 1.03136 -0.00012 0.00257 -0.01300 -0.01049 1.02087 D8 3.13443 0.00009 0.00116 -0.00717 -0.00606 3.12837 D9 -1.06445 -0.00002 0.00280 -0.01175 -0.00900 -1.07345 D10 -3.10700 -0.00041 -0.00561 -0.02556 -0.03127 -3.13827 D11 -1.00657 -0.00052 -0.00659 -0.02546 -0.03217 -1.03875 D12 1.07174 -0.00024 -0.00398 -0.02589 -0.02995 1.04179 D13 1.05077 -0.00037 -0.00058 -0.03110 -0.03157 1.01920 D14 -3.13199 -0.00048 -0.00156 -0.03100 -0.03247 3.11873 D15 -1.05367 -0.00020 0.00105 -0.03143 -0.03024 -1.08392 D16 -1.03944 0.00049 -0.00126 -0.01574 -0.01701 -1.05644 D17 1.06099 0.00038 -0.00224 -0.01563 -0.01791 1.04308 D18 3.13930 0.00066 0.00037 -0.01607 -0.01568 3.12362 D19 3.01229 0.00042 0.02097 0.06042 0.08137 3.09365 D20 -1.14086 -0.00214 0.01519 0.03466 0.04965 -1.09121 D21 0.93055 0.00042 0.01892 0.05814 0.07714 1.00769 D22 -1.12793 0.00202 0.01309 0.07852 0.09161 -1.03632 D23 1.00210 -0.00054 0.00731 0.05276 0.05990 1.06200 D24 3.07352 0.00202 0.01104 0.07624 0.08739 -3.12228 D25 0.97749 0.00045 0.01131 0.06328 0.07468 1.05217 D26 3.10752 -0.00211 0.00553 0.03752 0.04296 -3.13270 D27 -1.10425 0.00045 0.00925 0.06100 0.07045 -1.03379 Item Value Threshold Converged? Maximum Force 0.009418 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.226259 0.001800 NO RMS Displacement 0.041985 0.001200 NO Predicted change in Energy=-5.113115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034421 0.014501 -0.005952 2 6 0 0.012004 0.014716 1.534327 3 1 0 1.040849 0.006544 1.915480 4 1 0 -0.492155 0.898829 1.946082 5 1 0 -0.496980 -0.870653 1.930987 6 6 0 -1.483324 -0.028029 -0.515098 7 1 0 -1.530967 -0.031991 -1.608121 8 1 0 -1.990043 -0.929105 -0.150610 9 1 0 -2.047295 0.842388 -0.153808 10 6 0 0.738574 1.239967 -0.510419 11 17 0 0.855692 1.360073 -2.315766 12 1 0 0.263461 2.165129 -0.168802 13 1 0 1.768612 1.225453 -0.144196 14 1 0 0.492141 -0.878204 -0.370772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540978 0.000000 3 H 2.201856 1.097209 0.000000 4 H 2.191345 1.097895 1.774038 0.000000 5 H 2.179264 1.095575 1.770490 1.769553 0.000000 6 C 1.536345 2.537316 3.504333 2.810496 2.768794 7 H 2.192888 3.501131 4.362510 3.818103 3.781239 8 H 2.176183 2.781727 3.785561 3.159292 2.562362 9 H 2.181495 2.788468 3.810148 2.613654 3.111971 10 C 1.534203 2.492013 2.738191 2.768658 3.455688 11 Cl 2.817465 4.164734 4.446321 4.493638 4.984053 12 H 2.177258 2.754660 3.099685 2.578217 3.768734 13 H 2.176337 2.714589 2.501528 3.096290 3.719268 14 H 1.098764 2.158064 2.512132 3.081314 2.505297 6 7 8 9 10 6 C 0.000000 7 H 1.094068 0.000000 8 H 1.096154 1.771976 0.000000 9 H 1.098281 1.773742 1.772421 0.000000 10 C 2.558254 2.823764 3.504238 2.836602 0.000000 11 Cl 3.261936 2.852148 4.245756 3.656419 1.813125 12 H 2.825087 3.181029 3.827909 2.662604 1.094696 13 H 3.504835 3.822494 4.332395 3.835098 1.093302 14 H 2.155478 2.517951 2.492448 3.075101 2.137026 11 12 13 14 11 Cl 0.000000 12 H 2.368187 0.000000 13 H 2.359505 1.774564 0.000000 14 H 2.987484 3.058588 2.471050 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872232 0.014707 -0.342774 2 6 0 -2.163540 -0.761457 -0.019189 3 1 0 -2.125672 -1.795057 -0.385392 4 1 0 -2.345630 -0.794554 1.062995 5 1 0 -3.027507 -0.274722 -0.484952 6 6 0 -0.970181 1.472609 0.131868 7 1 0 -0.060536 2.036683 -0.094742 8 1 0 -1.812177 1.977386 -0.355774 9 1 0 -1.135987 1.517229 1.216644 10 6 0 0.310052 -0.737153 0.282276 11 17 0 1.931524 -0.004299 -0.065826 12 1 0 0.213888 -0.772556 1.372164 13 1 0 0.358537 -1.762770 -0.093315 14 1 0 -0.725418 0.009215 -1.431672 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4886201 2.0967313 1.7497931 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.6542529769 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.72D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999901 -0.005282 -0.001205 0.012999 Ang= -1.61 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.054085119 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140606 0.000845039 -0.002154769 2 6 0.000533203 -0.000369730 -0.000620367 3 1 -0.000322757 0.000024818 -0.000619631 4 1 0.000052193 -0.000248645 -0.000365395 5 1 -0.000016727 0.000012090 -0.000035935 6 6 0.000733883 0.000320357 0.001126005 7 1 0.000644981 0.000096299 0.000257839 8 1 0.000036840 0.000271210 0.000117859 9 1 -0.000021066 -0.000226505 -0.000246202 10 6 -0.000630414 0.000368645 0.006026997 11 17 -0.000050616 -0.000887551 -0.002098726 12 1 0.000026633 -0.000132631 -0.001174592 13 1 -0.000473357 0.000054207 -0.000449202 14 1 -0.000372189 -0.000127602 0.000236118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026997 RMS 0.001129302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752013 RMS 0.000683033 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.19D-04 DEPred=-5.11D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2352D-01 Trust test= 1.21D+00 RLast= 2.41D-01 DXMaxT set to 7.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00309 0.03577 0.04609 Eigenvalues --- 0.04945 0.05247 0.05318 0.05356 0.05462 Eigenvalues --- 0.05500 0.05530 0.14347 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16234 Eigenvalues --- 0.16870 0.17025 0.23028 0.23642 0.28519 Eigenvalues --- 0.28680 0.30275 0.34755 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34835 Eigenvalues --- 0.35280 RFO step: Lambda=-4.74188751D-04 EMin= 2.36783811D-03 Quartic linear search produced a step of 0.01902. Iteration 1 RMS(Cart)= 0.04513852 RMS(Int)= 0.00160336 Iteration 2 RMS(Cart)= 0.00174403 RMS(Int)= 0.00003223 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00003219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91203 -0.00163 -0.00011 -0.00729 -0.00740 2.90462 R2 2.90327 -0.00174 -0.00035 -0.01038 -0.01073 2.89254 R3 2.89922 -0.00180 -0.00049 -0.01219 -0.01268 2.88654 R4 2.07636 -0.00015 0.00008 0.00005 0.00013 2.07649 R5 2.07342 -0.00052 0.00003 -0.00159 -0.00157 2.07186 R6 2.07472 -0.00036 0.00007 -0.00067 -0.00060 2.07412 R7 2.07034 -0.00002 0.00005 0.00021 0.00026 2.07059 R8 2.06749 -0.00029 0.00009 0.00004 0.00013 2.06762 R9 2.07143 -0.00020 0.00003 -0.00054 -0.00051 2.07092 R10 2.07545 -0.00025 0.00006 -0.00041 -0.00035 2.07510 R11 3.42631 0.00203 0.00045 0.00958 0.01002 3.43633 R12 2.06867 -0.00049 0.00004 -0.00128 -0.00124 2.06743 R13 2.06604 -0.00060 -0.00001 -0.00207 -0.00208 2.06396 A1 1.93871 0.00027 0.00030 0.00370 0.00400 1.94271 A2 1.88954 0.00000 -0.00003 0.00000 -0.00002 1.88952 A3 1.89394 -0.00036 0.00013 -0.00339 -0.00326 1.89068 A4 1.96959 -0.00029 -0.00026 -0.00597 -0.00622 1.96337 A5 1.89592 0.00008 -0.00012 0.00050 0.00039 1.89631 A6 1.87374 0.00030 -0.00003 0.00522 0.00519 1.87893 A7 1.95571 -0.00061 0.00013 -0.00389 -0.00376 1.95195 A8 1.94030 -0.00024 0.00018 -0.00030 -0.00012 1.94018 A9 1.92600 0.00013 0.00002 0.00097 0.00099 1.92699 A10 1.88211 0.00040 -0.00010 0.00157 0.00146 1.88357 A11 1.87952 0.00027 -0.00010 0.00155 0.00145 1.88097 A12 1.87722 0.00011 -0.00015 0.00032 0.00017 1.87738 A13 1.95223 -0.00099 -0.00002 -0.00851 -0.00853 1.94370 A14 1.92679 0.00012 0.00003 0.00115 0.00117 1.92796 A15 1.93192 0.00045 0.00018 0.00457 0.00475 1.93666 A16 1.88503 0.00043 -0.00002 0.00313 0.00311 1.88815 A17 1.88510 0.00018 -0.00010 -0.00028 -0.00037 1.88472 A18 1.88044 -0.00017 -0.00007 0.00017 0.00009 1.88053 A19 1.99639 -0.00275 -0.00034 -0.02177 -0.02210 1.97429 A20 1.93240 0.00125 0.00025 0.01195 0.01212 1.94452 A21 1.93258 0.00062 0.00024 0.00602 0.00615 1.93873 A22 1.85749 0.00049 -0.00042 -0.00442 -0.00481 1.85267 A23 1.84788 0.00056 0.00010 -0.00019 -0.00011 1.84778 A24 1.89187 -0.00012 0.00017 0.00891 0.00890 1.90077 D1 3.10388 0.00012 -0.00008 0.00700 0.00692 3.11080 D2 -1.07180 0.00004 0.00000 0.00611 0.00612 -1.06569 D3 1.00957 0.00010 -0.00005 0.00695 0.00690 1.01646 D4 -1.00755 -0.00007 -0.00022 0.00194 0.00172 -1.00584 D5 1.09995 -0.00015 -0.00014 0.00105 0.00091 1.10086 D6 -3.10187 -0.00009 -0.00020 0.00189 0.00169 -3.10018 D7 1.02087 0.00009 -0.00020 0.00630 0.00610 1.02697 D8 3.12837 0.00001 -0.00012 0.00541 0.00530 3.13366 D9 -1.07345 0.00007 -0.00017 0.00625 0.00608 -1.06737 D10 -3.13827 0.00009 -0.00059 0.01284 0.01224 -3.12603 D11 -1.03875 0.00006 -0.00061 0.01193 0.01132 -1.02743 D12 1.04179 0.00022 -0.00057 0.01579 0.01522 1.05702 D13 1.01920 0.00010 -0.00060 0.01438 0.01379 1.03299 D14 3.11873 0.00007 -0.00062 0.01348 0.01286 3.13159 D15 -1.08392 0.00023 -0.00058 0.01733 0.01676 -1.06715 D16 -1.05644 -0.00014 -0.00032 0.01122 0.01089 -1.04555 D17 1.04308 -0.00018 -0.00034 0.01031 0.00997 1.05305 D18 3.12362 -0.00002 -0.00030 0.01417 0.01387 3.13749 D19 3.09365 -0.00055 0.00155 -0.09595 -0.09439 2.99926 D20 -1.09121 -0.00091 0.00094 -0.10809 -0.10720 -1.19842 D21 1.00769 0.00017 0.00147 -0.08507 -0.08356 0.92412 D22 -1.03632 -0.00041 0.00174 -0.09524 -0.09348 -1.12980 D23 1.06200 -0.00076 0.00114 -0.10738 -0.10629 0.95571 D24 -3.12228 0.00032 0.00166 -0.08436 -0.08265 3.07826 D25 1.05217 -0.00029 0.00142 -0.09474 -0.09331 0.95886 D26 -3.13270 -0.00064 0.00082 -0.10688 -0.10612 3.04437 D27 -1.03379 0.00044 0.00134 -0.08385 -0.08248 -1.11627 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.152210 0.001800 NO RMS Displacement 0.045153 0.001200 NO Predicted change in Energy=-2.557920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039181 0.019695 -0.007920 2 6 0 0.025489 -0.001434 1.527634 3 1 0 1.059438 -0.010833 1.892201 4 1 0 -0.476224 0.875033 1.957479 5 1 0 -0.475218 -0.894061 1.918901 6 6 0 -1.486844 -0.011245 -0.504166 7 1 0 -1.533585 -0.012087 -1.597303 8 1 0 -1.997812 -0.909455 -0.139342 9 1 0 -2.045183 0.862022 -0.141567 10 6 0 0.721861 1.248415 -0.502182 11 17 0 0.931716 1.279527 -2.308193 12 1 0 0.199809 2.173565 -0.240495 13 1 0 1.730215 1.280560 -0.083738 14 1 0 0.481669 -0.870083 -0.387976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537060 0.000000 3 H 2.195075 1.096380 0.000000 4 H 2.187556 1.097578 1.774057 0.000000 5 H 2.176630 1.095710 1.770869 1.769514 0.000000 6 C 1.530669 2.532876 3.496589 2.804735 2.770200 7 H 2.181833 3.492285 4.347461 3.813328 3.776468 8 H 2.171826 2.774357 3.779083 3.145836 2.560253 9 H 2.179775 2.796331 3.812711 2.620648 3.129560 10 C 1.527492 2.483386 2.726304 2.761296 3.447440 11 Cl 2.796619 4.144355 4.395982 4.510197 4.957044 12 H 2.179533 2.808432 3.171586 2.640890 3.811691 13 H 2.174004 2.673223 2.453971 3.033050 3.688289 14 H 1.098832 2.152257 2.504263 3.076385 2.497577 6 7 8 9 10 6 C 0.000000 7 H 1.094136 0.000000 8 H 1.095886 1.773817 0.000000 9 H 1.098096 1.773405 1.772112 0.000000 10 C 2.542661 2.806277 3.490655 2.817068 0.000000 11 Cl 3.281774 2.872515 4.251787 3.705470 1.818429 12 H 2.772673 3.102041 3.787451 2.601907 1.094039 13 H 3.492133 3.822853 4.324054 3.798967 1.092203 14 H 2.150848 2.501974 2.492226 3.073415 2.135127 11 12 13 14 11 Cl 0.000000 12 H 2.368621 0.000000 13 H 2.363430 1.778813 0.000000 14 H 2.917294 3.060227 2.505333 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858242 0.015058 -0.328300 2 6 0 -2.143005 -0.783021 -0.054427 3 1 0 -2.065241 -1.816463 -0.412198 4 1 0 -2.369359 -0.813417 1.019126 5 1 0 -2.996846 -0.317654 -0.559374 6 6 0 -0.995617 1.466985 0.136438 7 1 0 -0.087211 2.039999 -0.072335 8 1 0 -1.833006 1.955291 -0.374741 9 1 0 -1.187550 1.517288 1.216459 10 6 0 0.306625 -0.706763 0.346453 11 17 0 1.927919 -0.007039 -0.087684 12 1 0 0.233276 -0.651284 1.436619 13 1 0 0.344584 -1.756507 0.047279 14 1 0 -0.671829 0.008848 -1.411186 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4662875 2.1036758 1.7614892 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 229.0261147031 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.66D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 0.005419 0.001640 -0.003443 Ang= 0.76 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.054278131 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000598286 -0.000181885 0.000440170 2 6 -0.000350608 -0.000619344 0.001067908 3 1 -0.000004601 -0.000047589 -0.000087167 4 1 0.000035949 -0.000048181 0.000028222 5 1 -0.000048116 0.000138116 0.000137653 6 6 -0.001122086 -0.000399266 -0.000505181 7 1 -0.000170642 -0.000100228 0.000083902 8 1 -0.000258013 0.000100495 -0.000234306 9 1 0.000126794 -0.000106951 0.000077158 10 6 0.000445438 0.000667189 0.000827347 11 17 0.000324601 0.000172749 -0.001553378 12 1 0.000222078 -0.000284413 0.000035328 13 1 0.000142513 0.000351858 -0.000431156 14 1 0.000058407 0.000357450 0.000113498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553378 RMS 0.000453900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658156 RMS 0.000433044 Search for a local minimum. Step number 4 out of a maximum of 74 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= -1.93D-04 DEPred=-2.56D-04 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.2168D+00 8.7079D-01 Trust test= 7.55D-01 RLast= 2.90D-01 DXMaxT set to 8.71D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00238 0.00385 0.03473 0.04625 Eigenvalues --- 0.04759 0.05021 0.05334 0.05401 0.05490 Eigenvalues --- 0.05511 0.05561 0.13205 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16163 0.16364 Eigenvalues --- 0.16895 0.17299 0.21715 0.23754 0.28519 Eigenvalues --- 0.28910 0.34054 0.34764 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.34946 Eigenvalues --- 0.36262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.53522602D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86069 0.13931 Iteration 1 RMS(Cart)= 0.00857920 RMS(Int)= 0.00003894 Iteration 2 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 0.00114 0.00103 0.00164 0.00267 2.90729 R2 2.89254 0.00154 0.00149 0.00196 0.00346 2.89600 R3 2.88654 0.00166 0.00177 0.00179 0.00356 2.89010 R4 2.07649 -0.00030 -0.00002 -0.00049 -0.00051 2.07598 R5 2.07186 -0.00003 0.00022 -0.00028 -0.00006 2.07180 R6 2.07412 -0.00004 0.00008 -0.00006 0.00002 2.07415 R7 2.07059 -0.00004 -0.00004 0.00010 0.00006 2.07066 R8 2.06762 -0.00008 -0.00002 -0.00007 -0.00008 2.06753 R9 2.07092 -0.00004 0.00007 -0.00006 0.00001 2.07093 R10 2.07510 -0.00012 0.00005 -0.00018 -0.00013 2.07497 R11 3.43633 0.00158 -0.00140 0.00833 0.00693 3.44326 R12 2.06743 -0.00034 0.00017 -0.00101 -0.00084 2.06659 R13 2.06396 -0.00002 0.00029 -0.00048 -0.00019 2.06378 A1 1.94271 -0.00036 -0.00056 0.00094 0.00038 1.94309 A2 1.88952 0.00068 0.00000 0.00472 0.00472 1.89424 A3 1.89068 -0.00010 0.00045 -0.00228 -0.00183 1.88886 A4 1.96337 -0.00010 0.00087 0.00002 0.00088 1.96425 A5 1.89631 0.00016 -0.00005 -0.00136 -0.00142 1.89489 A6 1.87893 -0.00029 -0.00072 -0.00226 -0.00298 1.87595 A7 1.95195 -0.00016 0.00052 -0.00125 -0.00072 1.95122 A8 1.94018 0.00005 0.00002 0.00049 0.00051 1.94069 A9 1.92699 0.00024 -0.00014 0.00185 0.00171 1.92870 A10 1.88357 0.00003 -0.00020 -0.00007 -0.00028 1.88330 A11 1.88097 -0.00002 -0.00020 0.00000 -0.00020 1.88077 A12 1.87738 -0.00014 -0.00002 -0.00107 -0.00110 1.87629 A13 1.94370 0.00020 0.00119 -0.00040 0.00079 1.94450 A14 1.92796 0.00049 -0.00016 0.00317 0.00301 1.93097 A15 1.93666 -0.00027 -0.00066 -0.00018 -0.00084 1.93582 A16 1.88815 -0.00033 -0.00043 -0.00109 -0.00153 1.88662 A17 1.88472 0.00002 0.00005 -0.00044 -0.00039 1.88433 A18 1.88053 -0.00013 -0.00001 -0.00118 -0.00119 1.87934 A19 1.97429 0.00034 0.00308 -0.00303 0.00005 1.97433 A20 1.94452 -0.00020 -0.00169 0.00218 0.00050 1.94502 A21 1.93873 0.00068 -0.00086 0.00563 0.00479 1.94352 A22 1.85267 -0.00009 0.00067 -0.00250 -0.00184 1.85084 A23 1.84778 -0.00054 0.00001 -0.00361 -0.00359 1.84419 A24 1.90077 -0.00025 -0.00124 0.00082 -0.00041 1.90036 D1 3.11080 -0.00008 -0.00096 -0.01384 -0.01481 3.09599 D2 -1.06569 -0.00011 -0.00085 -0.01445 -0.01531 -1.08099 D3 1.01646 -0.00011 -0.00096 -0.01427 -0.01523 1.00123 D4 -1.00584 0.00003 -0.00024 -0.00991 -0.01015 -1.01599 D5 1.10086 -0.00001 -0.00013 -0.01052 -0.01065 1.09021 D6 -3.10018 0.00000 -0.00024 -0.01034 -0.01058 -3.11075 D7 1.02697 0.00000 -0.00085 -0.01128 -0.01213 1.01484 D8 3.13366 -0.00003 -0.00074 -0.01189 -0.01263 3.12103 D9 -1.06737 -0.00002 -0.00085 -0.01171 -0.01256 -1.07993 D10 -3.12603 0.00023 -0.00171 0.00088 -0.00083 -3.12686 D11 -1.02743 0.00027 -0.00158 0.00136 -0.00021 -1.02765 D12 1.05702 0.00025 -0.00212 0.00183 -0.00029 1.05672 D13 1.03299 -0.00032 -0.00192 -0.00594 -0.00786 1.02513 D14 3.13159 -0.00028 -0.00179 -0.00546 -0.00725 3.12434 D15 -1.06715 -0.00030 -0.00234 -0.00499 -0.00733 -1.07448 D16 -1.04555 -0.00001 -0.00152 -0.00224 -0.00375 -1.04930 D17 1.05305 0.00003 -0.00139 -0.00175 -0.00314 1.04991 D18 3.13749 0.00001 -0.00193 -0.00128 -0.00322 3.13428 D19 2.99926 0.00011 0.01315 -0.00207 0.01108 3.01034 D20 -1.19842 0.00008 0.01493 -0.00584 0.00910 -1.18932 D21 0.92412 0.00010 0.01164 0.00065 0.01229 0.93641 D22 -1.12980 0.00007 0.01302 0.00251 0.01554 -1.11426 D23 0.95571 0.00005 0.01481 -0.00126 0.01356 0.96927 D24 3.07826 0.00006 0.01151 0.00523 0.01674 3.09500 D25 0.95886 0.00002 0.01300 -0.00065 0.01235 0.97121 D26 3.04437 -0.00000 0.01478 -0.00442 0.01037 3.05474 D27 -1.11627 0.00001 0.01149 0.00207 0.01355 -1.10272 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.025373 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-2.777384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037967 0.021650 -0.004917 2 6 0 0.022973 -0.001655 1.532170 3 1 0 1.056153 -0.022360 1.898355 4 1 0 -0.469857 0.879753 1.962222 5 1 0 -0.488060 -0.888564 1.923185 6 6 0 -1.485771 -0.014598 -0.506014 7 1 0 -1.530224 -0.013073 -1.599201 8 1 0 -1.996718 -0.914696 -0.145833 9 1 0 -2.048099 0.855842 -0.142996 10 6 0 0.724297 1.250401 -0.503029 11 17 0 0.918476 1.286190 -2.314397 12 1 0 0.207782 2.176620 -0.236044 13 1 0 1.737715 1.281239 -0.097165 14 1 0 0.485448 -0.867130 -0.383003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538471 0.000000 3 H 2.195787 1.096350 0.000000 4 H 2.189179 1.097591 1.773864 0.000000 5 H 2.179140 1.095744 1.770741 1.768841 0.000000 6 C 1.532498 2.535877 3.498919 2.814984 2.767716 7 H 2.183982 3.495431 4.349981 3.821681 3.776214 8 H 2.175617 2.780016 3.780872 3.161526 2.560775 9 H 2.180728 2.798360 3.817687 2.631228 3.121822 10 C 1.529376 2.490288 2.738009 2.764208 3.454200 11 Cl 2.801346 4.154100 4.413449 4.514657 4.966386 12 H 2.181218 2.811694 3.179765 2.640726 3.813374 13 H 2.179018 2.690890 2.479112 3.045593 3.707281 14 H 1.098564 2.151934 2.498787 3.076408 2.503334 6 7 8 9 10 6 C 0.000000 7 H 1.094091 0.000000 8 H 1.095890 1.772800 0.000000 9 H 1.098026 1.773060 1.771286 0.000000 10 C 2.546494 2.807280 3.495592 2.823381 0.000000 11 Cl 3.277606 2.862816 4.247931 3.701452 1.822097 12 H 2.782525 3.110244 3.797920 2.615743 1.093595 13 H 3.498173 3.822405 4.332492 3.809914 1.092104 14 H 2.151197 2.504294 2.493925 3.073288 2.134337 11 12 13 14 11 Cl 0.000000 12 H 2.370127 0.000000 13 H 2.363746 1.778114 0.000000 14 H 2.924822 3.059921 2.503071 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861023 0.013549 -0.327287 2 6 0 -2.152248 -0.776368 -0.052216 3 1 0 -2.086200 -1.806162 -0.422548 4 1 0 -2.370788 -0.817660 1.022605 5 1 0 -3.006785 -0.298428 -0.544145 6 6 0 -0.988245 1.468671 0.136377 7 1 0 -0.075969 2.035518 -0.072122 8 1 0 -1.821509 1.965118 -0.373707 9 1 0 -1.179854 1.520612 1.216307 10 6 0 0.306054 -0.714815 0.340851 11 17 0 1.929856 -0.007074 -0.086239 12 1 0 0.233944 -0.669626 1.431130 13 1 0 0.350355 -1.761592 0.032650 14 1 0 -0.677981 0.006258 -1.410469 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4646123 2.0981546 1.7564608 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.7799225118 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001204 -0.000276 0.001215 Ang= -0.20 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 Petite list 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.054306290 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380583 -0.000514430 0.000042495 2 6 -0.000122015 0.000032969 0.000431316 3 1 0.000025075 0.000027863 -0.000094304 4 1 0.000006671 -0.000013504 -0.000040854 5 1 0.000018697 0.000057292 -0.000173719 6 6 -0.000619876 0.000127072 -0.000227248 7 1 -0.000003820 -0.000039662 0.000102115 8 1 0.000107288 0.000029769 0.000001997 9 1 0.000088099 -0.000011090 0.000052611 10 6 -0.000091290 0.000294161 0.000267506 11 17 0.000169210 0.000001963 -0.000382535 12 1 0.000016556 -0.000080720 0.000047368 13 1 -0.000008801 -0.000020367 -0.000056971 14 1 0.000033623 0.000108683 0.000030222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619876 RMS 0.000189889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425292 RMS 0.000103708 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.82D-05 DEPred=-2.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 1.4645D+00 1.7401D-01 Trust test= 1.01D+00 RLast= 5.80D-02 DXMaxT set to 8.71D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00240 0.00403 0.03819 0.04621 Eigenvalues --- 0.04738 0.05036 0.05346 0.05405 0.05478 Eigenvalues --- 0.05499 0.05670 0.13802 0.15604 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16306 0.16414 Eigenvalues --- 0.17033 0.17286 0.21241 0.23982 0.28272 Eigenvalues --- 0.28879 0.30914 0.34743 0.34784 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34870 0.34946 Eigenvalues --- 0.35159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.19584138D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96278 0.06674 -0.02952 Iteration 1 RMS(Cart)= 0.00228774 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90729 0.00012 -0.00032 0.00095 0.00063 2.90792 R2 2.89600 0.00043 -0.00045 0.00203 0.00159 2.89759 R3 2.89010 0.00024 -0.00051 0.00131 0.00080 2.89090 R4 2.07598 -0.00008 0.00002 -0.00030 -0.00028 2.07571 R5 2.07180 -0.00001 -0.00004 0.00000 -0.00004 2.07176 R6 2.07415 -0.00003 -0.00002 -0.00005 -0.00007 2.07407 R7 2.07066 -0.00012 0.00001 -0.00035 -0.00035 2.07031 R8 2.06753 -0.00010 0.00001 -0.00024 -0.00023 2.06730 R9 2.07093 -0.00007 -0.00002 -0.00022 -0.00023 2.07070 R10 2.07497 -0.00004 -0.00001 -0.00011 -0.00012 2.07485 R11 3.44326 0.00040 0.00004 0.00165 0.00169 3.44496 R12 2.06659 -0.00006 -0.00001 -0.00023 -0.00023 2.06636 R13 2.06378 -0.00003 -0.00005 -0.00006 -0.00011 2.06367 A1 1.94309 -0.00012 0.00010 -0.00099 -0.00089 1.94220 A2 1.89424 0.00003 -0.00018 0.00011 -0.00006 1.89417 A3 1.88886 0.00003 -0.00003 0.00062 0.00059 1.88945 A4 1.96425 0.00003 -0.00022 -0.00049 -0.00071 1.96354 A5 1.89489 0.00008 0.00006 0.00131 0.00138 1.89627 A6 1.87595 -0.00004 0.00026 -0.00050 -0.00023 1.87572 A7 1.95122 -0.00010 -0.00008 -0.00063 -0.00071 1.95051 A8 1.94069 0.00001 -0.00002 0.00027 0.00024 1.94093 A9 1.92870 -0.00017 -0.00003 -0.00109 -0.00113 1.92758 A10 1.88330 0.00006 0.00005 0.00039 0.00044 1.88374 A11 1.88077 0.00014 0.00005 0.00072 0.00077 1.88154 A12 1.87629 0.00009 0.00005 0.00043 0.00047 1.87676 A13 1.94450 0.00006 -0.00028 0.00078 0.00050 1.94500 A14 1.93097 -0.00011 -0.00008 -0.00066 -0.00074 1.93023 A15 1.93582 -0.00011 0.00017 -0.00093 -0.00076 1.93506 A16 1.88662 0.00002 0.00015 -0.00011 0.00004 1.88665 A17 1.88433 0.00006 0.00000 0.00068 0.00069 1.88502 A18 1.87934 0.00009 0.00005 0.00026 0.00031 1.87965 A19 1.97433 0.00016 -0.00065 0.00090 0.00024 1.97458 A20 1.94502 -0.00007 0.00034 -0.00038 -0.00004 1.94497 A21 1.94352 -0.00003 0.00000 -0.00013 -0.00013 1.94339 A22 1.85084 0.00004 -0.00007 0.00091 0.00083 1.85167 A23 1.84419 -0.00012 0.00013 -0.00116 -0.00103 1.84316 A24 1.90036 0.00003 0.00028 -0.00015 0.00012 1.90049 D1 3.09599 0.00002 0.00076 0.00076 0.00151 3.09751 D2 -1.08099 0.00003 0.00075 0.00101 0.00176 -1.07924 D3 1.00123 0.00003 0.00077 0.00100 0.00177 1.00300 D4 -1.01599 -0.00000 0.00043 -0.00046 -0.00003 -1.01601 D5 1.09021 0.00001 0.00042 -0.00021 0.00022 1.09043 D6 -3.11075 0.00001 0.00044 -0.00021 0.00023 -3.11052 D7 1.01484 -0.00003 0.00063 -0.00065 -0.00002 1.01482 D8 3.12103 -0.00002 0.00063 -0.00040 0.00022 3.12126 D9 -1.07993 -0.00001 0.00065 -0.00041 0.00024 -1.07969 D10 -3.12686 -0.00000 0.00039 -0.00230 -0.00191 -3.12877 D11 -1.02765 -0.00001 0.00034 -0.00236 -0.00202 -1.02967 D12 1.05672 -0.00004 0.00046 -0.00307 -0.00260 1.05412 D13 1.02513 0.00003 0.00070 -0.00136 -0.00066 1.02446 D14 3.12434 0.00002 0.00065 -0.00143 -0.00078 3.12357 D15 -1.07448 -0.00001 0.00077 -0.00213 -0.00136 -1.07584 D16 -1.04930 0.00001 0.00046 -0.00131 -0.00085 -1.05015 D17 1.04991 0.00001 0.00041 -0.00137 -0.00096 1.04895 D18 3.13428 -0.00003 0.00053 -0.00207 -0.00154 3.13274 D19 3.01034 -0.00003 -0.00320 -0.00058 -0.00378 3.00655 D20 -1.18932 0.00007 -0.00350 0.00093 -0.00257 -1.19189 D21 0.93641 0.00004 -0.00292 0.00039 -0.00253 0.93388 D22 -1.11426 -0.00014 -0.00334 -0.00211 -0.00545 -1.11971 D23 0.96927 -0.00004 -0.00364 -0.00059 -0.00424 0.96504 D24 3.09500 -0.00007 -0.00306 -0.00114 -0.00420 3.09080 D25 0.97121 -0.00006 -0.00321 -0.00110 -0.00432 0.96689 D26 3.05474 0.00005 -0.00352 0.00041 -0.00311 3.05164 D27 -1.10272 0.00002 -0.00294 -0.00013 -0.00307 -1.10578 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.010894 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-2.096917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037701 0.021081 -0.005199 2 6 0 0.023084 -0.001942 1.532231 3 1 0 1.056474 -0.021913 1.897801 4 1 0 -0.470507 0.878974 1.962321 5 1 0 -0.487378 -0.889457 1.922098 6 6 0 -1.486728 -0.014077 -0.505412 7 1 0 -1.532642 -0.010855 -1.598412 8 1 0 -1.996814 -0.914803 -0.145958 9 1 0 -2.048033 0.855780 -0.139613 10 6 0 0.724025 1.250630 -0.503463 11 17 0 0.924241 1.283587 -2.315127 12 1 0 0.205550 2.176308 -0.238922 13 1 0 1.736425 1.283416 -0.095376 14 1 0 0.486152 -0.867110 -0.383636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538804 0.000000 3 H 2.195559 1.096328 0.000000 4 H 2.189620 1.097553 1.774100 0.000000 5 H 2.178477 1.095559 1.771073 1.768968 0.000000 6 C 1.533338 2.536074 3.499053 2.814240 2.767272 7 H 2.184993 3.495896 4.350534 3.820830 3.776044 8 H 2.175733 2.780220 3.781107 3.161026 2.560448 9 H 2.180876 2.796475 3.815673 2.628165 3.119639 10 C 1.529799 2.490844 2.737875 2.764982 3.454101 11 Cl 2.802681 4.155338 4.412548 4.517255 4.966776 12 H 2.181467 2.813370 3.181483 2.643028 3.814324 13 H 2.179254 2.690128 2.477695 3.044378 3.706330 14 H 1.098417 2.152556 2.498916 3.076933 2.502933 6 7 8 9 10 6 C 0.000000 7 H 1.093968 0.000000 8 H 1.095766 1.772625 0.000000 9 H 1.097963 1.773352 1.771335 0.000000 10 C 2.546942 2.807633 3.495694 2.823579 0.000000 11 Cl 3.282037 2.868019 4.250973 3.708139 1.822992 12 H 2.780756 3.106961 3.796579 2.613865 1.093471 13 H 3.498619 3.823749 4.332644 3.808799 1.092046 14 H 2.152847 2.506867 2.494772 3.074084 2.134423 11 12 13 14 11 Cl 0.000000 12 H 2.371518 0.000000 13 H 2.363671 1.778044 0.000000 14 H 2.923709 3.059750 2.504204 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861020 0.013166 -0.327607 2 6 0 -2.151650 -0.778627 -0.053284 3 1 0 -2.082655 -1.808679 -0.422294 4 1 0 -2.372080 -0.818675 1.021160 5 1 0 -3.005290 -0.302124 -0.547747 6 6 0 -0.991891 1.468736 0.136414 7 1 0 -0.080273 2.037475 -0.069145 8 1 0 -1.824518 1.963325 -0.376243 9 1 0 -1.187233 1.519176 1.215682 10 6 0 0.306491 -0.712595 0.343567 11 17 0 1.931238 -0.006796 -0.086945 12 1 0 0.233976 -0.663711 1.433535 13 1 0 0.351268 -1.760310 0.038847 14 1 0 -0.675820 0.004965 -1.410268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4600642 2.0956289 1.7549017 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.7010186888 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000364 0.000137 -0.000429 Ang= 0.07 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. SCF Done: E(RB3LYP) = -618.054308524 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059990 -0.000012103 -0.000054688 2 6 -0.000015574 0.000010061 0.000079402 3 1 -0.000001283 0.000003209 -0.000013242 4 1 0.000011917 -0.000011329 -0.000047750 5 1 -0.000001051 -0.000007284 -0.000031530 6 6 -0.000109943 0.000016639 -0.000040082 7 1 0.000026981 -0.000008274 0.000017439 8 1 0.000016242 -0.000015819 0.000012170 9 1 0.000057671 -0.000003880 0.000015560 10 6 -0.000018456 0.000017802 0.000144953 11 17 0.000003597 0.000003558 -0.000059856 12 1 -0.000011490 -0.000001484 -0.000031703 13 1 0.000013835 -0.000010223 -0.000021478 14 1 -0.000032437 0.000019128 0.000030805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144953 RMS 0.000039650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066213 RMS 0.000020206 Search for a local minimum. Step number 6 out of a maximum of 74 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= -2.23D-06 DEPred=-2.10D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.4645D+00 3.9966D-02 Trust test= 1.07D+00 RLast= 1.33D-02 DXMaxT set to 8.71D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00242 0.00405 0.03757 0.04574 Eigenvalues --- 0.04713 0.05019 0.05354 0.05415 0.05484 Eigenvalues --- 0.05503 0.05789 0.13763 0.14075 0.16000 Eigenvalues --- 0.16000 0.16009 0.16167 0.16294 0.16525 Eigenvalues --- 0.16976 0.17384 0.20474 0.23678 0.28390 Eigenvalues --- 0.28892 0.31515 0.34624 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34833 0.34904 0.35030 Eigenvalues --- 0.35079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.21483057D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91105 0.08611 0.00745 -0.00461 Iteration 1 RMS(Cart)= 0.00034702 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90792 -0.00001 -0.00010 0.00010 -0.00000 2.90792 R2 2.89759 0.00001 -0.00020 0.00031 0.00011 2.89770 R3 2.89090 -0.00001 -0.00014 0.00013 -0.00001 2.89089 R4 2.07571 -0.00004 0.00003 -0.00016 -0.00014 2.07557 R5 2.07176 -0.00001 -0.00000 -0.00001 -0.00001 2.07175 R6 2.07407 -0.00003 0.00000 -0.00010 -0.00010 2.07398 R7 2.07031 -0.00001 0.00003 -0.00006 -0.00003 2.07028 R8 2.06730 -0.00002 0.00002 -0.00008 -0.00006 2.06724 R9 2.07070 0.00001 0.00002 0.00000 0.00002 2.07072 R10 2.07485 -0.00003 0.00001 -0.00009 -0.00008 2.07477 R11 3.44496 0.00006 -0.00012 0.00061 0.00049 3.44544 R12 2.06636 -0.00000 0.00002 -0.00005 -0.00003 2.06633 R13 2.06367 0.00000 0.00000 0.00000 0.00000 2.06367 A1 1.94220 -0.00002 0.00010 -0.00033 -0.00023 1.94196 A2 1.89417 0.00000 -0.00001 0.00002 0.00001 1.89419 A3 1.88945 -0.00000 -0.00006 0.00001 -0.00005 1.88939 A4 1.96354 0.00000 0.00003 -0.00010 -0.00007 1.96347 A5 1.89627 0.00000 -0.00012 0.00020 0.00009 1.89636 A6 1.87572 0.00001 0.00005 0.00022 0.00028 1.87600 A7 1.95051 -0.00000 0.00005 -0.00008 -0.00003 1.95048 A8 1.94093 -0.00004 -0.00002 -0.00024 -0.00027 1.94066 A9 1.92758 -0.00003 0.00010 -0.00035 -0.00025 1.92732 A10 1.88374 0.00002 -0.00003 0.00018 0.00015 1.88388 A11 1.88154 0.00002 -0.00006 0.00026 0.00020 1.88174 A12 1.87676 0.00004 -0.00004 0.00028 0.00024 1.87700 A13 1.94500 -0.00002 -0.00009 0.00002 -0.00007 1.94493 A14 1.93023 -0.00002 0.00006 -0.00017 -0.00011 1.93012 A15 1.93506 -0.00007 0.00009 -0.00058 -0.00049 1.93457 A16 1.88665 0.00002 0.00002 0.00014 0.00016 1.88681 A17 1.88502 0.00004 -0.00006 0.00037 0.00030 1.88532 A18 1.87965 0.00004 -0.00002 0.00026 0.00024 1.87988 A19 1.97458 -0.00001 -0.00012 -0.00002 -0.00015 1.97443 A20 1.94497 0.00001 0.00006 0.00007 0.00013 1.94511 A21 1.94339 0.00001 0.00003 0.00021 0.00023 1.94362 A22 1.85167 -0.00001 -0.00009 -0.00021 -0.00030 1.85137 A23 1.84316 -0.00001 0.00010 -0.00035 -0.00025 1.84291 A24 1.90049 0.00001 0.00003 0.00028 0.00031 1.90079 D1 3.09751 0.00000 -0.00006 0.00016 0.00010 3.09760 D2 -1.07924 -0.00000 -0.00008 0.00016 0.00008 -1.07916 D3 1.00300 -0.00000 -0.00008 0.00012 0.00003 1.00303 D4 -1.01601 -0.00000 0.00004 -0.00018 -0.00014 -1.01616 D5 1.09043 -0.00001 0.00002 -0.00018 -0.00016 1.09027 D6 -3.11052 -0.00001 0.00002 -0.00022 -0.00020 -3.11073 D7 1.01482 0.00001 0.00006 0.00010 0.00016 1.01498 D8 3.12126 0.00001 0.00004 0.00010 0.00014 3.12140 D9 -1.07969 0.00001 0.00004 0.00006 0.00010 -1.07959 D10 -3.12877 0.00000 0.00023 0.00026 0.00049 -3.12828 D11 -1.02967 0.00001 0.00023 0.00034 0.00057 -1.02910 D12 1.05412 0.00000 0.00030 0.00018 0.00048 1.05460 D13 1.02446 0.00001 0.00014 0.00055 0.00070 1.02516 D14 3.12357 0.00001 0.00015 0.00063 0.00078 3.12434 D15 -1.07584 0.00001 0.00022 0.00047 0.00069 -1.07515 D16 -1.05015 -0.00001 0.00014 0.00020 0.00034 -1.04981 D17 1.04895 -0.00000 0.00014 0.00028 0.00042 1.04937 D18 3.13274 -0.00001 0.00021 0.00012 0.00033 3.13306 D19 3.00655 0.00001 -0.00013 0.00025 0.00012 3.00667 D20 -1.19189 -0.00001 -0.00029 0.00003 -0.00027 -1.19216 D21 0.93388 0.00002 -0.00019 0.00058 0.00038 0.93426 D22 -1.11971 -0.00001 0.00001 -0.00022 -0.00022 -1.11992 D23 0.96504 -0.00002 -0.00015 -0.00045 -0.00061 0.96443 D24 3.09080 0.00000 -0.00006 0.00010 0.00004 3.09084 D25 0.96689 0.00001 -0.00008 0.00011 0.00003 0.96692 D26 3.05164 -0.00001 -0.00024 -0.00012 -0.00036 3.05128 D27 -1.10578 0.00001 -0.00015 0.00044 0.00029 -1.10549 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.107407D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5333 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5298 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0963 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0956 -DE/DX = 0.0 ! ! R8 R(6,7) 1.094 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0958 -DE/DX = 0.0 ! ! R10 R(6,9) 1.098 -DE/DX = 0.0 ! ! R11 R(10,11) 1.823 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R13 R(10,13) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2796 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5282 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.2573 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.5024 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.6483 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.4709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7562 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.2071 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.442 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.9301 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8045 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5305 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4403 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.594 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.8709 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 108.0973 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0037 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6958 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.135 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4388 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.3478 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.0929 -DE/DX = 0.0 ! ! A23 A(11,10,13) 105.6052 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.89 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.474 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.8357 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.4676 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.2134 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 62.4769 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.2198 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.1446 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 178.8349 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.8618 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -179.2652 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.9956 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.3965 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.6975 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.9671 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.6408 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.1692 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.1004 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.4925 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 172.2627 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -68.2902 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 53.5071 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -64.1545 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 55.2925 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 177.0899 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 55.3988 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 174.8459 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -63.3568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037701 0.021081 -0.005199 2 6 0 0.023084 -0.001942 1.532231 3 1 0 1.056474 -0.021913 1.897801 4 1 0 -0.470507 0.878974 1.962321 5 1 0 -0.487378 -0.889457 1.922098 6 6 0 -1.486728 -0.014077 -0.505412 7 1 0 -1.532642 -0.010855 -1.598412 8 1 0 -1.996814 -0.914803 -0.145958 9 1 0 -2.048033 0.855780 -0.139613 10 6 0 0.724025 1.250630 -0.503463 11 17 0 0.924241 1.283587 -2.315127 12 1 0 0.205550 2.176308 -0.238922 13 1 0 1.736425 1.283416 -0.095376 14 1 0 0.486152 -0.867110 -0.383636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538804 0.000000 3 H 2.195559 1.096328 0.000000 4 H 2.189620 1.097553 1.774100 0.000000 5 H 2.178477 1.095559 1.771073 1.768968 0.000000 6 C 1.533338 2.536074 3.499053 2.814240 2.767272 7 H 2.184993 3.495896 4.350534 3.820830 3.776044 8 H 2.175733 2.780220 3.781107 3.161026 2.560448 9 H 2.180876 2.796475 3.815673 2.628165 3.119639 10 C 1.529799 2.490844 2.737875 2.764982 3.454101 11 Cl 2.802681 4.155338 4.412548 4.517255 4.966776 12 H 2.181467 2.813370 3.181483 2.643028 3.814324 13 H 2.179254 2.690128 2.477695 3.044378 3.706330 14 H 1.098417 2.152556 2.498916 3.076933 2.502933 6 7 8 9 10 6 C 0.000000 7 H 1.093968 0.000000 8 H 1.095766 1.772625 0.000000 9 H 1.097963 1.773352 1.771335 0.000000 10 C 2.546942 2.807633 3.495694 2.823579 0.000000 11 Cl 3.282037 2.868019 4.250973 3.708139 1.822992 12 H 2.780756 3.106961 3.796579 2.613865 1.093471 13 H 3.498619 3.823749 4.332644 3.808799 1.092046 14 H 2.152847 2.506867 2.494772 3.074084 2.134423 11 12 13 14 11 Cl 0.000000 12 H 2.371518 0.000000 13 H 2.363671 1.778044 0.000000 14 H 2.923709 3.059750 2.504204 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861020 0.013166 -0.327607 2 6 0 -2.151650 -0.778627 -0.053284 3 1 0 -2.082655 -1.808679 -0.422294 4 1 0 -2.372080 -0.818675 1.021160 5 1 0 -3.005290 -0.302124 -0.547747 6 6 0 -0.991891 1.468736 0.136414 7 1 0 -0.080273 2.037475 -0.069145 8 1 0 -1.824518 1.963325 -0.376243 9 1 0 -1.187233 1.519176 1.215682 10 6 0 0.306491 -0.712595 0.343567 11 17 0 1.931238 -0.006796 -0.086945 12 1 0 0.233976 -0.663711 1.433535 13 1 0 0.351268 -1.760310 0.038847 14 1 0 -0.675820 0.004965 -1.410268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4600642 2.0956289 1.7549017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52695 -10.24318 -10.20481 -10.18684 -10.17789 Alpha occ. eigenvalues -- -9.44341 -7.20722 -7.19765 -7.19750 -0.85381 Alpha occ. eigenvalues -- -0.79082 -0.69116 -0.66990 -0.57413 -0.48160 Alpha occ. eigenvalues -- -0.44864 -0.44354 -0.41455 -0.39318 -0.37937 Alpha occ. eigenvalues -- -0.35709 -0.34257 -0.33917 -0.28976 -0.28931 Alpha virt. eigenvalues -- 0.02787 0.08622 0.11869 0.13329 0.14329 Alpha virt. eigenvalues -- 0.15158 0.16064 0.17067 0.18653 0.20393 Alpha virt. eigenvalues -- 0.21968 0.22932 0.24913 0.41016 0.44154 Alpha virt. eigenvalues -- 0.45879 0.47202 0.50633 0.51234 0.52614 Alpha virt. eigenvalues -- 0.54534 0.57370 0.62474 0.67823 0.69994 Alpha virt. eigenvalues -- 0.70566 0.72860 0.76508 0.83294 0.85574 Alpha virt. eigenvalues -- 0.86311 0.88081 0.88951 0.90013 0.90926 Alpha virt. eigenvalues -- 0.91609 0.92766 0.94459 0.96099 0.98454 Alpha virt. eigenvalues -- 0.98630 1.02890 1.09215 1.14172 1.41284 Alpha virt. eigenvalues -- 1.42904 1.46715 1.49286 1.65514 1.72531 Alpha virt. eigenvalues -- 1.77394 1.77786 1.92730 1.92956 1.99411 Alpha virt. eigenvalues -- 2.04938 2.06735 2.11570 2.18958 2.22197 Alpha virt. eigenvalues -- 2.23449 2.25267 2.46377 2.48561 2.49511 Alpha virt. eigenvalues -- 2.68335 2.69707 4.10413 4.22468 4.27837 Alpha virt. eigenvalues -- 4.33232 4.54176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898353 0.358842 -0.030511 -0.033442 -0.027789 0.385759 2 C 0.358842 5.121071 0.370385 0.371956 0.374197 -0.053557 3 H -0.030511 0.370385 0.571624 -0.031583 -0.028623 0.005092 4 H -0.033442 0.371956 -0.031583 0.574873 -0.030180 -0.005219 5 H -0.027789 0.374197 -0.028623 -0.030180 0.556755 -0.003440 6 C 0.385759 -0.053557 0.005092 -0.005219 -0.003440 5.102436 7 H -0.028004 0.004791 -0.000169 -0.000041 -0.000017 0.373997 8 H -0.030380 -0.003667 -0.000020 -0.000246 0.003926 0.373109 9 H -0.035827 -0.005215 -0.000028 0.004886 -0.000298 0.372318 10 C 0.351248 -0.045899 -0.004036 -0.006103 0.004625 -0.053551 11 Cl -0.053481 0.005313 -0.000030 -0.000019 -0.000155 -0.006196 12 H -0.033728 -0.003298 -0.000274 0.004479 -0.000135 -0.007168 13 H -0.034686 -0.003266 0.004911 -0.000393 -0.000043 0.005251 14 H 0.384969 -0.042158 -0.003303 0.005453 -0.003678 -0.044495 7 8 9 10 11 12 1 C -0.028004 -0.030380 -0.035827 0.351248 -0.053481 -0.033728 2 C 0.004791 -0.003667 -0.005215 -0.045899 0.005313 -0.003298 3 H -0.000169 -0.000020 -0.000028 -0.004036 -0.000030 -0.000274 4 H -0.000041 -0.000246 0.004886 -0.006103 -0.000019 0.004479 5 H -0.000017 0.003926 -0.000298 0.004625 -0.000155 -0.000135 6 C 0.373997 0.373109 0.372318 -0.053551 -0.006196 -0.007168 7 H 0.535764 -0.027900 -0.029266 -0.005399 0.008526 -0.000026 8 H -0.027900 0.569713 -0.031267 0.005264 -0.000086 -0.000063 9 H -0.029266 -0.031267 0.580469 -0.006015 0.000003 0.005309 10 C -0.005399 0.005264 -0.006015 5.209781 0.227495 0.361144 11 Cl 0.008526 -0.000086 0.000003 0.227495 17.012883 -0.045671 12 H -0.000026 -0.000063 0.005309 0.361144 -0.045671 0.563134 13 H 0.000052 -0.000145 -0.000028 0.367662 -0.046126 -0.035080 14 H -0.002831 -0.003667 0.005532 -0.050496 0.001152 0.006043 13 14 1 C -0.034686 0.384969 2 C -0.003266 -0.042158 3 H 0.004911 -0.003303 4 H -0.000393 0.005453 5 H -0.000043 -0.003678 6 C 0.005251 -0.044495 7 H 0.000052 -0.002831 8 H -0.000145 -0.003667 9 H -0.000028 0.005532 10 C 0.367662 -0.050496 11 Cl -0.046126 0.001152 12 H -0.035080 0.006043 13 H 0.557668 -0.003927 14 H -0.003927 0.602788 Mulliken charges: 1 1 C -0.071323 2 C -0.449495 3 H 0.146565 4 H 0.145579 5 H 0.154854 6 C -0.444336 7 H 0.170524 8 H 0.145428 9 H 0.139428 10 C -0.355719 11 Cl -0.103607 12 H 0.185335 13 H 0.188151 14 H 0.148617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077294 2 C -0.002497 6 C 0.011044 10 C 0.017767 11 Cl -0.103607 Electronic spatial extent (au): = 706.7665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1819 Y= -0.6365 Z= 0.3170 Tot= 2.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8838 YY= -38.7225 ZZ= -39.0829 XY= -0.0014 XZ= 0.3743 YZ= -0.3651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6541 YY= 1.5072 ZZ= 1.1469 XY= -0.0014 XZ= 0.3743 YZ= -0.3651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2482 YYY= -2.7523 ZZZ= 1.3657 XYY= 2.6958 XXY= 2.5918 XXZ= -1.8677 XZZ= 1.0788 YZZ= -0.3900 YYZ= -0.9980 XYZ= -0.1569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.8182 YYYY= -219.9614 ZZZZ= -78.3025 XXXY= 2.3494 XXXZ= -0.0915 YYYX= 0.4904 YYYZ= 0.2129 ZZZX= -1.0178 ZZZY= -0.6826 XXYY= -144.1358 XXZZ= -120.0052 YYZZ= -51.5018 XXYZ= -2.2832 YYXZ= 0.9678 ZZXY= -0.3799 N-N= 2.287010186888D+02 E-N=-1.915495835540D+03 KE= 6.150206824002D+02 B after Tr= -0.058661 -0.019767 0.031634 Rot= 0.999870 -0.000443 -0.015083 -0.005688 Ang= -1.85 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 Cl,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53880372 B2=1.09632801 B3=1.09755261 B4=1.09555928 B5=1.53333842 B6=1.09396835 B7=1.0957659 B8=1.0979628 B9=1.52979865 B10=1.82299177 B11=1.0934713 B12=1.09204606 B13=1.09841749 A1=111.75621835 A2=111.20705085 A3=110.44197754 A4=111.27964608 A5=111.44025952 A6=110.59400372 A7=110.87086126 A8=108.52819698 A9=113.13496839 A10=111.43884583 A11=111.3477938 A12=108.25729022 D1=120.69029331 D2=-120.00644753 D3=177.47401469 D4=-179.26520538 D5=-58.99559892 D6=60.39646207 D7=-58.21335549 D8=172.26271444 D9=-68.29023895 D10=53.50711885 D11=58.14463486 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\21-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9Cl isobutylchlo ride\\0,1\C,-0.0377014001,0.0210812754,-0.005199091\C,0.02308406,-0.00 1941956,1.532231214\H,1.0564741168,-0.0219134497,1.8978009659\H,-0.470 5071734,0.8789737005,1.9623207734\H,-0.4873779798,-0.8894567231,1.9220 980897\C,-1.4867278567,-0.0140766396,-0.5054119987\H,-1.532642082,-0.0 108553759,-1.5984116564\H,-1.9968141651,-0.914802835,-0.1459580021\H,- 2.0480327648,0.8557796546,-0.1396126965\C,0.724025148,1.2506297292,-0. 5034632499\Cl,0.9242408841,1.2835867889,-2.3151272591\H,0.2055495868,2 .1763081139,-0.2389219342\H,1.7364253079,1.283416472,-0.0953755739\H,0 .4861524701,-0.8671098166,-0.3836362477\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-618.0543085\RMSD=8.969e-09\RMSF=3.965e-05\Dipole=-0.164968,- 0.1419241,0.8762494\Quadrupole=0.3696754,0.7938096,-1.163485,-0.115827 7,1.1166788,0.8767085\PG=C01 [X(C4H9Cl1)]\\@ The archive entry for this job was punched. LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 8 minutes 13.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:28:07 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" ----------------------- C4H9Cl isobutylchloride ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0377014001,0.0210812754,-0.005199091 C,0,0.02308406,-0.001941956,1.532231214 H,0,1.0564741168,-0.0219134497,1.8978009659 H,0,-0.4705071734,0.8789737005,1.9623207734 H,0,-0.4873779798,-0.8894567231,1.9220980897 C,0,-1.4867278567,-0.0140766396,-0.5054119987 H,0,-1.532642082,-0.0108553759,-1.5984116564 H,0,-1.9968141651,-0.914802835,-0.1459580021 H,0,-2.0480327648,0.8557796546,-0.1396126965 C,0,0.724025148,1.2506297292,-0.5034632499 Cl,0,0.9242408841,1.2835867889,-2.3151272591 H,0,0.2055495868,2.1763081139,-0.2389219342 H,0,1.7364253079,1.283416472,-0.0953755739 H,0,0.4861524701,-0.8671098166,-0.3836362477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5333 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5298 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0956 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.094 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.098 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.823 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.2796 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 108.5282 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.2573 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 112.5024 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 108.6483 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 107.4709 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7562 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.2071 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.442 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.9301 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.8045 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5305 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.4403 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.594 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.8709 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0973 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.0037 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.6958 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 113.135 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 111.4388 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.3478 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.0929 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 105.6052 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.89 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.474 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.8357 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.4676 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -58.2134 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 62.4769 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -178.2198 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 58.1446 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 178.8349 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -61.8618 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -179.2652 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -58.9956 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 60.3965 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 58.6975 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 178.9671 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -61.6408 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.1692 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.1004 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 179.4925 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 172.2627 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -68.2902 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 53.5071 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -64.1545 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 55.2925 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 177.0899 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 55.3988 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 174.8459 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -63.3568 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037701 0.021081 -0.005199 2 6 0 0.023084 -0.001942 1.532231 3 1 0 1.056474 -0.021913 1.897801 4 1 0 -0.470507 0.878974 1.962321 5 1 0 -0.487378 -0.889457 1.922098 6 6 0 -1.486728 -0.014077 -0.505412 7 1 0 -1.532642 -0.010855 -1.598412 8 1 0 -1.996814 -0.914803 -0.145958 9 1 0 -2.048033 0.855780 -0.139613 10 6 0 0.724025 1.250630 -0.503463 11 17 0 0.924241 1.283587 -2.315127 12 1 0 0.205550 2.176308 -0.238922 13 1 0 1.736425 1.283416 -0.095376 14 1 0 0.486152 -0.867110 -0.383636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538804 0.000000 3 H 2.195559 1.096328 0.000000 4 H 2.189620 1.097553 1.774100 0.000000 5 H 2.178477 1.095559 1.771073 1.768968 0.000000 6 C 1.533338 2.536074 3.499053 2.814240 2.767272 7 H 2.184993 3.495896 4.350534 3.820830 3.776044 8 H 2.175733 2.780220 3.781107 3.161026 2.560448 9 H 2.180876 2.796475 3.815673 2.628165 3.119639 10 C 1.529799 2.490844 2.737875 2.764982 3.454101 11 Cl 2.802681 4.155338 4.412548 4.517255 4.966776 12 H 2.181467 2.813370 3.181483 2.643028 3.814324 13 H 2.179254 2.690128 2.477695 3.044378 3.706330 14 H 1.098417 2.152556 2.498916 3.076933 2.502933 6 7 8 9 10 6 C 0.000000 7 H 1.093968 0.000000 8 H 1.095766 1.772625 0.000000 9 H 1.097963 1.773352 1.771335 0.000000 10 C 2.546942 2.807633 3.495694 2.823579 0.000000 11 Cl 3.282037 2.868019 4.250973 3.708139 1.822992 12 H 2.780756 3.106961 3.796579 2.613865 1.093471 13 H 3.498619 3.823749 4.332644 3.808799 1.092046 14 H 2.152847 2.506867 2.494772 3.074084 2.134423 11 12 13 14 11 Cl 0.000000 12 H 2.371518 0.000000 13 H 2.363671 1.778044 0.000000 14 H 2.923709 3.059750 2.504204 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861020 0.013166 -0.327607 2 6 0 -2.151650 -0.778627 -0.053284 3 1 0 -2.082655 -1.808679 -0.422294 4 1 0 -2.372080 -0.818675 1.021160 5 1 0 -3.005290 -0.302124 -0.547747 6 6 0 -0.991891 1.468736 0.136414 7 1 0 -0.080273 2.037475 -0.069145 8 1 0 -1.824518 1.963325 -0.376243 9 1 0 -1.187233 1.519176 1.215682 10 6 0 0.306491 -0.712595 0.343567 11 17 0 1.931238 -0.006796 -0.086945 12 1 0 0.233976 -0.663711 1.433535 13 1 0 0.351268 -1.760310 0.038847 14 1 0 -0.675820 0.004965 -1.410268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4600642 2.0956289 1.7549017 Standard basis: 6-31G(d) (6D, 7F) There are 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.7010186888 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 on. One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/535865/Gau-15751.chk" B after Tr= -0.000000 -0.000000 0.000000 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. SCF Done: E(RB3LYP) = -618.054308524 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 97 NOA= 25 NOB= 25 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22341877. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.00D-15 2.22D-09 XBig12= 4.05D+01 2.41D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.00D-15 2.22D-09 XBig12= 2.65D+00 5.22D-01. 42 vectors produced by pass 2 Test12= 4.00D-15 2.22D-09 XBig12= 5.51D-02 2.83D-02. 42 vectors produced by pass 3 Test12= 4.00D-15 2.22D-09 XBig12= 1.10D-04 1.79D-03. 42 vectors produced by pass 4 Test12= 4.00D-15 2.22D-09 XBig12= 7.88D-08 4.07D-05. 11 vectors produced by pass 5 Test12= 4.00D-15 2.22D-09 XBig12= 4.89D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 4.00D-15 2.22D-09 XBig12= 3.42D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 45 vectors. Isotropic polarizability for W= 0.000000 52.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52695 -10.24318 -10.20481 -10.18684 -10.17789 Alpha occ. eigenvalues -- -9.44341 -7.20722 -7.19765 -7.19750 -0.85381 Alpha occ. eigenvalues -- -0.79082 -0.69116 -0.66990 -0.57413 -0.48160 Alpha occ. eigenvalues -- -0.44864 -0.44354 -0.41455 -0.39318 -0.37937 Alpha occ. eigenvalues -- -0.35709 -0.34257 -0.33917 -0.28976 -0.28931 Alpha virt. eigenvalues -- 0.02787 0.08622 0.11869 0.13329 0.14329 Alpha virt. eigenvalues -- 0.15158 0.16064 0.17067 0.18653 0.20393 Alpha virt. eigenvalues -- 0.21968 0.22932 0.24913 0.41016 0.44154 Alpha virt. eigenvalues -- 0.45879 0.47202 0.50633 0.51234 0.52614 Alpha virt. eigenvalues -- 0.54534 0.57370 0.62474 0.67823 0.69994 Alpha virt. eigenvalues -- 0.70566 0.72860 0.76508 0.83294 0.85574 Alpha virt. eigenvalues -- 0.86311 0.88081 0.88951 0.90013 0.90926 Alpha virt. eigenvalues -- 0.91609 0.92766 0.94459 0.96099 0.98454 Alpha virt. eigenvalues -- 0.98630 1.02890 1.09215 1.14172 1.41284 Alpha virt. eigenvalues -- 1.42904 1.46715 1.49286 1.65514 1.72531 Alpha virt. eigenvalues -- 1.77394 1.77786 1.92730 1.92956 1.99411 Alpha virt. eigenvalues -- 2.04938 2.06735 2.11570 2.18958 2.22197 Alpha virt. eigenvalues -- 2.23449 2.25267 2.46377 2.48561 2.49511 Alpha virt. eigenvalues -- 2.68335 2.69707 4.10413 4.22468 4.27837 Alpha virt. eigenvalues -- 4.33232 4.54176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898353 0.358842 -0.030511 -0.033442 -0.027789 0.385759 2 C 0.358842 5.121071 0.370385 0.371956 0.374197 -0.053557 3 H -0.030511 0.370385 0.571624 -0.031583 -0.028623 0.005092 4 H -0.033442 0.371956 -0.031583 0.574873 -0.030180 -0.005219 5 H -0.027789 0.374197 -0.028623 -0.030180 0.556755 -0.003440 6 C 0.385759 -0.053557 0.005092 -0.005219 -0.003440 5.102436 7 H -0.028004 0.004791 -0.000169 -0.000041 -0.000017 0.373997 8 H -0.030380 -0.003667 -0.000020 -0.000246 0.003926 0.373109 9 H -0.035827 -0.005215 -0.000028 0.004886 -0.000298 0.372318 10 C 0.351248 -0.045899 -0.004036 -0.006103 0.004625 -0.053551 11 Cl -0.053481 0.005313 -0.000030 -0.000019 -0.000155 -0.006196 12 H -0.033728 -0.003298 -0.000274 0.004479 -0.000135 -0.007168 13 H -0.034686 -0.003266 0.004911 -0.000393 -0.000043 0.005251 14 H 0.384969 -0.042158 -0.003303 0.005453 -0.003678 -0.044495 7 8 9 10 11 12 1 C -0.028004 -0.030380 -0.035827 0.351248 -0.053481 -0.033728 2 C 0.004791 -0.003667 -0.005215 -0.045899 0.005313 -0.003298 3 H -0.000169 -0.000020 -0.000028 -0.004036 -0.000030 -0.000274 4 H -0.000041 -0.000246 0.004886 -0.006103 -0.000019 0.004479 5 H -0.000017 0.003926 -0.000298 0.004625 -0.000155 -0.000135 6 C 0.373997 0.373109 0.372318 -0.053551 -0.006196 -0.007168 7 H 0.535764 -0.027900 -0.029266 -0.005399 0.008526 -0.000026 8 H -0.027900 0.569713 -0.031267 0.005264 -0.000086 -0.000063 9 H -0.029266 -0.031267 0.580469 -0.006015 0.000003 0.005309 10 C -0.005399 0.005264 -0.006015 5.209781 0.227495 0.361144 11 Cl 0.008526 -0.000086 0.000003 0.227495 17.012884 -0.045671 12 H -0.000026 -0.000063 0.005309 0.361144 -0.045671 0.563134 13 H 0.000052 -0.000145 -0.000028 0.367662 -0.046126 -0.035080 14 H -0.002831 -0.003667 0.005532 -0.050496 0.001152 0.006043 13 14 1 C -0.034686 0.384969 2 C -0.003266 -0.042158 3 H 0.004911 -0.003303 4 H -0.000393 0.005453 5 H -0.000043 -0.003678 6 C 0.005251 -0.044495 7 H 0.000052 -0.002831 8 H -0.000145 -0.003667 9 H -0.000028 0.005532 10 C 0.367662 -0.050496 11 Cl -0.046126 0.001152 12 H -0.035080 0.006043 13 H 0.557667 -0.003927 14 H -0.003927 0.602788 Mulliken charges: 1 1 C -0.071323 2 C -0.449496 3 H 0.146565 4 H 0.145579 5 H 0.154854 6 C -0.444336 7 H 0.170524 8 H 0.145428 9 H 0.139428 10 C -0.355719 11 Cl -0.103607 12 H 0.185335 13 H 0.188151 14 H 0.148617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077294 2 C -0.002498 6 C 0.011044 10 C 0.017767 11 Cl -0.103607 APT charges: 1 1 C 0.089941 2 C 0.064308 3 H -0.025273 4 H -0.019071 5 H -0.026817 6 C 0.049384 7 H 0.003645 8 H -0.023747 9 H -0.023883 10 C 0.414002 11 Cl -0.367464 12 H -0.037900 13 H -0.044102 14 H -0.053023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036918 2 C -0.006853 6 C 0.005400 10 C 0.331999 11 Cl -0.367464 Electronic spatial extent (au): = 706.7665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1819 Y= -0.6365 Z= 0.3170 Tot= 2.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8838 YY= -38.7225 ZZ= -39.0829 XY= -0.0014 XZ= 0.3743 YZ= -0.3651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6541 YY= 1.5072 ZZ= 1.1469 XY= -0.0014 XZ= 0.3743 YZ= -0.3651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2482 YYY= -2.7523 ZZZ= 1.3657 XYY= 2.6958 XXY= 2.5918 XXZ= -1.8677 XZZ= 1.0788 YZZ= -0.3900 YYZ= -0.9980 XYZ= -0.1569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.8182 YYYY= -219.9614 ZZZZ= -78.3025 XXXY= 2.3494 XXXZ= -0.0915 YYYX= 0.4905 YYYZ= 0.2129 ZZZX= -1.0178 ZZZY= -0.6826 XXYY= -144.1358 XXZZ= -120.0052 YYZZ= -51.5018 XXYZ= -2.2833 YYXZ= 0.9678 ZZXY= -0.3799 N-N= 2.287010186888D+02 E-N=-1.915495839084D+03 KE= 6.150206838159D+02 Exact polarizability: 64.115 2.921 49.821 -1.372 -0.575 44.417 Approx polarizability: 82.356 5.625 65.810 -3.438 -1.433 64.328 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9165 0.0034 0.0044 0.0049 1.3577 8.8135 Low frequencies --- 111.9328 212.6234 225.6090 Diagonal vibrational polarizability: 4.8470477 2.3283874 3.3491444 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 111.9277 212.6233 225.6089 Red. masses -- 2.6195 2.2828 1.1567 Frc consts -- 0.0193 0.0608 0.0347 IR Inten -- 1.7784 1.5705 0.6154 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.06 0.05 -0.08 0.06 -0.01 0.03 -0.01 2 6 0.04 -0.04 -0.13 -0.05 0.05 -0.09 0.01 -0.01 -0.01 3 1 0.15 -0.01 -0.21 0.02 -0.07 0.25 0.17 -0.11 0.32 4 1 -0.07 -0.15 -0.16 -0.39 0.39 -0.15 -0.20 0.31 -0.04 5 1 0.07 -0.05 -0.18 0.13 -0.07 -0.51 0.06 -0.24 -0.33 6 6 -0.13 0.03 0.07 0.16 -0.07 0.04 -0.06 0.02 0.03 7 1 -0.09 0.07 0.30 0.21 -0.15 0.04 -0.23 0.16 -0.32 8 1 -0.02 0.03 -0.11 0.20 -0.00 0.04 -0.33 -0.11 0.34 9 1 -0.38 -0.00 0.03 0.16 -0.06 0.04 0.34 -0.00 0.10 10 6 0.00 0.13 0.20 0.02 -0.07 0.11 -0.00 0.03 -0.02 11 17 0.02 -0.07 -0.08 -0.08 0.07 -0.04 0.03 -0.03 0.01 12 1 0.06 0.40 0.19 0.06 -0.00 0.11 -0.01 0.01 -0.02 13 1 -0.07 0.06 0.45 0.07 -0.08 0.17 -0.02 0.03 -0.04 14 1 0.17 0.08 0.09 0.15 -0.10 0.07 -0.03 0.05 -0.01 4 5 6 A A A Frequencies -- 253.3384 333.4188 403.6107 Red. masses -- 1.1780 2.7442 2.2232 Frc consts -- 0.0445 0.1797 0.2134 IR Inten -- 0.2621 1.2452 1.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 -0.11 0.02 -0.12 -0.02 -0.14 2 6 0.01 -0.02 -0.05 -0.20 0.14 -0.02 -0.09 -0.08 0.01 3 1 -0.08 0.09 -0.37 -0.55 0.17 -0.15 -0.05 -0.11 0.10 4 1 0.15 -0.35 -0.03 -0.22 0.10 -0.03 -0.00 0.01 0.03 5 1 -0.03 0.17 0.22 -0.05 0.49 0.04 -0.16 -0.17 0.03 6 6 0.06 -0.00 -0.01 -0.11 -0.12 -0.01 0.11 -0.07 0.05 7 1 -0.07 0.06 -0.41 -0.20 0.00 -0.07 0.25 -0.26 0.16 8 1 -0.19 -0.10 0.30 -0.21 -0.23 0.04 0.22 0.25 0.20 9 1 0.50 0.04 0.07 -0.06 -0.13 0.00 0.17 -0.27 0.08 10 6 -0.01 0.02 0.06 0.06 -0.03 0.04 -0.08 0.15 -0.02 11 17 -0.03 0.01 -0.00 0.12 0.03 -0.01 0.06 0.01 0.01 12 1 -0.02 0.11 0.06 0.11 0.03 0.04 -0.15 0.47 -0.04 13 1 -0.01 -0.01 0.16 0.13 -0.04 0.09 -0.02 0.07 0.29 14 1 0.04 -0.02 0.01 -0.01 -0.13 0.02 -0.19 -0.03 -0.15 7 8 9 A A A Frequencies -- 424.1243 729.1685 822.5210 Red. masses -- 2.3150 4.9308 2.7559 Frc consts -- 0.2454 1.5446 1.0985 IR Inten -- 1.4281 42.8360 4.3697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.17 0.02 -0.04 0.09 0.04 -0.03 -0.14 2 6 -0.13 -0.13 -0.04 -0.06 -0.02 0.02 -0.14 -0.09 -0.02 3 1 0.08 -0.07 -0.19 -0.17 0.02 -0.12 -0.23 -0.16 0.15 4 1 -0.36 -0.33 -0.10 -0.35 -0.09 -0.05 0.10 0.05 0.04 5 1 -0.08 -0.18 -0.17 0.16 0.19 -0.16 -0.27 -0.16 0.14 6 6 0.05 0.12 -0.03 0.01 -0.06 -0.00 -0.01 0.23 0.04 7 1 0.17 -0.11 -0.20 0.03 -0.11 -0.06 -0.07 0.39 0.17 8 1 0.16 0.17 -0.16 0.05 -0.06 -0.07 -0.06 0.24 0.13 9 1 0.09 0.44 -0.04 0.00 0.07 -0.01 -0.04 0.04 0.04 10 6 -0.01 -0.03 -0.00 0.38 0.29 -0.19 0.18 -0.15 0.02 11 17 0.07 0.01 -0.01 -0.12 -0.07 0.05 -0.02 -0.00 0.01 12 1 0.13 -0.24 0.01 0.33 0.23 -0.19 0.11 0.19 0.00 13 1 -0.01 0.04 -0.21 0.27 0.26 -0.09 0.23 -0.25 0.37 14 1 -0.15 0.02 0.17 -0.22 0.01 0.04 0.08 0.02 -0.14 10 11 12 A A A Frequencies -- 893.1529 943.5667 961.7745 Red. masses -- 1.3452 1.3063 1.7468 Frc consts -- 0.6323 0.6852 0.9520 IR Inten -- 3.7845 6.4804 6.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.08 0.01 0.00 -0.13 0.05 -0.00 2 6 0.05 0.02 0.02 -0.05 -0.02 0.08 0.02 0.14 0.00 3 1 0.09 0.06 -0.08 0.14 0.08 -0.18 0.61 0.23 -0.15 4 1 -0.14 -0.06 -0.02 -0.39 -0.29 -0.01 0.01 -0.22 -0.01 5 1 0.16 0.07 -0.12 0.08 -0.02 -0.16 -0.20 -0.30 -0.04 6 6 0.01 0.00 0.05 0.07 0.03 -0.05 -0.03 -0.05 -0.06 7 1 -0.05 0.05 -0.10 -0.12 0.45 0.27 0.04 -0.12 0.05 8 1 0.01 -0.24 -0.18 -0.13 -0.15 0.10 -0.02 0.16 0.12 9 1 -0.09 0.29 0.01 -0.11 -0.41 -0.05 0.05 -0.28 -0.03 10 6 -0.04 -0.08 -0.12 -0.05 0.02 -0.02 0.11 -0.09 0.03 11 17 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 12 1 -0.09 0.52 -0.15 -0.07 -0.00 -0.02 0.20 0.02 0.04 13 1 -0.05 -0.25 0.46 -0.08 0.03 -0.06 0.10 -0.13 0.16 14 1 -0.28 0.15 -0.01 -0.10 -0.32 -0.03 -0.24 -0.10 -0.02 13 14 15 A A A Frequencies -- 978.0959 1121.1788 1145.1921 Red. masses -- 1.4592 1.4114 1.9133 Frc consts -- 0.8225 1.0453 1.4784 IR Inten -- 0.1186 1.6762 0.7408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.01 -0.07 -0.09 -0.07 0.08 0.17 -0.10 2 6 0.12 -0.02 0.03 0.03 0.04 0.00 -0.03 -0.06 0.11 3 1 -0.19 0.01 -0.11 0.14 0.07 -0.06 -0.12 0.02 -0.14 4 1 -0.19 0.04 -0.04 -0.00 -0.04 -0.01 -0.45 -0.17 0.01 5 1 0.43 0.35 -0.16 0.03 -0.02 -0.05 0.18 0.09 -0.14 6 6 -0.08 0.09 -0.02 0.04 0.03 0.07 -0.05 -0.07 -0.01 7 1 0.11 -0.17 0.08 -0.08 0.17 -0.05 0.07 -0.30 -0.14 8 1 0.02 0.52 0.23 0.00 -0.21 -0.12 0.09 0.09 -0.07 9 1 0.14 -0.12 0.03 -0.12 0.27 0.03 0.10 0.05 0.01 10 6 -0.01 -0.02 0.00 0.01 0.04 0.07 0.06 -0.06 0.08 11 17 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 12 1 -0.02 -0.02 0.00 -0.46 -0.25 0.06 -0.38 -0.11 0.06 13 1 -0.00 -0.03 0.01 0.57 0.13 -0.13 0.08 -0.03 0.02 14 1 -0.18 -0.30 -0.03 -0.29 -0.06 -0.11 -0.13 0.50 -0.14 16 17 18 A A A Frequencies -- 1206.3370 1259.2037 1312.0559 Red. masses -- 1.7341 1.4018 1.1737 Frc consts -- 1.4869 1.3095 1.1905 IR Inten -- 2.9794 2.0643 27.2209 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.10 -0.02 -0.03 -0.01 -0.15 -0.05 0.02 -0.03 2 6 -0.07 0.08 0.05 0.01 0.00 0.04 0.01 -0.01 0.05 3 1 0.34 0.13 -0.06 0.01 0.06 -0.11 0.02 0.05 -0.09 4 1 -0.07 -0.28 0.03 -0.13 -0.07 0.00 -0.12 -0.03 0.02 5 1 -0.19 -0.25 -0.06 0.09 -0.00 -0.10 0.12 0.07 -0.07 6 6 -0.10 0.02 0.05 0.02 -0.01 0.09 0.01 0.00 -0.01 7 1 0.07 -0.30 -0.10 -0.06 0.03 -0.16 0.01 -0.01 -0.01 8 1 0.11 0.29 -0.02 0.07 -0.15 -0.15 -0.02 -0.04 -0.00 9 1 0.16 0.28 0.09 -0.08 0.31 0.05 -0.02 -0.07 -0.01 10 6 -0.04 0.03 -0.06 0.01 0.01 0.05 -0.09 -0.01 -0.02 11 17 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 12 1 -0.19 0.08 -0.07 0.62 -0.10 0.08 0.48 0.07 0.00 13 1 0.03 0.03 -0.03 -0.49 0.02 -0.11 0.66 0.02 0.04 14 1 0.42 -0.28 0.02 -0.03 -0.22 -0.15 0.46 0.19 0.06 19 20 21 A A A Frequencies -- 1372.3428 1396.5344 1430.4693 Red. masses -- 1.3804 1.3787 1.2558 Frc consts -- 1.5318 1.5842 1.5140 IR Inten -- 6.0025 2.5719 4.6604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 -0.02 0.08 -0.13 0.00 0.00 0.04 0.00 2 6 0.01 0.02 0.05 -0.03 0.03 0.00 -0.09 -0.06 0.01 3 1 0.08 0.08 -0.11 0.13 0.02 0.04 0.40 0.04 -0.14 4 1 -0.08 -0.05 0.03 0.13 -0.10 0.03 0.34 0.26 0.10 5 1 0.10 0.01 -0.11 0.00 -0.03 -0.09 0.23 0.34 -0.13 6 6 0.04 0.01 -0.03 -0.01 0.01 -0.05 0.00 -0.09 -0.02 7 1 -0.05 0.18 0.06 -0.01 0.09 0.16 -0.19 0.28 0.13 8 1 -0.05 0.03 0.12 -0.01 0.17 0.10 0.11 0.29 0.16 9 1 -0.10 0.01 -0.04 0.08 0.00 -0.02 0.01 0.37 -0.03 10 6 0.07 0.01 -0.01 -0.05 0.03 0.03 0.00 -0.01 -0.00 11 17 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.31 -0.06 -0.02 0.35 -0.06 0.06 -0.03 0.02 -0.01 13 1 -0.41 -0.03 0.02 -0.05 0.06 -0.08 0.05 -0.01 0.01 14 1 0.60 0.45 0.10 -0.45 0.70 -0.09 0.01 -0.15 0.01 22 23 24 A A A Frequencies -- 1449.3114 1506.8000 1520.1230 Red. masses -- 1.2262 1.0838 1.0445 Frc consts -- 1.5175 1.4498 1.4220 IR Inten -- 6.1527 2.8121 0.6572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.08 0.04 -0.02 -0.02 0.01 0.00 -0.01 0.02 -0.04 3 1 -0.35 -0.05 0.11 -0.01 -0.03 0.10 0.18 -0.17 0.50 4 1 -0.33 -0.16 -0.10 0.14 -0.14 0.03 -0.06 -0.40 -0.05 5 1 -0.21 -0.25 0.18 0.08 0.04 -0.13 0.10 0.33 0.11 6 6 0.01 -0.10 -0.03 0.02 0.01 -0.00 0.02 -0.01 0.03 7 1 -0.20 0.33 0.16 0.08 -0.14 -0.13 -0.15 0.11 -0.39 8 1 0.09 0.34 0.24 -0.13 -0.02 0.21 0.17 0.22 -0.03 9 1 -0.03 0.42 -0.05 -0.29 0.01 -0.05 -0.23 -0.19 -0.02 10 6 -0.01 -0.01 0.00 0.02 -0.06 0.05 -0.00 0.01 -0.01 11 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.03 0.10 -0.01 -0.04 0.60 -0.01 0.01 -0.13 0.00 13 1 0.09 0.02 -0.08 0.01 0.14 -0.58 0.00 -0.04 0.13 14 1 0.01 -0.04 0.01 -0.00 -0.00 -0.00 0.03 0.02 0.00 25 26 27 A A A Frequencies -- 1524.9709 1534.1463 1541.5754 Red. masses -- 1.0605 1.0498 1.0518 Frc consts -- 1.4530 1.4558 1.4727 IR Inten -- 3.1836 5.5465 11.2927 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.03 -0.02 -0.02 -0.03 0.02 -0.03 2 6 -0.01 0.02 0.02 0.01 -0.03 -0.02 -0.01 0.02 -0.02 3 1 -0.26 -0.00 0.00 0.32 0.01 -0.04 0.09 -0.13 0.39 4 1 0.30 -0.20 0.06 -0.36 0.27 -0.07 0.00 -0.35 -0.02 5 1 0.09 -0.19 -0.36 -0.14 0.20 0.44 0.12 0.24 -0.00 6 6 0.03 -0.01 -0.02 0.02 0.01 -0.02 -0.02 0.00 -0.03 7 1 0.12 -0.18 -0.06 0.17 -0.23 -0.01 0.18 -0.10 0.52 8 1 -0.22 -0.01 0.38 -0.26 -0.07 0.35 -0.20 -0.30 0.00 9 1 -0.38 0.16 -0.09 -0.33 0.16 -0.08 0.32 0.28 0.03 10 6 -0.01 0.03 -0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 11 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.30 0.00 0.04 -0.08 0.00 -0.00 -0.01 0.00 13 1 0.03 -0.08 0.31 -0.02 -0.01 0.06 -0.02 -0.01 0.01 14 1 -0.04 -0.07 -0.00 -0.03 0.02 -0.03 0.07 -0.05 -0.01 28 29 30 A A A Frequencies -- 3040.9769 3041.5372 3048.0170 Red. masses -- 1.0375 1.0707 1.0504 Frc consts -- 5.6530 5.8358 5.7497 IR Inten -- 21.7591 3.3033 27.4060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.00 -0.07 0.01 0.00 -0.04 2 6 0.03 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 3 1 0.04 -0.44 -0.16 -0.01 0.16 0.06 0.02 -0.26 -0.09 4 1 -0.10 -0.01 0.54 0.07 0.01 -0.35 -0.04 -0.01 0.19 5 1 -0.31 0.19 -0.19 0.11 -0.06 0.07 -0.17 0.10 -0.10 6 6 -0.01 0.02 0.02 -0.01 0.01 0.02 0.01 -0.03 -0.02 7 1 -0.17 -0.10 0.04 -0.10 -0.06 0.03 0.28 0.16 -0.07 8 1 0.20 -0.12 0.13 0.10 -0.06 0.07 -0.32 0.18 -0.21 9 1 0.07 -0.01 -0.41 0.07 -0.01 -0.38 -0.09 0.02 0.50 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 11 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.03 0.00 -0.00 -0.06 0.01 -0.01 -0.10 13 1 -0.00 0.01 0.00 -0.00 -0.03 -0.01 -0.00 0.03 0.01 14 1 -0.02 0.00 0.13 -0.13 0.01 0.78 -0.09 0.00 0.52 31 32 33 A A A Frequencies -- 3092.8924 3104.9595 3110.0807 Red. masses -- 1.0579 1.1010 1.1006 Frc consts -- 5.9626 6.2538 6.2720 IR Inten -- 20.2423 11.4176 44.5714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 2 6 0.00 0.00 0.01 -0.00 -0.03 -0.07 0.01 -0.04 -0.04 3 1 0.00 -0.04 -0.01 -0.04 0.45 0.15 -0.03 0.45 0.16 4 1 0.00 0.00 -0.01 -0.12 -0.02 0.58 -0.07 -0.02 0.36 5 1 -0.06 0.03 -0.03 0.21 -0.13 0.11 -0.04 0.02 -0.04 6 6 0.00 -0.00 0.00 0.01 -0.02 0.05 -0.02 0.03 -0.06 7 1 0.03 0.02 -0.01 0.11 0.06 -0.01 -0.13 -0.07 0.01 8 1 -0.04 0.03 -0.03 -0.35 0.20 -0.21 0.44 -0.25 0.26 9 1 0.00 0.00 -0.01 0.07 -0.01 -0.34 -0.09 0.02 0.47 10 6 -0.00 0.05 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.00 11 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.04 0.06 0.76 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 1 0.03 -0.59 -0.19 0.00 -0.04 -0.01 0.00 -0.10 -0.03 14 1 -0.01 -0.00 0.06 -0.01 -0.00 0.04 -0.03 0.00 0.18 34 35 36 A A A Frequencies -- 3118.4576 3135.9268 3152.6807 Red. masses -- 1.1015 1.1008 1.1101 Frc consts -- 6.3113 6.3779 6.5012 IR Inten -- 39.5459 18.7552 17.9859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 2 6 -0.05 0.06 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.02 -0.42 -0.17 0.00 -0.01 -0.00 -0.00 0.06 0.02 4 1 -0.05 0.01 0.21 0.00 0.00 0.00 -0.01 -0.00 0.04 5 1 0.64 -0.36 0.38 0.02 -0.01 0.01 -0.00 0.00 -0.00 6 6 -0.00 0.01 -0.02 -0.09 -0.02 0.01 0.00 0.00 -0.00 7 1 -0.06 -0.03 0.01 0.74 0.46 -0.17 -0.02 -0.01 0.00 8 1 0.13 -0.08 0.08 0.29 -0.18 0.20 0.01 -0.01 0.01 9 1 -0.03 0.01 0.14 0.02 -0.01 -0.19 -0.01 0.00 0.03 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.07 11 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.05 -0.00 0.00 0.01 -0.03 0.03 0.62 13 1 0.00 -0.03 -0.01 -0.00 0.02 0.01 -0.04 0.74 0.22 14 1 -0.01 -0.00 0.07 0.01 -0.00 -0.03 -0.01 0.00 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 92.03928 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 241.920332 861.193115 1028.400141 X 0.999994 0.001595 0.003098 Y -0.001597 0.999998 0.000760 Z -0.003096 -0.000765 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35803 0.10057 0.08422 Rotational constants (GHZ): 7.46006 2.09563 1.75490 Zero-point vibrational energy 325735.4 (Joules/Mol) 77.85262 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.04 305.92 324.60 364.50 479.72 (Kelvin) 580.71 610.22 1049.11 1183.42 1285.05 1357.58 1383.78 1407.26 1613.13 1647.68 1735.65 1811.71 1887.76 1974.50 2009.30 2058.13 2085.24 2167.95 2187.12 2194.09 2207.29 2217.98 4375.29 4376.09 4385.42 4449.98 4467.34 4474.71 4486.76 4511.90 4536.00 Zero-point correction= 0.124066 (Hartree/Particle) Thermal correction to Energy= 0.130620 Thermal correction to Enthalpy= 0.131564 Thermal correction to Gibbs Free Energy= 0.093769 Sum of electronic and zero-point Energies= -617.930242 Sum of electronic and thermal Energies= -617.923689 Sum of electronic and thermal Enthalpies= -617.922744 Sum of electronic and thermal Free Energies= -617.960539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.965 22.705 79.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.863 Vibrational 80.188 16.744 13.213 Vibration 1 0.607 1.940 3.235 Vibration 2 0.644 1.822 2.021 Vibration 3 0.650 1.802 1.914 Vibration 4 0.665 1.757 1.707 Vibration 5 0.715 1.609 1.243 Vibration 6 0.769 1.462 0.949 Vibration 7 0.786 1.418 0.878 Q Log10(Q) Ln(Q) Total Bot 0.739920D-43 -43.130815 -99.312372 Total V=0 0.862097D+14 13.935556 32.087804 Vib (Bot) 0.128664D-55 -55.890542 -128.692729 Vib (Bot) 1 0.182910D+01 0.262237 0.603824 Vib (Bot) 2 0.933134D+00 -0.030056 -0.069206 Vib (Bot) 3 0.874670D+00 -0.058156 -0.133908 Vib (Bot) 4 0.769173D+00 -0.113976 -0.262439 Vib (Bot) 5 0.559212D+00 -0.252423 -0.581226 Vib (Bot) 6 0.440434D+00 -0.356119 -0.819995 Vib (Bot) 7 0.412695D+00 -0.384370 -0.885045 Vib (V=0) 0.149910D+02 1.175830 2.707448 Vib (V=0) 1 0.239621D+01 0.379524 0.873887 Vib (V=0) 2 0.155865D+01 0.192749 0.443820 Vib (V=0) 3 0.150750D+01 0.178256 0.410450 Vib (V=0) 4 0.141740D+01 0.151493 0.348826 Vib (V=0) 5 0.125015D+01 0.096961 0.223260 Vib (V=0) 6 0.116632D+01 0.066818 0.153853 Vib (V=0) 7 0.114832D+01 0.060063 0.138299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347067D+08 7.540414 17.362444 Rotational 0.165696D+06 5.219313 12.017913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059954 -0.000012120 -0.000054721 2 6 -0.000015575 0.000010072 0.000079412 3 1 -0.000001282 0.000003209 -0.000013241 4 1 0.000011921 -0.000011335 -0.000047751 5 1 -0.000001050 -0.000007283 -0.000031531 6 6 -0.000109919 0.000016615 -0.000040078 7 1 0.000026979 -0.000008273 0.000017439 8 1 0.000016246 -0.000015810 0.000012168 9 1 0.000057664 -0.000003867 0.000015565 10 6 -0.000018438 0.000017792 0.000145011 11 17 0.000003602 0.000003560 -0.000059882 12 1 -0.000011495 -0.000001475 -0.000031709 13 1 0.000013826 -0.000010221 -0.000021491 14 1 -0.000032435 0.000019135 0.000030809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145011 RMS 0.000039654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066215 RMS 0.000020207 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00210 0.00290 0.00401 0.03522 0.04207 Eigenvalues --- 0.04382 0.04612 0.04743 0.04795 0.04841 Eigenvalues --- 0.04926 0.06409 0.12013 0.12371 0.12417 Eigenvalues --- 0.12928 0.13026 0.14338 0.14852 0.15453 Eigenvalues --- 0.17650 0.18488 0.21079 0.22476 0.28369 Eigenvalues --- 0.28736 0.30987 0.33297 0.33413 0.33539 Eigenvalues --- 0.33750 0.34089 0.34266 0.34588 0.34905 Eigenvalues --- 0.34944 Angle between quadratic step and forces= 54.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039077 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90792 -0.00001 0.00000 0.00009 0.00009 2.90800 R2 2.89759 0.00001 0.00000 0.00015 0.00015 2.89774 R3 2.89090 -0.00001 0.00000 -0.00014 -0.00014 2.89076 R4 2.07571 -0.00004 0.00000 -0.00014 -0.00014 2.07557 R5 2.07176 -0.00001 0.00000 -0.00002 -0.00002 2.07173 R6 2.07407 -0.00003 0.00000 -0.00011 -0.00011 2.07396 R7 2.07031 -0.00001 0.00000 -0.00003 -0.00003 2.07028 R8 2.06730 -0.00002 0.00000 -0.00008 -0.00008 2.06723 R9 2.07070 0.00001 0.00000 0.00001 0.00001 2.07071 R10 2.07485 -0.00003 0.00000 -0.00010 -0.00010 2.07475 R11 3.44496 0.00006 0.00000 0.00055 0.00055 3.44551 R12 2.06636 -0.00000 0.00000 -0.00004 -0.00004 2.06633 R13 2.06367 0.00000 0.00000 -0.00001 -0.00001 2.06366 A1 1.94220 -0.00002 0.00000 -0.00028 -0.00028 1.94192 A2 1.89417 0.00000 0.00000 -0.00003 -0.00003 1.89415 A3 1.88945 -0.00000 0.00000 -0.00003 -0.00003 1.88941 A4 1.96354 0.00000 0.00000 -0.00004 -0.00004 1.96350 A5 1.89627 0.00000 0.00000 0.00009 0.00009 1.89636 A6 1.87572 0.00001 0.00000 0.00031 0.00031 1.87603 A7 1.95051 -0.00000 0.00000 -0.00001 -0.00001 1.95051 A8 1.94093 -0.00004 0.00000 -0.00033 -0.00033 1.94060 A9 1.92758 -0.00003 0.00000 -0.00026 -0.00026 1.92731 A10 1.88374 0.00002 0.00000 0.00016 0.00016 1.88389 A11 1.88154 0.00002 0.00000 0.00019 0.00019 1.88173 A12 1.87676 0.00004 0.00000 0.00029 0.00029 1.87705 A13 1.94500 -0.00002 0.00000 -0.00012 -0.00012 1.94488 A14 1.93023 -0.00002 0.00000 -0.00017 -0.00017 1.93006 A15 1.93506 -0.00007 0.00000 -0.00050 -0.00050 1.93456 A16 1.88665 0.00002 0.00000 0.00021 0.00021 1.88686 A17 1.88502 0.00004 0.00000 0.00033 0.00033 1.88535 A18 1.87965 0.00004 0.00000 0.00028 0.00028 1.87993 A19 1.97458 -0.00001 0.00000 -0.00016 -0.00016 1.97442 A20 1.94497 0.00001 0.00000 0.00013 0.00013 1.94510 A21 1.94339 0.00001 0.00000 0.00023 0.00023 1.94362 A22 1.85167 -0.00001 0.00000 -0.00033 -0.00033 1.85134 A23 1.84316 -0.00001 0.00000 -0.00025 -0.00025 1.84291 A24 1.90049 0.00001 0.00000 0.00036 0.00036 1.90085 D1 3.09751 0.00000 0.00000 0.00041 0.00041 3.09791 D2 -1.07924 -0.00000 0.00000 0.00038 0.00038 -1.07886 D3 1.00300 -0.00000 0.00000 0.00036 0.00036 1.00336 D4 -1.01601 -0.00000 0.00000 0.00015 0.00015 -1.01586 D5 1.09043 -0.00001 0.00000 0.00012 0.00012 1.09055 D6 -3.11052 -0.00001 0.00000 0.00010 0.00010 -3.11042 D7 1.01482 0.00001 0.00000 0.00049 0.00049 1.01530 D8 3.12126 0.00001 0.00000 0.00046 0.00046 3.12171 D9 -1.07969 0.00001 0.00000 0.00044 0.00044 -1.07926 D10 -3.12877 0.00000 0.00000 0.00048 0.00048 -3.12829 D11 -1.02967 0.00001 0.00000 0.00056 0.00056 -1.02911 D12 1.05412 0.00000 0.00000 0.00048 0.00048 1.05460 D13 1.02446 0.00001 0.00000 0.00075 0.00075 1.02522 D14 3.12357 0.00001 0.00000 0.00082 0.00082 3.12439 D15 -1.07584 0.00001 0.00000 0.00075 0.00075 -1.07508 D16 -1.05015 -0.00001 0.00000 0.00033 0.00033 -1.04982 D17 1.04895 -0.00000 0.00000 0.00040 0.00040 1.04935 D18 3.13274 -0.00001 0.00000 0.00033 0.00033 3.13306 D19 3.00655 0.00001 0.00000 0.00037 0.00037 3.00692 D20 -1.19189 -0.00001 0.00000 -0.00008 -0.00008 -1.19197 D21 0.93388 0.00002 0.00000 0.00064 0.00064 0.93452 D22 -1.11971 -0.00001 0.00000 -0.00003 -0.00003 -1.11974 D23 0.96504 -0.00002 0.00000 -0.00048 -0.00048 0.96456 D24 3.09080 0.00000 0.00000 0.00024 0.00024 3.09104 D25 0.96689 0.00001 0.00000 0.00026 0.00026 0.96715 D26 3.05164 -0.00001 0.00000 -0.00019 -0.00019 3.05145 D27 -1.10578 0.00001 0.00000 0.00053 0.00053 -1.10525 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.245785D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5333 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5298 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0963 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0956 -DE/DX = 0.0 ! ! R8 R(6,7) 1.094 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0958 -DE/DX = 0.0 ! ! R10 R(6,9) 1.098 -DE/DX = 0.0 ! ! R11 R(10,11) 1.823 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R13 R(10,13) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2796 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.5282 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.2573 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.5024 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.6483 -DE/DX = 0.0 ! ! A6 A(10,1,14) 107.4709 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7562 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.2071 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.442 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.9301 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8045 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5305 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4403 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.594 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.8709 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 108.0973 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0037 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6958 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.135 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4388 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.3478 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.0929 -DE/DX = 0.0 ! ! A23 A(11,10,13) 105.6052 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.89 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.474 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.8357 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.4676 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.2134 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 62.4769 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.2198 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.1446 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 178.8349 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.8618 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -179.2652 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -58.9956 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.3965 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.6975 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.9671 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.6408 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.1692 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.1004 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.4925 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 172.2627 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -68.2902 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 53.5071 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -64.1545 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 55.2925 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 177.0899 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 55.3988 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 174.8459 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -63.3568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.902868D+00 0.229486D+01 0.765483D+01 x -0.164968D+00 -0.419307D+00 -0.139866D+01 y -0.141924D+00 -0.360736D+00 -0.120329D+01 z 0.876250D+00 0.222720D+01 0.742915D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.527842D+02 0.782182D+01 0.870294D+01 aniso 0.185202D+02 0.274442D+01 0.305357D+01 xx 0.491132D+02 0.727783D+01 0.809768D+01 yx 0.289022D+01 0.428286D+00 0.476533D+00 yy 0.463452D+02 0.686765D+01 0.764129D+01 zx -0.315324D+01 -0.467262D+00 -0.519899D+00 zy -0.417870D+01 -0.619220D+00 -0.688975D+00 zz 0.628943D+02 0.931997D+01 0.103699D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07241408 0.03883233 -0.00277981 6 0.57198910 0.45089197 2.80273906 1 2.61850294 0.49375394 3.12232031 1 -0.22072192 2.23606088 3.50028007 1 -0.21724156 -1.07536620 3.95765118 6 -2.93603121 -0.13545042 -0.40941031 1 -3.39880854 -0.45285194 -2.39908994 1 -3.73470100 -1.69540604 0.69351892 1 -3.87642826 1.61184899 0.19688702 6 1.13674455 2.16421510 -1.54485277 17 0.88224427 1.68204175 -4.94638987 1 0.23941187 3.98442166 -1.15563419 1 3.15749276 2.31873366 -1.15571755 1 0.79455119 -1.74540289 -0.61387758 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.902868D+00 0.229486D+01 0.765483D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.902868D+00 0.229486D+01 0.765483D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.527842D+02 0.782182D+01 0.870294D+01 aniso 0.185202D+02 0.274442D+01 0.305357D+01 xx 0.483794D+02 0.716908D+01 0.797668D+01 yx 0.201866D+01 0.299134D+00 0.332831D+00 yy 0.453887D+02 0.672591D+01 0.748359D+01 zx -0.725520D+00 -0.107511D+00 -0.119622D+00 zy -0.174899D+01 -0.259174D+00 -0.288370D+00 zz 0.645846D+02 0.957045D+01 0.106486D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\21-Oct-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H9Cl isobutylchloride\\0,1\C,-0.0377014001,0.0210812754,-0.0051 99091\C,0.02308406,-0.001941956,1.532231214\H,1.0564741168,-0.02191344 97,1.8978009659\H,-0.4705071734,0.8789737005,1.9623207734\H,-0.4873779 798,-0.8894567231,1.9220980897\C,-1.4867278567,-0.0140766396,-0.505411 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TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 6 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:28:41 2020.