Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385041/Gau-149405.inp" -scrdir="/scratch/webmo-1704971/385041/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 149406. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------- C3H5OCl propionyl chloride -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 Cl 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54 B2 1.54 B3 1.17 B4 1.76 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 0. D2 180. D3 120. D4 -120. D5 180. D6 -60. D7 60. 6 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(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(2,7) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.17 estimate D2E/DX2 ! ! R9 R(3,5) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(8,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -120.0 estimate D2E/DX2 ! ! D13 D(6,2,3,5) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,4) 120.0 estimate D2E/DX2 ! ! D15 D(7,2,3,5) -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= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 2.341219 0.000000 1.293032 5 17 0 1.773530 0.000000 3.783701 6 1 0 -0.513831 0.889981 1.903333 7 1 0 -0.513831 -0.889981 1.903333 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 2.674554 2.354209 1.170000 0.000000 5 Cl 4.178732 2.860000 1.760000 2.554545 0.000000 6 H 2.163046 1.090000 2.163046 3.052187 3.091903 7 H 2.163046 1.090000 2.163046 3.052187 3.091903 8 H 1.090000 2.163046 3.462461 3.754052 5.004454 9 H 1.090000 2.163046 2.740870 2.622015 4.424568 10 H 1.090000 2.163046 2.740870 2.622015 4.424568 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.488748 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094887 -1.117666 -0.000000 2 6 0 -0.555545 -1.162671 0.000000 3 6 0 0.000000 0.273633 -0.000000 4 8 0 -0.733988 1.184766 -0.000000 5 17 0 1.739027 0.544532 0.000000 6 1 0 -0.207383 -1.686900 0.889981 7 1 0 -0.207383 -1.686900 -0.889981 8 1 0 -2.488097 -2.134271 0.000000 9 1 0 -2.443049 -0.593437 0.889981 10 1 0 -2.443049 -0.593437 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0655320 2.3001536 1.9176698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.2156882512 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 4.07D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.850633469 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0027 ********************************************************************** 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') 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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (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 -- -101.56493 -19.15313 -10.32277 -10.20954 -10.17775 Alpha occ. eigenvalues -- -9.48014 -7.24383 -7.23588 -7.23452 -1.11204 Alpha occ. eigenvalues -- -0.86656 -0.79836 -0.66859 -0.55837 -0.51417 Alpha occ. eigenvalues -- -0.49941 -0.47836 -0.43166 -0.40574 -0.38601 Alpha occ. eigenvalues -- -0.37829 -0.33693 -0.33173 -0.30118 Alpha virt. eigenvalues -- -0.04357 -0.00487 0.00794 0.02225 0.03478 Alpha virt. eigenvalues -- 0.03574 0.05575 0.07081 0.07201 0.07676 Alpha virt. eigenvalues -- 0.08034 0.10420 0.10858 0.11160 0.12275 Alpha virt. eigenvalues -- 0.14086 0.15580 0.16120 0.18074 0.18959 Alpha virt. eigenvalues -- 0.19875 0.20943 0.22549 0.24238 0.26246 Alpha virt. eigenvalues -- 0.26561 0.27764 0.30349 0.32559 0.36059 Alpha virt. eigenvalues -- 0.37371 0.40451 0.41122 0.41381 0.43392 Alpha virt. eigenvalues -- 0.46477 0.46847 0.47321 0.48194 0.48385 Alpha virt. eigenvalues -- 0.50139 0.53313 0.56150 0.58992 0.59095 Alpha virt. eigenvalues -- 0.61008 0.61924 0.64442 0.68415 0.69094 Alpha virt. eigenvalues -- 0.69398 0.73929 0.76695 0.77469 0.81041 Alpha virt. eigenvalues -- 0.85138 0.85486 0.88332 0.95843 1.01262 Alpha virt. eigenvalues -- 1.04308 1.07315 1.08036 1.13588 1.15609 Alpha virt. eigenvalues -- 1.16188 1.18414 1.19029 1.22235 1.25401 Alpha virt. eigenvalues -- 1.27260 1.30626 1.44123 1.44624 1.51230 Alpha virt. eigenvalues -- 1.59804 1.62957 1.69960 1.72010 1.76780 Alpha virt. eigenvalues -- 1.77973 1.91436 1.94309 1.95826 2.10051 Alpha virt. eigenvalues -- 2.14840 2.18246 2.22361 2.23009 2.27607 Alpha virt. eigenvalues -- 2.28449 2.32891 2.34802 2.36523 2.37096 Alpha virt. eigenvalues -- 2.38098 2.40702 2.43833 2.47919 2.49140 Alpha virt. eigenvalues -- 2.53710 2.61524 2.64688 2.67642 2.70595 Alpha virt. eigenvalues -- 2.71719 2.79238 2.84190 2.87891 2.96759 Alpha virt. eigenvalues -- 3.22468 3.22898 3.24657 3.26892 3.29182 Alpha virt. eigenvalues -- 3.35880 3.37201 3.38394 3.40294 3.46376 Alpha virt. eigenvalues -- 3.46388 3.49276 3.54311 3.59505 3.61376 Alpha virt. eigenvalues -- 3.77238 3.87124 4.18735 4.20452 4.24093 Alpha virt. eigenvalues -- 4.29484 4.44598 5.03926 5.23216 5.97386 Alpha virt. eigenvalues -- 6.78030 6.84549 6.99857 7.17547 7.19272 Alpha virt. eigenvalues -- 9.80915 23.86267 23.95570 24.02099 25.84696 Alpha virt. eigenvalues -- 26.02688 27.10978 49.96807 215.80588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272281 -0.007486 0.051423 -0.033910 -0.017073 -0.044050 2 C -0.007486 5.340549 0.224108 -0.066600 -0.046988 0.415587 3 C 0.051423 0.224108 5.009674 0.402171 0.277725 -0.032899 4 O -0.033910 -0.066600 0.402171 8.078903 -0.082032 -0.000916 5 Cl -0.017073 -0.046988 0.277725 -0.082032 16.741656 0.005365 6 H -0.044050 0.415587 -0.032899 -0.000916 0.005365 0.557253 7 H -0.044050 0.415587 -0.032899 -0.000916 0.005365 -0.031892 8 H 0.391248 -0.034186 0.017379 0.001833 -0.000264 -0.004253 9 H 0.428828 -0.047212 -0.005073 -0.003213 0.000562 -0.005780 10 H 0.428828 -0.047212 -0.005073 -0.003213 0.000562 0.006930 7 8 9 10 1 C -0.044050 0.391248 0.428828 0.428828 2 C 0.415587 -0.034186 -0.047212 -0.047212 3 C -0.032899 0.017379 -0.005073 -0.005073 4 O -0.000916 0.001833 -0.003213 -0.003213 5 Cl 0.005365 -0.000264 0.000562 0.000562 6 H -0.031892 -0.004253 -0.005780 0.006930 7 H 0.557253 -0.004253 0.006930 -0.005780 8 H -0.004253 0.568035 -0.027966 -0.027966 9 H 0.006930 -0.027966 0.546255 -0.026329 10 H -0.005780 -0.027966 -0.026329 0.546255 Mulliken charges: 1 1 C -0.426040 2 C -0.146147 3 C 0.093465 4 O -0.292104 5 Cl 0.115121 6 H 0.134657 7 H 0.134657 8 H 0.120394 9 H 0.132998 10 H 0.132998 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039648 2 C 0.123167 3 C 0.093465 4 O -0.292104 5 Cl 0.115121 Electronic spatial extent (au): = 614.4561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5365 Y= -2.5406 Z= 0.0000 Tot= 2.5966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2702 YY= -38.6020 ZZ= -36.0163 XY= 2.0737 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6407 YY= -0.9725 ZZ= 1.6132 XY= 2.0737 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8246 YYY= -0.8254 ZZZ= 0.0000 XYY= 1.5592 XXY= 1.2262 XXZ= 0.0000 XZZ= 0.0407 YZZ= 1.2552 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.4606 YYYY= -241.8924 ZZZZ= -51.7896 XXXY= -82.1876 XXXZ= -0.0000 YYYX= -82.6939 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -126.4349 XXZZ= -94.6474 YYZZ= -47.5484 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.6299 N-N= 2.142156882512D+02 E-N=-1.972118489882D+03 KE= 6.510870307812D+02 Symmetry A' KE= 5.975357727868D+02 Symmetry A" KE= 5.355125799440D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327779 -0.000000000 0.009663351 2 6 0.007054832 0.000000000 -0.001605137 3 6 -0.033380907 0.000000000 -0.015821800 4 8 0.034549356 -0.000000000 -0.014692205 5 17 -0.004960914 -0.000000000 0.017194397 6 1 -0.001214898 -0.001244094 0.006348798 7 1 -0.001214898 0.001244094 0.006348798 8 1 -0.000390062 0.000000000 -0.000814428 9 1 -0.000385145 -0.001933323 -0.003310886 10 1 -0.000385145 0.001933323 -0.003310886 ------------------------------------------------------------------- Cartesian Forces: Max 0.034549356 RMS 0.010578909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035808324 RMS 0.009085776 Search for a local minimum. Step number 1 out of a maximum of 49 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 0.04356 0.05410 Eigenvalues --- 0.05720 0.05720 0.08669 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.29539 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 1.21467 RFO step: Lambda=-9.43402731D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07852286 RMS(Int)= 0.00345483 Iteration 2 RMS(Cart)= 0.00473412 RMS(Int)= 0.00056775 Iteration 3 RMS(Cart)= 0.00001689 RMS(Int)= 0.00056767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056767 ClnCor: largest displacement from symmetrization is 7.89D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00223 0.00000 -0.00756 -0.00756 2.90262 R2 2.05980 0.00064 0.00000 0.00179 0.00179 2.06159 R3 2.05980 -0.00066 0.00000 -0.00184 -0.00184 2.05796 R4 2.05980 -0.00066 0.00000 -0.00184 -0.00184 2.05796 R5 2.91018 -0.00801 0.00000 -0.02720 -0.02720 2.88298 R6 2.05980 0.00167 0.00000 0.00468 0.00468 2.06448 R7 2.05980 0.00167 0.00000 0.00468 0.00468 2.06448 R8 2.21098 0.03581 0.00000 0.02925 0.02925 2.24023 R9 3.32592 0.01600 0.00000 0.05248 0.05248 3.37840 A1 1.91063 -0.00075 0.00000 -0.00552 -0.00548 1.90515 A2 1.91063 0.00456 0.00000 0.02745 0.02722 1.93786 A3 1.91063 0.00456 0.00000 0.02745 0.02722 1.93786 A4 1.91063 -0.00206 0.00000 -0.01326 -0.01323 1.89740 A5 1.91063 -0.00206 0.00000 -0.01326 -0.01323 1.89740 A6 1.91063 -0.00425 0.00000 -0.02286 -0.02333 1.88731 A7 1.91063 0.00878 0.00000 0.04954 0.04902 1.95966 A8 1.91063 0.00145 0.00000 0.02957 0.02986 1.94049 A9 1.91063 0.00145 0.00000 0.02957 0.02986 1.94049 A10 1.91063 -0.00479 0.00000 -0.03068 -0.03219 1.87845 A11 1.91063 -0.00479 0.00000 -0.03068 -0.03219 1.87845 A12 1.91063 -0.00211 0.00000 -0.04732 -0.04867 1.86196 A13 2.09440 0.02552 0.00000 0.09837 0.09837 2.19277 A14 2.09440 -0.02609 0.00000 -0.10058 -0.10058 1.99382 A15 2.09440 0.00057 0.00000 0.00221 0.00221 2.09660 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00040 0.00000 0.01087 0.01128 -1.03592 D3 1.04720 -0.00040 0.00000 -0.01087 -0.01128 1.03592 D4 -1.04720 -0.00019 0.00000 -0.00281 -0.00294 -1.05014 D5 1.04720 0.00022 0.00000 0.00806 0.00833 1.05553 D6 3.14159 -0.00059 0.00000 -0.01368 -0.01422 3.12737 D7 1.04720 0.00019 0.00000 0.00281 0.00294 1.05014 D8 3.14159 0.00059 0.00000 0.01368 0.01422 -3.12737 D9 -1.04720 -0.00022 0.00000 -0.00806 -0.00833 -1.05553 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.09440 -0.00422 0.00000 -0.04776 -0.04672 -2.14112 D13 1.04720 -0.00422 0.00000 -0.04776 -0.04672 1.00047 D14 2.09440 0.00422 0.00000 0.04776 0.04672 2.14112 D15 -1.04720 0.00422 0.00000 0.04776 0.04672 -1.00047 Item Value Threshold Converged? Maximum Force 0.035808 0.000450 NO RMS Force 0.009086 0.000300 NO Maximum Displacement 0.274905 0.001800 NO RMS Displacement 0.081182 0.001200 NO Predicted change in Energy=-4.904510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024638 0.000000 -0.016121 2 6 0 0.046834 0.000000 1.518214 3 6 0 1.483926 -0.000000 2.030306 4 8 0 2.457962 -0.000000 1.354572 5 17 0 1.628056 -0.000000 3.812259 6 1 0 -0.453485 0.876391 1.936692 7 1 0 -0.453485 -0.876391 1.936692 8 1 0 -1.070713 0.000000 -0.325784 9 1 0 0.462278 0.881794 -0.430048 10 1 0 0.462278 -0.881794 -0.430048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535998 0.000000 3 C 2.542366 1.525605 0.000000 4 O 2.835859 2.416675 1.185480 0.000000 5 Cl 4.169879 2.786200 1.787773 2.594026 0.000000 6 H 2.182991 1.092476 2.128470 3.095714 2.935750 7 H 2.182991 1.092476 2.128470 3.095714 2.935750 8 H 1.090947 2.156209 3.475246 3.908342 4.940319 9 H 1.089028 2.178503 2.806184 2.818720 4.487067 10 H 1.089028 2.178503 2.806184 2.818720 4.487067 6 7 8 9 10 6 H 0.000000 7 H 1.752783 0.000000 8 H 2.503563 2.503563 0.000000 9 H 2.537736 3.087279 1.771578 0.000000 10 H 3.087279 2.537736 1.771578 1.763587 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224181 -0.897383 0.000000 2 6 0 -0.693473 -1.024747 0.000000 3 6 0 0.000000 0.334138 -0.000000 4 8 0 -0.544224 1.387315 -0.000000 5 17 0 1.785639 0.246831 -0.000000 6 1 0 -0.343144 -1.574939 0.876391 7 1 0 -0.343144 -1.574939 -0.876391 8 1 0 -2.666403 -1.894682 0.000000 9 1 0 -2.571730 -0.361069 0.881794 10 1 0 -2.571730 -0.361069 -0.881794 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0960712 2.3325132 1.8999466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 212.7026654450 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 4.04D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997626 0.000000 0.000000 0.068860 Ang= 7.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.856417460 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509854 -0.000000000 0.006484577 2 6 0.007269610 0.000000000 -0.002425020 3 6 -0.004837747 0.000000000 -0.018005805 4 8 -0.000481842 -0.000000000 0.002478279 5 17 -0.001481622 -0.000000000 0.009932338 6 1 -0.000203629 -0.000264314 0.001759363 7 1 -0.000203629 0.000264314 0.001759363 8 1 0.000015050 0.000000000 -0.000761070 9 1 0.000216832 0.000342383 -0.000611012 10 1 0.000216832 -0.000342383 -0.000611012 ------------------------------------------------------------------- Cartesian Forces: Max 0.018005805 RMS 0.004335662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009781165 RMS 0.002629863 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.78D-03 DEPred=-4.90D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3526D-01 Trust test= 1.18D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03940 0.05154 Eigenvalues --- 0.05460 0.05637 0.08803 0.12755 0.15774 Eigenvalues --- 0.16000 0.16126 0.19027 0.22148 0.25049 Eigenvalues --- 0.28495 0.29059 0.29766 0.34799 0.34813 Eigenvalues --- 0.34813 0.34813 0.34869 1.27615 RFO step: Lambda=-8.22684273D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.35235. Iteration 1 RMS(Cart)= 0.02944944 RMS(Int)= 0.00059926 Iteration 2 RMS(Cart)= 0.00077825 RMS(Int)= 0.00029656 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029656 ClnCor: largest displacement from symmetrization is 4.66D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90262 -0.00449 -0.00266 -0.01925 -0.02192 2.88070 R2 2.06159 0.00020 0.00063 0.00031 0.00094 2.06253 R3 2.05796 0.00061 -0.00065 0.00283 0.00219 2.06015 R4 2.05796 0.00061 -0.00065 0.00283 0.00219 2.06015 R5 2.88298 -0.00829 -0.00958 -0.03204 -0.04163 2.84135 R6 2.06448 0.00056 0.00165 0.00092 0.00257 2.06705 R7 2.06448 0.00056 0.00165 0.00092 0.00257 2.06705 R8 2.24023 -0.00181 0.01031 -0.00981 0.00050 2.24073 R9 3.37840 0.00978 0.01849 0.03089 0.04939 3.42779 A1 1.90515 0.00091 -0.00193 0.00988 0.00793 1.91308 A2 1.93786 0.00032 0.00959 -0.00467 0.00483 1.94268 A3 1.93786 0.00032 0.00959 -0.00467 0.00483 1.94268 A4 1.89740 -0.00058 -0.00466 -0.00074 -0.00541 1.89200 A5 1.89740 -0.00058 -0.00466 -0.00074 -0.00541 1.89200 A6 1.88731 -0.00044 -0.00822 0.00094 -0.00744 1.87987 A7 1.95966 0.00096 0.01727 -0.00310 0.01391 1.97357 A8 1.94049 0.00081 0.01052 0.00724 0.01790 1.95839 A9 1.94049 0.00081 0.01052 0.00724 0.01790 1.95839 A10 1.87845 -0.00100 -0.01134 -0.00312 -0.01521 1.86324 A11 1.87845 -0.00100 -0.01134 -0.00312 -0.01521 1.86324 A12 1.86196 -0.00078 -0.01715 -0.00587 -0.02381 1.83815 A13 2.19277 0.00520 0.03466 0.00237 0.03704 2.22980 A14 1.99382 -0.00645 -0.03544 -0.00854 -0.04398 1.94984 A15 2.09660 0.00125 0.00078 0.00616 0.00694 2.10355 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03592 -0.00004 0.00397 -0.00105 0.00311 -1.03281 D3 1.03592 0.00004 -0.00397 0.00105 -0.00311 1.03281 D4 -1.05014 0.00007 -0.00104 0.00253 0.00146 -1.04869 D5 1.05553 0.00002 0.00294 0.00148 0.00457 1.06010 D6 3.12737 0.00011 -0.00501 0.00358 -0.00166 3.12571 D7 1.05014 -0.00007 0.00104 -0.00253 -0.00146 1.04869 D8 -3.12737 -0.00011 0.00501 -0.00358 0.00166 -3.12571 D9 -1.05553 -0.00002 -0.00294 -0.00148 -0.00457 -1.06010 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.14112 -0.00095 -0.01646 -0.00495 -0.02084 -2.16196 D13 1.00047 -0.00095 -0.01646 -0.00495 -0.02084 0.97963 D14 2.14112 0.00095 0.01646 0.00495 0.02084 2.16196 D15 -1.00047 0.00095 0.01646 0.00495 0.02084 -0.97963 Item Value Threshold Converged? Maximum Force 0.009781 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.126206 0.001800 NO RMS Displacement 0.029958 0.001200 NO Predicted change in Energy=-7.541254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030803 0.000000 -0.014145 2 6 0 0.068055 0.000000 1.507046 3 6 0 1.486621 -0.000000 2.005456 4 8 0 2.482387 -0.000000 1.361685 5 17 0 1.561271 -0.000000 3.817825 6 1 0 -0.422959 0.869645 1.953253 7 1 0 -0.422959 -0.869645 1.953253 8 1 0 -1.080525 0.000000 -0.313031 9 1 0 0.448963 0.880344 -0.442305 10 1 0 0.448963 -0.880344 -0.442305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524400 0.000000 3 C 2.526136 1.503576 0.000000 4 O 2.865141 2.418704 1.185745 0.000000 5 Cl 4.149542 2.751253 1.813906 2.623181 0.000000 6 H 2.186487 1.093836 2.098929 3.089866 2.858335 7 H 2.186487 1.093836 2.098929 3.089866 2.858335 8 H 1.091443 2.152189 3.459136 3.936879 4.903372 9 H 1.090185 2.172572 2.800585 2.857307 4.490095 10 H 1.090185 2.172572 2.800585 2.857307 4.490095 6 7 8 9 10 6 H 0.000000 7 H 1.739290 0.000000 8 H 2.514900 2.514900 0.000000 9 H 2.549326 3.092153 1.769478 0.000000 10 H 3.092153 2.549326 1.769478 1.760689 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269487 -0.752120 0.000000 2 6 0 -0.756941 -0.941856 0.000000 3 6 0 -0.000000 0.357291 0.000000 4 8 0 -0.444473 1.456580 0.000000 5 17 0 1.793937 0.088881 0.000000 6 1 0 -0.411317 -1.508194 0.869645 7 1 0 -0.411317 -1.508194 -0.869645 8 1 0 -2.760937 -1.726659 0.000000 9 1 0 -2.599508 -0.200230 0.880344 10 1 0 -2.599508 -0.200230 -0.880344 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8118660 2.3592499 1.9042827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 212.6641837340 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 3.85D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999308 -0.000000 0.000000 0.037193 Ang= 4.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.857252437 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004039 -0.000000000 -0.000036479 2 6 0.000316040 -0.000000000 0.000277710 3 6 0.005523786 0.000000000 -0.008973609 4 8 -0.005429036 -0.000000000 0.004912997 5 17 0.001349989 -0.000000000 0.004967200 6 1 -0.000473856 0.000143911 -0.000445457 7 1 -0.000473856 -0.000143911 -0.000445457 8 1 0.000186063 -0.000000000 -0.000349625 9 1 0.000002454 0.000201821 0.000046361 10 1 0.000002454 -0.000201821 0.000046361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973609 RMS 0.002539434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007226188 RMS 0.001522624 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.35D-04 DEPred=-7.54D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2761D-01 Trust test= 1.11D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03801 0.04808 Eigenvalues --- 0.05411 0.05563 0.09024 0.12869 0.14636 Eigenvalues --- 0.16000 0.16178 0.17071 0.22154 0.25631 Eigenvalues --- 0.28482 0.29457 0.31961 0.34795 0.34813 Eigenvalues --- 0.34813 0.34817 0.34867 1.33992 RFO step: Lambda=-1.88735690D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.03526. Iteration 1 RMS(Cart)= 0.00591454 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88070 0.00034 -0.00077 0.00015 -0.00062 2.88008 R2 2.06253 -0.00008 0.00003 -0.00015 -0.00012 2.06241 R3 2.06015 0.00015 0.00008 0.00046 0.00053 2.06068 R4 2.06015 0.00015 0.00008 0.00046 0.00053 2.06068 R5 2.84135 0.00166 -0.00147 0.00351 0.00204 2.84339 R6 2.06705 0.00015 0.00009 0.00066 0.00075 2.06780 R7 2.06705 0.00015 0.00009 0.00066 0.00075 2.06780 R8 2.24073 -0.00723 0.00002 -0.00520 -0.00518 2.23555 R9 3.42779 0.00502 0.00174 0.02064 0.02238 3.45016 A1 1.91308 0.00061 0.00028 0.00421 0.00448 1.91756 A2 1.94268 -0.00022 0.00017 -0.00050 -0.00033 1.94236 A3 1.94268 -0.00022 0.00017 -0.00050 -0.00033 1.94236 A4 1.89200 -0.00018 -0.00019 -0.00154 -0.00173 1.89027 A5 1.89200 -0.00018 -0.00019 -0.00154 -0.00173 1.89027 A6 1.87987 0.00018 -0.00026 -0.00029 -0.00056 1.87931 A7 1.97357 0.00034 0.00049 0.00425 0.00473 1.97830 A8 1.95839 -0.00053 0.00063 -0.00355 -0.00293 1.95546 A9 1.95839 -0.00053 0.00063 -0.00355 -0.00293 1.95546 A10 1.86324 0.00030 -0.00054 0.00291 0.00237 1.86561 A11 1.86324 0.00030 -0.00054 0.00291 0.00237 1.86561 A12 1.83815 0.00017 -0.00084 -0.00291 -0.00377 1.83438 A13 2.22980 0.00045 0.00131 0.00611 0.00742 2.23722 A14 1.94984 0.00174 -0.00155 0.00242 0.00086 1.95070 A15 2.10355 -0.00219 0.00024 -0.00853 -0.00828 2.09526 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03281 0.00025 0.00011 0.00429 0.00439 -1.02842 D3 1.03281 -0.00025 -0.00011 -0.00429 -0.00439 1.02842 D4 -1.04869 0.00003 0.00005 0.00052 0.00058 -1.04811 D5 1.06010 0.00028 0.00016 0.00481 0.00497 1.06507 D6 3.12571 -0.00022 -0.00006 -0.00376 -0.00382 3.12190 D7 1.04869 -0.00003 -0.00005 -0.00052 -0.00058 1.04811 D8 -3.12571 0.00022 0.00006 0.00376 0.00382 -3.12190 D9 -1.06010 -0.00028 -0.00016 -0.00481 -0.00497 -1.06507 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.16196 0.00023 -0.00073 -0.00035 -0.00108 -2.16304 D13 0.97963 0.00023 -0.00073 -0.00035 -0.00108 0.97855 D14 2.16196 -0.00023 0.00073 0.00035 0.00108 2.16304 D15 -0.97963 -0.00023 0.00073 0.00035 0.00108 -0.97855 Item Value Threshold Converged? Maximum Force 0.007226 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.020485 0.001800 NO RMS Displacement 0.005908 0.001200 NO Predicted change in Energy=-9.549908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034243 0.000000 -0.015753 2 6 0 0.070714 0.000000 1.504701 3 6 0 1.489943 0.000000 2.004477 4 8 0 2.488597 0.000000 1.370292 5 17 0 1.565363 0.000000 3.828666 6 1 0 -0.423309 0.868706 1.950385 7 1 0 -0.423309 -0.868706 1.950385 8 1 0 -1.083766 0.000000 -0.315103 9 1 0 0.444512 0.880393 -0.445659 10 1 0 0.444512 -0.880393 -0.445659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524072 0.000000 3 C 2.530706 1.504655 0.000000 4 O 2.878514 2.421616 1.183004 0.000000 5 Cl 4.163928 2.763112 1.825747 2.626016 0.000000 6 H 2.184427 1.094232 2.101930 3.093599 2.870087 7 H 2.184427 1.094232 2.101930 3.093599 2.870087 8 H 1.091380 2.155113 3.464741 3.949979 4.918202 9 H 1.090467 2.172262 2.805563 2.872465 4.505691 10 H 1.090467 2.172262 2.805563 2.872465 4.505691 6 7 8 9 10 6 H 0.000000 7 H 1.737412 0.000000 8 H 2.514616 2.514616 0.000000 9 H 2.548388 3.090872 1.768551 0.000000 10 H 3.090872 2.548388 1.768551 1.760787 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286968 -0.724521 -0.000000 2 6 0 -0.776750 -0.929554 -0.000000 3 6 0 -0.000000 0.359107 0.000000 4 8 0 -0.418875 1.465472 0.000000 5 17 0 1.801683 0.063658 0.000000 6 1 0 -0.440310 -1.503576 0.868706 7 1 0 -0.440310 -1.503576 -0.868706 8 1 0 -2.792596 -1.691708 -0.000000 9 1 0 -2.611048 -0.168645 0.880393 10 1 0 -2.611048 -0.168645 -0.880393 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7965770 2.3425203 1.8926174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 212.2094067598 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 3.89D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 -0.000000 -0.000000 0.007307 Ang= 0.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.857383861 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241721 -0.000000000 -0.000724617 2 6 -0.000691359 0.000000000 0.001113385 3 6 0.003413509 0.000000000 -0.004860555 4 8 -0.003625484 -0.000000000 0.002421195 5 17 0.000381492 0.000000000 0.002366005 6 1 0.000109694 0.000091858 -0.000296565 7 1 0.000109694 -0.000091858 -0.000296565 8 1 0.000068852 -0.000000000 0.000166588 9 1 -0.000004060 0.000093685 0.000055565 10 1 -0.000004060 -0.000093685 0.000055565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860555 RMS 0.001444542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004358024 RMS 0.000819989 Search for a local minimum. Step number 4 out of a maximum of 49 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 4 DE= -1.31D-04 DEPred=-9.55D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 8.4853D-01 8.8601D-02 Trust test= 1.38D+00 RLast= 2.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03766 0.05223 Eigenvalues --- 0.05449 0.05535 0.09023 0.11404 0.12903 Eigenvalues --- 0.16000 0.16192 0.16412 0.22259 0.25752 Eigenvalues --- 0.26279 0.29069 0.31816 0.34811 0.34813 Eigenvalues --- 0.34813 0.34868 0.34956 1.15814 RFO step: Lambda=-3.53877240D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.61461. Iteration 1 RMS(Cart)= 0.00279142 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88008 0.00042 -0.00038 0.00171 0.00133 2.88141 R2 2.06241 -0.00011 -0.00007 -0.00038 -0.00045 2.06195 R3 2.06068 0.00005 0.00033 0.00003 0.00036 2.06104 R4 2.06068 0.00005 0.00033 0.00003 0.00036 2.06104 R5 2.84339 0.00014 0.00125 -0.00225 -0.00100 2.84239 R6 2.06780 -0.00010 0.00046 -0.00055 -0.00009 2.06771 R7 2.06780 -0.00010 0.00046 -0.00055 -0.00009 2.06771 R8 2.23555 -0.00436 -0.00318 -0.00272 -0.00591 2.22965 R9 3.45016 0.00238 0.01375 0.00655 0.02030 3.47046 A1 1.91756 -0.00019 0.00276 -0.00414 -0.00138 1.91618 A2 1.94236 -0.00005 -0.00020 0.00080 0.00060 1.94296 A3 1.94236 -0.00005 -0.00020 0.00080 0.00060 1.94296 A4 1.89027 0.00010 -0.00106 0.00073 -0.00033 1.88994 A5 1.89027 0.00010 -0.00106 0.00073 -0.00033 1.88994 A6 1.87931 0.00011 -0.00034 0.00118 0.00083 1.88014 A7 1.97830 -0.00061 0.00291 -0.00574 -0.00283 1.97547 A8 1.95546 -0.00000 -0.00180 0.00128 -0.00053 1.95493 A9 1.95546 -0.00000 -0.00180 0.00128 -0.00053 1.95493 A10 1.86561 0.00028 0.00146 -0.00035 0.00111 1.86672 A11 1.86561 0.00028 0.00146 -0.00035 0.00111 1.86672 A12 1.83438 0.00012 -0.00232 0.00448 0.00215 1.83653 A13 2.23722 -0.00018 0.00456 -0.00019 0.00437 2.24159 A14 1.95070 0.00058 0.00053 -0.00104 -0.00051 1.95019 A15 2.09526 -0.00040 -0.00509 0.00123 -0.00386 2.09140 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02842 -0.00007 0.00270 -0.00371 -0.00101 -1.02943 D3 1.02842 0.00007 -0.00270 0.00371 0.00101 1.02943 D4 -1.04811 -0.00003 0.00035 -0.00129 -0.00094 -1.04905 D5 1.06507 -0.00010 0.00305 -0.00500 -0.00195 1.06312 D6 3.12190 0.00004 -0.00235 0.00242 0.00007 3.12197 D7 1.04811 0.00003 -0.00035 0.00129 0.00094 1.04905 D8 -3.12190 -0.00004 0.00235 -0.00242 -0.00007 -3.12197 D9 -1.06507 0.00010 -0.00305 0.00500 0.00195 -1.06312 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.16304 0.00019 -0.00066 0.00239 0.00173 -2.16131 D13 0.97855 0.00019 -0.00066 0.00239 0.00173 0.98028 D14 2.16304 -0.00019 0.00066 -0.00239 -0.00173 2.16131 D15 -0.97855 -0.00019 0.00066 -0.00239 -0.00173 -0.98028 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.013930 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy=-3.976490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034019 -0.000000 -0.016529 2 6 0 0.069957 -0.000000 1.504700 3 6 0 1.489761 0.000000 2.001242 4 8 0 2.487173 0.000000 1.370936 5 17 0 1.568644 0.000000 3.836037 6 1 0 -0.423618 0.869385 1.949441 7 1 0 -0.423618 -0.869385 1.949441 8 1 0 -1.083521 -0.000000 -0.315074 9 1 0 0.444127 0.880815 -0.446731 10 1 0 0.444127 -0.880815 -0.446731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524778 0.000000 3 C 2.528498 1.504126 0.000000 4 O 2.877753 2.420914 1.179880 0.000000 5 Cl 4.172624 2.771497 1.836491 2.630669 0.000000 6 H 2.184640 1.094185 2.102268 3.092442 2.878226 7 H 2.184640 1.094185 2.102268 3.092442 2.878226 8 H 1.091139 2.154551 3.462239 3.948732 4.926023 9 H 1.090657 2.173458 2.803882 2.872940 4.514695 10 H 1.090657 2.173458 2.803882 2.872940 4.514695 6 7 8 9 10 6 H 0.000000 7 H 1.738769 0.000000 8 H 2.513827 2.513827 0.000000 9 H 2.548480 3.091572 1.768298 0.000000 10 H 3.091572 2.548480 1.768298 1.761629 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300679 -0.689631 0.000000 2 6 0 -0.793208 -0.918712 0.000000 3 6 0 -0.000000 0.359262 -0.000000 4 8 0 -0.398500 1.469809 -0.000000 5 17 0 1.808092 0.037548 -0.000000 6 1 0 -0.466352 -1.497137 0.869385 7 1 0 -0.466352 -1.497137 -0.869385 8 1 0 -2.820153 -1.649179 0.000000 9 1 0 -2.616697 -0.129426 0.880815 10 1 0 -2.616697 -0.129426 -0.880815 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8054634 2.3316545 1.8859807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9412790876 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 3.90D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.000000 -0.000000 0.007449 Ang= 0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.857428384 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174841 0.000000000 -0.000607107 2 6 -0.000583102 0.000000000 0.000680696 3 6 0.000788353 0.000000000 -0.000514100 4 8 -0.000529842 0.000000000 0.000185238 5 17 -0.000069602 0.000000000 0.000247225 6 1 0.000158821 -0.000018908 -0.000172840 7 1 0.000158821 0.000018908 -0.000172840 8 1 -0.000077297 0.000000000 0.000058895 9 1 -0.000010496 -0.000034687 0.000147416 10 1 -0.000010496 0.000034687 0.000147416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788353 RMS 0.000296409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546524 RMS 0.000139413 Search for a local minimum. Step number 5 out of a maximum of 49 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= -4.45D-05 DEPred=-3.98D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8877D-02 Trust test= 1.12D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03787 0.05151 Eigenvalues --- 0.05430 0.05544 0.08970 0.10541 0.12884 Eigenvalues --- 0.15946 0.16000 0.16482 0.21399 0.25116 Eigenvalues --- 0.26695 0.29480 0.32473 0.34813 0.34813 Eigenvalues --- 0.34826 0.34939 0.35150 1.11447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.61471244D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14547 -0.14547 Iteration 1 RMS(Cart)= 0.00097412 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 3.57D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88141 0.00025 0.00019 0.00086 0.00106 2.88247 R2 2.06195 0.00006 -0.00007 0.00023 0.00016 2.06212 R3 2.06104 -0.00009 0.00005 -0.00032 -0.00027 2.06077 R4 2.06104 -0.00009 0.00005 -0.00032 -0.00027 2.06077 R5 2.84239 0.00015 -0.00015 0.00089 0.00074 2.84313 R6 2.06771 -0.00016 -0.00001 -0.00046 -0.00047 2.06723 R7 2.06771 -0.00016 -0.00001 -0.00046 -0.00047 2.06723 R8 2.22965 -0.00055 -0.00086 0.00002 -0.00084 2.22881 R9 3.47046 0.00024 0.00295 -0.00065 0.00230 3.47277 A1 1.91618 -0.00006 -0.00020 -0.00007 -0.00027 1.91591 A2 1.94296 -0.00013 0.00009 -0.00096 -0.00087 1.94208 A3 1.94296 -0.00013 0.00009 -0.00096 -0.00087 1.94208 A4 1.88994 0.00010 -0.00005 0.00072 0.00067 1.89060 A5 1.88994 0.00010 -0.00005 0.00072 0.00067 1.89060 A6 1.88014 0.00013 0.00012 0.00066 0.00078 1.88092 A7 1.97547 -0.00023 -0.00041 -0.00119 -0.00161 1.97386 A8 1.95493 0.00001 -0.00008 -0.00033 -0.00041 1.95451 A9 1.95493 0.00001 -0.00008 -0.00033 -0.00041 1.95451 A10 1.86672 0.00008 0.00016 0.00011 0.00027 1.86699 A11 1.86672 0.00008 0.00016 0.00011 0.00027 1.86699 A12 1.83653 0.00008 0.00031 0.00189 0.00220 1.83874 A13 2.24159 -0.00010 0.00064 -0.00062 0.00001 2.24160 A14 1.95019 -0.00009 -0.00007 -0.00031 -0.00038 1.94981 A15 2.09140 0.00019 -0.00056 0.00093 0.00037 2.09177 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.02943 -0.00006 -0.00015 -0.00098 -0.00112 -1.03055 D3 1.02943 0.00006 0.00015 0.00098 0.00112 1.03055 D4 -1.04905 0.00001 -0.00014 0.00023 0.00010 -1.04895 D5 1.06312 -0.00005 -0.00028 -0.00074 -0.00103 1.06209 D6 3.12197 0.00006 0.00001 0.00121 0.00122 3.12319 D7 1.04905 -0.00001 0.00014 -0.00023 -0.00010 1.04895 D8 -3.12197 -0.00006 -0.00001 -0.00121 -0.00122 -3.12319 D9 -1.06312 0.00005 0.00028 0.00074 0.00103 -1.06209 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -2.16131 0.00008 0.00025 0.00113 0.00138 -2.15993 D13 0.98028 0.00008 0.00025 0.00113 0.00138 0.98166 D14 2.16131 -0.00008 -0.00025 -0.00113 -0.00138 2.15993 D15 -0.98028 -0.00008 -0.00025 -0.00113 -0.00138 -0.98166 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.807120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033896 0.000000 -0.016635 2 6 0 0.069043 0.000000 1.505225 3 6 0 1.489662 -0.000000 2.000619 4 8 0 2.486137 -0.000000 1.369667 5 17 0 1.569550 0.000000 3.836590 6 1 0 -0.423874 0.869916 1.949037 7 1 0 -0.423874 -0.869916 1.949037 8 1 0 -1.083352 0.000000 -0.315658 9 1 0 0.444808 0.880952 -0.445575 10 1 0 0.444808 -0.880952 -0.445575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525338 0.000000 3 C 2.527953 1.504518 0.000000 4 O 2.876178 2.420892 1.179434 0.000000 5 Cl 4.173534 2.772505 1.837708 2.631700 0.000000 6 H 2.184652 1.093933 2.102625 3.092020 2.879818 7 H 2.184652 1.093933 2.102625 3.092020 2.879818 8 H 1.091225 2.154908 3.462014 3.947350 4.927379 9 H 1.090515 2.173223 2.802082 2.870227 4.514207 10 H 1.090515 2.173223 2.802082 2.870227 4.514207 6 7 8 9 10 6 H 0.000000 7 H 1.739833 0.000000 8 H 2.514063 2.514063 0.000000 9 H 2.547332 3.091006 1.768679 0.000000 10 H 3.091006 2.547332 1.768679 1.761903 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301935 -0.685577 0.000000 2 6 0 -0.794472 -0.918410 -0.000000 3 6 0 0.000000 0.359240 0.000000 4 8 0 -0.397419 1.469700 0.000000 5 17 0 1.808901 0.035128 -0.000000 6 1 0 -0.469377 -1.496553 0.869916 7 1 0 -0.469377 -1.496553 -0.869916 8 1 0 -2.823521 -1.644075 -0.000000 9 1 0 -2.615631 -0.124558 0.880952 10 1 0 -2.615631 -0.124558 -0.880952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8075517 2.3305144 1.8853636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9107637119 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 3.91D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000716 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.857430546 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041432 -0.000000000 -0.000201804 2 6 -0.000188041 -0.000000000 0.000231984 3 6 0.000093000 0.000000000 -0.000027169 4 8 -0.000006224 0.000000000 -0.000022920 5 17 -0.000051400 0.000000000 -0.000011418 6 1 0.000057922 -0.000008233 -0.000031323 7 1 0.000057922 0.000008233 -0.000031323 8 1 0.000002184 0.000000000 0.000028803 9 1 -0.000003398 -0.000006580 0.000032585 10 1 -0.000003398 0.000006580 0.000032585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231984 RMS 0.000072161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104694 RMS 0.000033881 Search for a local minimum. Step number 6 out of a maximum of 49 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= -2.16D-06 DEPred=-1.81D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 8.4853D-01 1.7703D-02 Trust test= 1.20D+00 RLast= 5.90D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03801 0.04525 Eigenvalues --- 0.05443 0.05549 0.08923 0.10592 0.12871 Eigenvalues --- 0.15214 0.16000 0.16486 0.21265 0.25035 Eigenvalues --- 0.26900 0.29292 0.33011 0.34617 0.34813 Eigenvalues --- 0.34813 0.34890 0.35057 1.14909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.92896513D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35413 -0.38070 0.02657 Iteration 1 RMS(Cart)= 0.00025574 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.40D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88247 0.00010 0.00034 0.00017 0.00051 2.88298 R2 2.06212 -0.00001 0.00007 -0.00010 -0.00003 2.06208 R3 2.06077 -0.00002 -0.00010 0.00003 -0.00007 2.06070 R4 2.06077 -0.00002 -0.00010 0.00003 -0.00007 2.06070 R5 2.84313 0.00001 0.00029 -0.00011 0.00017 2.84330 R6 2.06723 -0.00005 -0.00017 -0.00001 -0.00017 2.06706 R7 2.06723 -0.00005 -0.00017 -0.00001 -0.00017 2.06706 R8 2.22881 0.00001 -0.00014 0.00008 -0.00006 2.22874 R9 3.47277 -0.00001 0.00028 -0.00015 0.00012 3.47289 A1 1.91591 -0.00003 -0.00006 -0.00012 -0.00018 1.91573 A2 1.94208 -0.00003 -0.00033 0.00008 -0.00025 1.94184 A3 1.94208 -0.00003 -0.00033 0.00008 -0.00025 1.94184 A4 1.89060 0.00003 0.00025 -0.00003 0.00021 1.89082 A5 1.89060 0.00003 0.00025 -0.00003 0.00021 1.89082 A6 1.88092 0.00003 0.00025 0.00002 0.00027 1.88120 A7 1.97386 -0.00006 -0.00049 -0.00002 -0.00052 1.97335 A8 1.95451 0.00001 -0.00013 0.00016 0.00003 1.95454 A9 1.95451 0.00001 -0.00013 0.00016 0.00003 1.95454 A10 1.86699 0.00001 0.00007 -0.00018 -0.00011 1.86688 A11 1.86699 0.00001 0.00007 -0.00018 -0.00011 1.86688 A12 1.83874 0.00002 0.00072 0.00003 0.00075 1.83949 A13 2.24160 0.00002 -0.00011 0.00024 0.00013 2.24172 A14 1.94981 -0.00010 -0.00012 -0.00029 -0.00041 1.94940 A15 2.09177 0.00008 0.00023 0.00005 0.00028 2.09206 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.03055 -0.00002 -0.00037 -0.00013 -0.00050 -1.03105 D3 1.03055 0.00002 0.00037 0.00013 0.00050 1.03105 D4 -1.04895 -0.00000 0.00006 -0.00007 -0.00001 -1.04896 D5 1.06209 -0.00002 -0.00031 -0.00019 -0.00050 1.06159 D6 3.12319 0.00002 0.00043 0.00006 0.00049 3.12368 D7 1.04895 0.00000 -0.00006 0.00007 0.00001 1.04896 D8 -3.12319 -0.00002 -0.00043 -0.00006 -0.00049 -3.12368 D9 -1.06209 0.00002 0.00031 0.00019 0.00050 -1.06159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -2.15993 0.00001 0.00044 -0.00006 0.00038 -2.15955 D13 0.98166 0.00001 0.00044 -0.00006 0.00038 0.98204 D14 2.15993 -0.00001 -0.00044 0.00006 -0.00038 2.15955 D15 -0.98166 -0.00001 -0.00044 0.00006 -0.00038 -0.98204 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.459870D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5253 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5045 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1794 -DE/DX = 0.0 ! ! R9 R(3,5) 1.8377 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7736 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2732 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2732 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.3236 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3236 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0941 -DE/DX = -0.0001 ! ! A8 A(1,2,6) 111.9853 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.9853 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.9704 -DE/DX = 0.0 ! ! A11 A(3,2,7) 106.9704 -DE/DX = 0.0 ! ! A12 A(6,2,7) 105.3518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.4341 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7161 -DE/DX = -0.0001 ! ! A15 A(4,3,5) 119.8498 -DE/DX = 0.0001 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -59.0462 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 59.0462 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.1005 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.8533 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 178.9458 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.1005 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -178.9458 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -60.8533 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -123.7549 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 56.2451 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 123.7549 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) -56.2451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033896 0.000000 -0.016635 2 6 0 0.069043 0.000000 1.505225 3 6 0 1.489662 -0.000000 2.000619 4 8 0 2.486137 -0.000000 1.369667 5 17 0 1.569550 0.000000 3.836590 6 1 0 -0.423874 0.869916 1.949037 7 1 0 -0.423874 -0.869916 1.949037 8 1 0 -1.083352 0.000000 -0.315658 9 1 0 0.444808 0.880952 -0.445575 10 1 0 0.444808 -0.880952 -0.445575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525338 0.000000 3 C 2.527953 1.504518 0.000000 4 O 2.876178 2.420892 1.179434 0.000000 5 Cl 4.173534 2.772505 1.837708 2.631700 0.000000 6 H 2.184652 1.093933 2.102625 3.092020 2.879818 7 H 2.184652 1.093933 2.102625 3.092020 2.879818 8 H 1.091225 2.154908 3.462014 3.947350 4.927379 9 H 1.090515 2.173223 2.802082 2.870227 4.514207 10 H 1.090515 2.173223 2.802082 2.870227 4.514207 6 7 8 9 10 6 H 0.000000 7 H 1.739833 0.000000 8 H 2.514063 2.514063 0.000000 9 H 2.547332 3.091006 1.768679 0.000000 10 H 3.091006 2.547332 1.768679 1.761903 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301935 -0.685577 0.000000 2 6 0 -0.794472 -0.918410 0.000000 3 6 0 0.000000 0.359240 -0.000000 4 8 0 -0.397419 1.469700 -0.000000 5 17 0 1.808901 0.035128 0.000000 6 1 0 -0.469377 -1.496553 0.869916 7 1 0 -0.469377 -1.496553 -0.869916 8 1 0 -2.823521 -1.644075 0.000000 9 1 0 -2.615631 -0.124558 0.880952 10 1 0 -2.615631 -0.124558 -0.880952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8075517 2.3305144 1.8853636 ********************************************************************** 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') 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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (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 -- -101.55314 -19.16700 -10.33088 -10.21612 -10.18514 Alpha occ. eigenvalues -- -9.46761 -7.23113 -7.22346 -7.22226 -1.11203 Alpha occ. eigenvalues -- -0.85293 -0.80539 -0.68224 -0.56088 -0.50987 Alpha occ. eigenvalues -- -0.50150 -0.48201 -0.43237 -0.41487 -0.39859 Alpha occ. eigenvalues -- -0.38023 -0.32872 -0.32473 -0.30747 Alpha virt. eigenvalues -- -0.04994 -0.00796 -0.00191 0.01983 0.03353 Alpha virt. eigenvalues -- 0.03585 0.05576 0.06977 0.07143 0.07500 Alpha virt. eigenvalues -- 0.08155 0.10171 0.10806 0.11224 0.12525 Alpha virt. eigenvalues -- 0.14050 0.14867 0.15539 0.17432 0.18425 Alpha virt. eigenvalues -- 0.20187 0.20817 0.22194 0.25033 0.26139 Alpha virt. eigenvalues -- 0.26496 0.27277 0.29811 0.31670 0.36571 Alpha virt. eigenvalues -- 0.36904 0.39941 0.41610 0.42126 0.43828 Alpha virt. eigenvalues -- 0.45853 0.46731 0.47510 0.48041 0.48356 Alpha virt. eigenvalues -- 0.50062 0.51867 0.55489 0.58093 0.59977 Alpha virt. eigenvalues -- 0.60610 0.61629 0.62266 0.67896 0.69344 Alpha virt. eigenvalues -- 0.69361 0.72558 0.76411 0.78101 0.80846 Alpha virt. eigenvalues -- 0.82867 0.85234 0.87749 0.92864 1.01999 Alpha virt. eigenvalues -- 1.02379 1.06742 1.08289 1.12212 1.15064 Alpha virt. eigenvalues -- 1.16354 1.16781 1.19609 1.20544 1.23391 Alpha virt. eigenvalues -- 1.27130 1.30539 1.43278 1.44588 1.52896 Alpha virt. eigenvalues -- 1.58971 1.66161 1.69390 1.70484 1.76068 Alpha virt. eigenvalues -- 1.76822 1.87610 1.94774 1.94942 2.07320 Alpha virt. eigenvalues -- 2.12413 2.13786 2.23265 2.25176 2.27815 Alpha virt. eigenvalues -- 2.28149 2.31605 2.33475 2.35908 2.38049 Alpha virt. eigenvalues -- 2.39527 2.41811 2.46280 2.48774 2.48962 Alpha virt. eigenvalues -- 2.53741 2.60299 2.62443 2.64353 2.68570 Alpha virt. eigenvalues -- 2.75145 2.79795 2.82541 2.86388 2.98016 Alpha virt. eigenvalues -- 3.18895 3.19360 3.22604 3.28367 3.28674 Alpha virt. eigenvalues -- 3.31975 3.34699 3.38503 3.39664 3.43019 Alpha virt. eigenvalues -- 3.44444 3.52367 3.55613 3.57762 3.60715 Alpha virt. eigenvalues -- 3.71198 3.86412 4.18335 4.21285 4.21809 Alpha virt. eigenvalues -- 4.31478 4.48198 5.03139 5.18755 5.97051 Alpha virt. eigenvalues -- 6.76076 6.80138 7.00208 7.15512 7.17757 Alpha virt. eigenvalues -- 9.79784 23.87982 23.92249 24.03032 25.84162 Alpha virt. eigenvalues -- 26.00548 26.96111 49.94809 215.79212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286569 -0.031156 0.102261 -0.038138 -0.020809 -0.038175 2 C -0.031156 5.326875 0.141349 -0.010934 -0.013588 0.417021 3 C 0.102261 0.141349 5.072543 0.387628 0.229571 -0.035491 4 O -0.038138 -0.010934 0.387628 8.027409 -0.069770 -0.002347 5 Cl -0.020809 -0.013588 0.229571 -0.069770 16.823023 -0.000926 6 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 0.547230 7 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 -0.033088 8 H 0.394333 -0.037764 0.018346 0.000697 -0.000339 -0.004305 9 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 -0.005620 10 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 0.006559 7 8 9 10 1 C -0.038175 0.394333 0.425952 0.425952 2 C 0.417021 -0.037764 -0.041059 -0.041059 3 C -0.035491 0.018346 -0.009495 -0.009495 4 O -0.002347 0.000697 -0.000803 -0.000803 5 Cl -0.000926 -0.000339 0.000500 0.000500 6 H -0.033088 -0.004305 -0.005620 0.006559 7 H 0.547230 -0.004305 0.006559 -0.005620 8 H -0.004305 0.563381 -0.027445 -0.027445 9 H 0.006559 -0.027445 0.544415 -0.028872 10 H -0.005620 -0.027445 -0.028872 0.544415 Mulliken charges: 1 1 C -0.468613 2 C -0.126706 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 6 H 0.149143 7 H 0.149143 8 H 0.124846 9 H 0.135869 10 H 0.135869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072029 2 C 0.171580 3 C 0.138274 4 O -0.290591 5 Cl 0.052766 Electronic spatial extent (au): = 623.0146 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8148 Y= -2.4809 Z= -0.0000 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8133 YY= -39.5944 ZZ= -36.2377 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0685 YY= -1.7126 ZZ= 1.6441 XY= 1.6309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7837 YYY= -3.1182 ZZZ= -0.0000 XYY= 0.7141 XXY= -0.4168 XXZ= -0.0000 XZZ= -0.0334 YZZ= 1.2737 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.1177 YYYY= -193.2749 ZZZZ= -51.9348 XXXY= -42.5393 XXXZ= 0.0000 YYYX= -37.9151 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1501 XXZZ= -105.7329 YYZZ= -38.4314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.6308 N-N= 2.119107637119D+02 E-N=-1.967429851145D+03 KE= 6.509825830070D+02 Symmetry A' KE= 5.974224859757D+02 Symmetry A" KE= 5.356009703133D+01 B after Tr= -0.126926 -0.000000 0.083143 Rot= 0.999663 -0.000000 -0.025972 -0.000000 Ang= -2.98 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 Cl,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.52533784 B2=1.50451779 B3=1.17943367 B4=1.83770846 B5=1.09393339 B6=1.09393339 B7=1.09122486 B8=1.0905151 B9=1.0905151 A1=113.09412922 A2=128.4341102 A3=111.71606116 A4=111.98534914 A5=111.98534914 A6=109.77355004 A7=111.27324455 A8=111.27324455 D1=0. D2=180. D3=120.95378385 D4=-120.95378385 D5=180. D6=-60.10045525 D7=60.10045525 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H5Cl1O1\ESSELMAN\14-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5OCl propionyl chloride \\0,1\C,-0.0338961371,0.,-0.0166349993\C,0.06904277,0.,1.5052254121\C, 1.4896618801,0.,2.0006193054\O,2.4861369061,0.,1.3696666138\Cl,1.56955 03278,0.,3.8365904998\H,-0.4238737753,0.8699163231,1.9490374456\H,-0.4 238737753,-0.8699163231,1.9490374456\H,-1.0833515591,0.,-0.315658415\H ,0.4448080973,0.880951628,-0.4455751627\H,0.4448080973,-0.880951628,-0 .4455751627\\Version=ES64L-G16RevC.01\State=1-A'\HF=-652.8574305\RMSD= 4.768e-09\RMSF=7.216e-05\Dipole=-1.1087163,0.,-0.4829074\Quadrupole=-0 .6916223,1.2223413,-0.530719,0.,1.3791915,0.\PG=CS [SG(C3H1Cl1O1),X(H4 )]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 6 minutes 32.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:26:03 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385041/Gau-149406.chk" -------------------------- C3H5OCl propionyl chloride -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0338961371,0.,-0.0166349993 C,0,0.06904277,0.,1.5052254121 C,0,1.4896618801,0.,2.0006193054 O,0,2.4861369061,0.,1.3696666138 Cl,0,1.5695503278,0.,3.8365904998 H,0,-0.4238737753,0.8699163231,1.9490374456 H,0,-0.4238737753,-0.8699163231,1.9490374456 H,0,-1.0833515591,0.,-0.315658415 H,0,0.4448080973,0.880951628,-0.4455751627 H,0,0.4448080973,-0.880951628,-0.4455751627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5253 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5045 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.1794 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.8377 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 109.7736 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.2732 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.2732 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 108.3236 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 108.3236 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.7691 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0941 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.9853 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 111.9853 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 106.9704 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 106.9704 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 105.3518 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 128.4341 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.7161 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 119.8498 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -59.0462 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) 59.0462 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -60.1005 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 60.8533 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) 178.9458 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 60.1005 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) -178.9458 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,7) -60.8533 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -123.7549 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) 56.2451 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 123.7549 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,5) -56.2451 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 -0.033896 0.000000 -0.016635 2 6 0 0.069043 0.000000 1.505225 3 6 0 1.489662 -0.000000 2.000619 4 8 0 2.486137 -0.000000 1.369667 5 17 0 1.569550 0.000000 3.836590 6 1 0 -0.423874 0.869916 1.949037 7 1 0 -0.423874 -0.869916 1.949037 8 1 0 -1.083352 0.000000 -0.315658 9 1 0 0.444808 0.880952 -0.445575 10 1 0 0.444808 -0.880952 -0.445575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525338 0.000000 3 C 2.527953 1.504518 0.000000 4 O 2.876178 2.420892 1.179434 0.000000 5 Cl 4.173534 2.772505 1.837708 2.631700 0.000000 6 H 2.184652 1.093933 2.102625 3.092020 2.879818 7 H 2.184652 1.093933 2.102625 3.092020 2.879818 8 H 1.091225 2.154908 3.462014 3.947350 4.927379 9 H 1.090515 2.173223 2.802082 2.870227 4.514207 10 H 1.090515 2.173223 2.802082 2.870227 4.514207 6 7 8 9 10 6 H 0.000000 7 H 1.739833 0.000000 8 H 2.514063 2.514063 0.000000 9 H 2.547332 3.091006 1.768679 0.000000 10 H 3.091006 2.547332 1.768679 1.761903 0.000000 Stoichiometry C3H5ClO Framework group CS[SG(C3HClO),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301935 -0.685577 0.000000 2 6 0 -0.794472 -0.918410 0.000000 3 6 0 0.000000 0.359240 -0.000000 4 8 0 -0.397419 1.469700 -0.000000 5 17 0 1.808901 0.035128 -0.000000 6 1 0 -0.469377 -1.496553 0.869916 7 1 0 -0.469377 -1.496553 -0.869916 8 1 0 -2.823521 -1.644075 0.000000 9 1 0 -2.615631 -0.124558 0.880952 10 1 0 -2.615631 -0.124558 -0.880952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8075517 2.3305144 1.8853636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 118 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 173 basis functions, 267 primitive gaussians, 183 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9107637119 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+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= 173 RedAO= T EigKep= 3.91D-05 NBF= 118 55 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 118 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385041/Gau-149406.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=171020780. 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) = -652.857430546 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 173 NOA= 24 NOB= 24 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.55377591D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=171025397. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.32D-14 3.70D-09 XBig12= 5.86D+01 3.54D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.32D-14 3.70D-09 XBig12= 1.65D+01 8.65D-01. 27 vectors produced by pass 2 Test12= 1.32D-14 3.70D-09 XBig12= 5.04D-01 1.00D-01. 27 vectors produced by pass 3 Test12= 1.32D-14 3.70D-09 XBig12= 2.60D-03 7.10D-03. 27 vectors produced by pass 4 Test12= 1.32D-14 3.70D-09 XBig12= 1.24D-05 5.75D-04. 22 vectors produced by pass 5 Test12= 1.32D-14 3.70D-09 XBig12= 2.89D-08 1.90D-05. 8 vectors produced by pass 6 Test12= 1.32D-14 3.70D-09 XBig12= 4.14D-11 7.96D-07. 3 vectors produced by pass 7 Test12= 1.32D-14 3.70D-09 XBig12= 6.54D-14 5.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 54.17 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') 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') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (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 -- -101.55314 -19.16700 -10.33088 -10.21612 -10.18514 Alpha occ. eigenvalues -- -9.46761 -7.23113 -7.22346 -7.22226 -1.11203 Alpha occ. eigenvalues -- -0.85293 -0.80539 -0.68224 -0.56088 -0.50987 Alpha occ. eigenvalues -- -0.50150 -0.48201 -0.43237 -0.41487 -0.39859 Alpha occ. eigenvalues -- -0.38023 -0.32872 -0.32473 -0.30747 Alpha virt. eigenvalues -- -0.04994 -0.00796 -0.00191 0.01983 0.03353 Alpha virt. eigenvalues -- 0.03585 0.05576 0.06977 0.07143 0.07500 Alpha virt. eigenvalues -- 0.08155 0.10171 0.10806 0.11224 0.12525 Alpha virt. eigenvalues -- 0.14050 0.14867 0.15539 0.17432 0.18425 Alpha virt. eigenvalues -- 0.20187 0.20817 0.22194 0.25033 0.26139 Alpha virt. eigenvalues -- 0.26496 0.27277 0.29811 0.31670 0.36571 Alpha virt. eigenvalues -- 0.36904 0.39941 0.41610 0.42126 0.43828 Alpha virt. eigenvalues -- 0.45853 0.46731 0.47510 0.48041 0.48356 Alpha virt. eigenvalues -- 0.50062 0.51867 0.55489 0.58093 0.59977 Alpha virt. eigenvalues -- 0.60610 0.61629 0.62266 0.67896 0.69344 Alpha virt. eigenvalues -- 0.69361 0.72558 0.76411 0.78101 0.80846 Alpha virt. eigenvalues -- 0.82867 0.85234 0.87749 0.92864 1.01999 Alpha virt. eigenvalues -- 1.02379 1.06742 1.08289 1.12212 1.15064 Alpha virt. eigenvalues -- 1.16354 1.16781 1.19609 1.20544 1.23391 Alpha virt. eigenvalues -- 1.27130 1.30539 1.43278 1.44588 1.52896 Alpha virt. eigenvalues -- 1.58971 1.66161 1.69390 1.70484 1.76068 Alpha virt. eigenvalues -- 1.76822 1.87610 1.94774 1.94942 2.07320 Alpha virt. eigenvalues -- 2.12413 2.13786 2.23265 2.25176 2.27815 Alpha virt. eigenvalues -- 2.28149 2.31605 2.33475 2.35908 2.38049 Alpha virt. eigenvalues -- 2.39527 2.41811 2.46280 2.48774 2.48962 Alpha virt. eigenvalues -- 2.53741 2.60299 2.62443 2.64353 2.68570 Alpha virt. eigenvalues -- 2.75145 2.79795 2.82541 2.86388 2.98016 Alpha virt. eigenvalues -- 3.18895 3.19360 3.22604 3.28367 3.28674 Alpha virt. eigenvalues -- 3.31975 3.34699 3.38503 3.39664 3.43019 Alpha virt. eigenvalues -- 3.44444 3.52367 3.55613 3.57762 3.60715 Alpha virt. eigenvalues -- 3.71198 3.86412 4.18335 4.21285 4.21809 Alpha virt. eigenvalues -- 4.31478 4.48197 5.03139 5.18755 5.97051 Alpha virt. eigenvalues -- 6.76076 6.80138 7.00208 7.15512 7.17757 Alpha virt. eigenvalues -- 9.79784 23.87982 23.92249 24.03032 25.84162 Alpha virt. eigenvalues -- 26.00548 26.96111 49.94809 215.79212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286569 -0.031156 0.102261 -0.038137 -0.020809 -0.038175 2 C -0.031156 5.326875 0.141349 -0.010934 -0.013588 0.417021 3 C 0.102261 0.141349 5.072543 0.387628 0.229571 -0.035491 4 O -0.038137 -0.010934 0.387628 8.027409 -0.069770 -0.002347 5 Cl -0.020809 -0.013588 0.229571 -0.069770 16.823023 -0.000926 6 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 0.547230 7 H -0.038175 0.417021 -0.035491 -0.002347 -0.000926 -0.033088 8 H 0.394333 -0.037764 0.018346 0.000697 -0.000339 -0.004305 9 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 -0.005620 10 H 0.425952 -0.041059 -0.009495 -0.000803 0.000500 0.006559 7 8 9 10 1 C -0.038175 0.394333 0.425952 0.425952 2 C 0.417021 -0.037764 -0.041059 -0.041059 3 C -0.035491 0.018346 -0.009495 -0.009495 4 O -0.002347 0.000697 -0.000803 -0.000803 5 Cl -0.000926 -0.000339 0.000500 0.000500 6 H -0.033088 -0.004305 -0.005620 0.006559 7 H 0.547230 -0.004305 0.006559 -0.005620 8 H -0.004305 0.563381 -0.027445 -0.027445 9 H 0.006559 -0.027445 0.544415 -0.028872 10 H -0.005620 -0.027445 -0.028872 0.544415 Mulliken charges: 1 1 C -0.468613 2 C -0.126706 3 C 0.138274 4 O -0.290592 5 Cl 0.052766 6 H 0.149143 7 H 0.149143 8 H 0.124846 9 H 0.135869 10 H 0.135869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072029 2 C 0.171580 3 C 0.138274 4 O -0.290592 5 Cl 0.052766 APT charges: 1 1 C 0.060671 2 C -0.034074 3 C 1.190295 4 O -0.704203 5 Cl -0.536877 6 H 0.016587 7 H 0.016587 8 H -0.012628 9 H 0.001822 10 H 0.001822 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051686 2 C -0.000900 3 C 1.190295 4 O -0.704203 5 Cl -0.536877 Electronic spatial extent (au): = 623.0146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8148 Y= -2.4809 Z= 0.0000 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8133 YY= -39.5944 ZZ= -36.2377 XY= 1.6309 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0685 YY= -1.7126 ZZ= 1.6441 XY= 1.6309 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7837 YYY= -3.1182 ZZZ= -0.0000 XYY= 0.7141 XXY= -0.4168 XXZ= 0.0000 XZZ= -0.0334 YZZ= 1.2737 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.1177 YYYY= -193.2749 ZZZZ= -51.9348 XXXY= -42.5393 XXXZ= -0.0000 YYYX= -37.9151 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1501 XXZZ= -105.7329 YYZZ= -38.4314 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -15.6308 N-N= 2.119107637119D+02 E-N=-1.967429850674D+03 KE= 6.509825826462D+02 Symmetry A' KE= 5.974224856615D+02 Symmetry A" KE= 5.356009698470D+01 Exact polarizability: 70.748 -1.007 51.588 0.000 -0.000 40.172 Approx polarizability: 97.460 -11.214 80.503 -0.000 -0.000 60.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0174 0.0014 0.0021 0.0030 2.3817 3.8972 Low frequencies --- 75.2026 208.0197 223.0070 Diagonal vibrational polarizability: 24.1643526 2.5142091 4.4094678 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 -- 75.1998 208.0196 223.0070 Red. masses -- 2.0335 1.1240 3.9257 Frc consts -- 0.0068 0.0287 0.1150 IR Inten -- 0.7500 0.5320 2.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.17 0.00 -0.00 0.03 0.01 0.27 -0.00 2 6 -0.00 0.00 0.18 0.00 0.00 -0.08 -0.04 -0.15 -0.00 3 6 -0.00 0.00 0.07 0.00 0.00 -0.03 0.03 -0.19 0.00 4 8 -0.00 0.00 0.10 0.00 0.00 0.04 -0.10 -0.23 0.00 5 17 0.00 -0.00 -0.07 -0.00 -0.00 0.02 0.05 0.11 -0.00 6 1 -0.17 0.21 0.39 0.04 -0.03 -0.12 -0.15 -0.19 0.01 7 1 0.17 -0.21 0.39 -0.04 0.03 -0.12 -0.15 -0.19 -0.01 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.62 -0.30 0.44 0.00 9 1 -0.17 0.25 -0.38 0.14 0.47 -0.22 0.20 0.38 -0.01 10 1 0.17 -0.25 -0.38 -0.14 -0.47 -0.22 0.20 0.38 0.01 4 5 6 A' A' A" Frequencies -- 350.6539 422.9890 497.4100 Red. masses -- 5.1365 16.6846 2.4651 Frc consts -- 0.3721 1.7588 0.3593 IR Inten -- 27.6377 21.6845 0.7695 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.12 -0.00 -0.01 -0.07 -0.00 -0.00 -0.00 -0.03 2 6 0.26 -0.01 0.00 -0.03 -0.18 0.00 -0.00 0.00 0.04 3 6 0.03 0.06 0.00 0.23 -0.26 0.00 -0.00 0.00 0.33 4 8 -0.14 0.02 -0.00 0.71 -0.05 -0.00 -0.00 0.00 -0.12 5 17 -0.20 -0.08 -0.00 -0.38 0.21 -0.00 0.00 -0.00 -0.03 6 1 0.29 0.02 0.01 -0.12 -0.23 0.00 0.01 -0.54 -0.34 7 1 0.29 0.02 -0.01 -0.12 -0.23 -0.00 -0.01 0.54 -0.34 8 1 0.16 0.22 -0.00 -0.09 -0.03 -0.00 0.00 -0.00 0.03 9 1 0.45 0.19 -0.01 0.03 -0.05 -0.00 -0.08 0.10 -0.12 10 1 0.45 0.19 0.01 0.03 -0.05 0.00 0.08 -0.10 -0.12 7 8 9 A' A" A' Frequencies -- 692.8766 793.7688 914.9368 Red. masses -- 3.8642 1.3671 4.6508 Frc consts -- 1.0930 0.5075 2.2938 IR Inten -- 102.9186 6.4103 185.4914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.00 0.00 -0.04 -0.25 -0.06 -0.00 2 6 0.03 0.32 0.00 -0.00 0.00 -0.11 0.12 -0.19 -0.00 3 6 0.28 -0.07 0.00 -0.00 -0.00 0.13 0.40 0.18 0.00 4 8 -0.08 -0.20 -0.00 0.00 -0.00 -0.03 -0.11 0.08 0.00 5 17 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.00 6 1 -0.09 0.19 -0.03 -0.38 0.25 0.21 0.06 -0.21 0.01 7 1 -0.09 0.19 0.03 0.38 -0.25 0.21 0.06 -0.21 -0.01 8 1 0.51 -0.27 -0.00 0.00 -0.00 0.21 -0.71 0.19 0.00 9 1 -0.37 -0.18 0.02 0.41 -0.10 0.18 -0.02 0.14 -0.04 10 1 -0.37 -0.18 -0.02 -0.41 0.10 0.18 -0.02 0.14 0.04 10 11 12 A' A' A" Frequencies -- 1013.6351 1099.3452 1101.2084 Red. masses -- 1.8843 2.0862 1.5918 Frc consts -- 1.1407 1.4855 1.1373 IR Inten -- 35.5654 24.3231 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 -0.00 -0.09 0.17 0.00 -0.00 0.00 -0.11 2 6 0.15 0.10 0.00 0.19 -0.13 -0.00 0.00 -0.00 0.16 3 6 -0.11 -0.07 -0.00 -0.08 -0.01 0.00 -0.00 0.00 -0.12 4 8 0.04 -0.07 -0.00 0.01 0.03 -0.00 0.00 0.00 0.02 5 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 0.51 0.25 -0.03 0.07 -0.16 0.03 -0.20 -0.44 -0.08 7 1 0.51 0.25 0.03 0.07 -0.16 -0.03 0.20 0.44 -0.08 8 1 -0.45 0.14 0.00 0.51 -0.17 -0.00 0.00 -0.00 0.25 9 1 0.04 0.14 -0.04 -0.48 -0.18 0.08 0.42 -0.13 0.13 10 1 0.04 0.14 0.04 -0.48 -0.18 -0.08 -0.42 0.13 0.13 13 14 15 A" A' A' Frequencies -- 1283.1298 1361.4936 1422.7702 Red. masses -- 1.1607 1.5694 1.2161 Frc consts -- 1.1259 1.7140 1.4505 IR Inten -- 0.0813 7.5487 5.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.02 -0.06 0.00 -0.14 0.01 0.00 2 6 0.00 -0.00 0.04 0.18 0.10 -0.00 0.01 0.01 0.00 3 6 -0.00 0.00 0.05 -0.07 -0.02 0.00 0.00 -0.01 -0.00 4 8 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 5 17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 0.60 0.22 -0.03 -0.57 -0.31 -0.00 -0.00 -0.06 -0.04 7 1 -0.60 -0.22 -0.03 -0.57 -0.31 0.00 -0.00 -0.06 0.04 8 1 0.00 -0.00 0.17 -0.19 0.04 0.00 0.50 -0.32 -0.00 9 1 0.24 -0.11 0.06 0.03 0.14 -0.10 0.52 0.10 0.16 10 1 -0.24 0.11 0.06 0.03 0.14 0.10 0.52 0.10 -0.16 16 17 18 A' A" A' Frequencies -- 1451.1739 1494.7775 1502.7175 Red. masses -- 1.0768 1.0364 1.0490 Frc consts -- 1.3360 1.3644 1.3957 IR Inten -- 20.5377 8.8927 8.1923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.05 0.00 2 6 0.04 -0.06 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 3 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 4 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.25 0.48 0.45 -0.05 0.00 -0.00 0.05 0.06 0.04 7 1 -0.25 0.48 -0.45 0.05 -0.00 -0.00 0.05 0.06 -0.04 8 1 -0.00 -0.01 -0.00 0.00 -0.00 0.70 0.32 -0.20 -0.00 9 1 0.06 -0.03 0.04 -0.38 -0.33 0.05 -0.16 0.50 -0.39 10 1 0.06 -0.03 -0.04 0.38 0.33 0.05 -0.16 0.50 0.39 19 20 21 A' A' A' Frequencies -- 1879.3844 3042.6027 3045.1931 Red. masses -- 12.0686 1.0588 1.0372 Frc consts -- 25.1152 5.7751 5.6670 IR Inten -- 316.0351 1.5112 22.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.05 -0.00 0.00 2 6 -0.01 -0.05 -0.00 -0.03 0.06 -0.00 -0.01 0.02 0.00 3 6 -0.17 0.76 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.18 -0.51 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 17 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.07 -0.17 -0.10 0.19 -0.34 0.54 0.06 -0.11 0.18 7 1 -0.07 -0.17 0.10 0.19 -0.34 -0.54 0.06 -0.11 -0.18 8 1 0.08 -0.04 -0.00 -0.06 -0.11 -0.00 0.28 0.54 0.00 9 1 0.03 0.04 0.00 -0.06 0.11 0.18 0.14 -0.27 -0.42 10 1 0.03 0.04 -0.00 -0.06 0.11 -0.18 0.14 -0.27 0.42 22 23 24 A" A' A" Frequencies -- 3068.2104 3109.4889 3115.1345 Red. masses -- 1.1002 1.1022 1.1029 Frc consts -- 6.1023 6.2789 6.3056 IR Inten -- 0.0872 13.8406 15.2369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.01 -0.09 0.00 -0.00 -0.00 -0.09 2 6 0.00 -0.00 -0.09 0.00 -0.01 0.00 0.00 -0.00 -0.02 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 17 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.20 -0.37 0.54 -0.02 0.04 -0.06 0.05 -0.09 0.13 7 1 -0.20 0.37 0.54 -0.02 0.04 0.06 -0.05 0.09 0.13 8 1 -0.00 0.00 0.01 0.37 0.68 0.00 0.00 0.00 -0.02 9 1 0.04 -0.09 -0.13 -0.13 0.21 0.36 -0.20 0.36 0.55 10 1 -0.04 0.09 -0.13 -0.13 0.21 -0.36 0.20 -0.36 0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 92.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 204.908386 774.396059 957.237769 X 0.985396 -0.170280 0.000000 Y 0.170280 0.985396 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42270 0.11185 0.09048 Rotational constants (GHZ): 8.80755 2.33051 1.88536 Zero-point vibrational energy 198395.4 (Joules/Mol) 47.41765 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.20 299.29 320.86 504.51 608.59 (Kelvin) 715.66 996.89 1142.06 1316.39 1458.39 1581.71 1584.39 1846.14 1958.89 2047.05 2087.92 2150.65 2162.08 2704.01 4377.63 4381.35 4414.47 4473.86 4481.98 Zero-point correction= 0.075565 (Hartree/Particle) Thermal correction to Energy= 0.081505 Thermal correction to Enthalpy= 0.082449 Thermal correction to Gibbs Free Energy= 0.045537 Sum of electronic and zero-point Energies= -652.781866 Sum of electronic and thermal Energies= -652.775926 Sum of electronic and thermal Enthalpies= -652.774982 Sum of electronic and thermal Free Energies= -652.811893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.145 19.351 77.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.470 Rotational 0.889 2.981 26.521 Vibrational 49.367 13.390 11.697 Vibration 1 0.599 1.966 4.012 Vibration 2 0.641 1.828 2.061 Vibration 3 0.649 1.806 1.935 Vibration 4 0.728 1.574 1.163 Vibration 5 0.785 1.420 0.882 Vibration 6 0.853 1.256 0.665 Q Log10(Q) Ln(Q) Total Bot 0.113352D-20 -20.945570 -48.228958 Total V=0 0.648348D+14 13.811808 31.802864 Vib (Bot) 0.234238D-33 -33.630343 -77.436727 Vib (Bot) 1 0.274059D+01 0.437845 1.008174 Vib (Bot) 2 0.955549D+00 -0.019747 -0.045469 Vib (Bot) 3 0.885859D+00 -0.052635 -0.121198 Vib (Bot) 4 0.525934D+00 -0.279068 -0.642579 Vib (Bot) 5 0.414165D+00 -0.382827 -0.881491 Vib (Bot) 6 0.331176D+00 -0.479941 -1.105105 Vib (V=0) 0.133979D+02 1.127035 2.595095 Vib (V=0) 1 0.328583D+01 0.516645 1.189619 Vib (V=0) 2 0.157846D+01 0.198233 0.456449 Vib (V=0) 3 0.151722D+01 0.181050 0.416883 Vib (V=0) 4 0.122568D+01 0.088376 0.203493 Vib (V=0) 5 0.114926D+01 0.060417 0.139114 Vib (V=0) 6 0.109973D+01 0.041287 0.095066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346862D+08 7.540156 17.361851 Rotational 0.139514D+06 5.144617 11.845918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041435 -0.000000000 -0.000201810 2 6 -0.000188016 0.000000000 0.000231966 3 6 0.000093017 -0.000000000 -0.000027128 4 8 -0.000006223 -0.000000000 -0.000022933 5 17 -0.000051410 0.000000000 -0.000011435 6 1 0.000057909 -0.000008213 -0.000031314 7 1 0.000057909 0.000008213 -0.000031314 8 1 0.000002170 0.000000000 0.000028799 9 1 -0.000003396 -0.000006575 0.000032585 10 1 -0.000003396 0.000006575 0.000032585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231966 RMS 0.000072157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104703 RMS 0.000033881 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 --- 0.00179 0.00196 0.03469 0.04014 0.04437 Eigenvalues --- 0.04527 0.05328 0.07618 0.09929 0.10912 Eigenvalues --- 0.12335 0.14321 0.16234 0.19767 0.21442 Eigenvalues --- 0.24096 0.28535 0.30775 0.32827 0.33584 Eigenvalues --- 0.33664 0.33903 0.34604 0.94560 Angle between quadratic step and forces= 41.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026547 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88247 0.00010 0.00000 0.00054 0.00054 2.88301 R2 2.06212 -0.00001 0.00000 -0.00004 -0.00004 2.06208 R3 2.06077 -0.00002 0.00000 -0.00008 -0.00008 2.06069 R4 2.06077 -0.00002 0.00000 -0.00008 -0.00008 2.06069 R5 2.84313 0.00001 0.00000 0.00020 0.00020 2.84333 R6 2.06723 -0.00005 0.00000 -0.00019 -0.00019 2.06705 R7 2.06723 -0.00005 0.00000 -0.00019 -0.00019 2.06705 R8 2.22881 0.00001 0.00000 -0.00003 -0.00003 2.22877 R9 3.47277 -0.00001 0.00000 0.00004 0.00004 3.47280 A1 1.91591 -0.00003 0.00000 -0.00021 -0.00021 1.91570 A2 1.94208 -0.00003 0.00000 -0.00027 -0.00027 1.94181 A3 1.94208 -0.00003 0.00000 -0.00027 -0.00027 1.94181 A4 1.89060 0.00003 0.00000 0.00024 0.00024 1.89085 A5 1.89060 0.00003 0.00000 0.00024 0.00024 1.89085 A6 1.88092 0.00003 0.00000 0.00031 0.00031 1.88123 A7 1.97386 -0.00006 0.00000 -0.00051 -0.00051 1.97335 A8 1.95451 0.00001 0.00000 0.00002 0.00002 1.95453 A9 1.95451 0.00001 0.00000 0.00002 0.00002 1.95453 A10 1.86699 0.00001 0.00000 -0.00013 -0.00013 1.86685 A11 1.86699 0.00001 0.00000 -0.00013 -0.00013 1.86685 A12 1.83874 0.00002 0.00000 0.00081 0.00081 1.83955 A13 2.24160 0.00002 0.00000 0.00018 0.00018 2.24177 A14 1.94981 -0.00010 0.00000 -0.00049 -0.00049 1.94933 A15 2.09177 0.00008 0.00000 0.00031 0.00031 2.09209 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03055 -0.00002 0.00000 -0.00053 -0.00053 -1.03108 D3 1.03055 0.00002 0.00000 0.00053 0.00053 1.03108 D4 -1.04895 -0.00000 0.00000 -0.00001 -0.00001 -1.04896 D5 1.06209 -0.00002 0.00000 -0.00054 -0.00054 1.06155 D6 3.12319 0.00002 0.00000 0.00052 0.00052 3.12371 D7 1.04895 0.00000 0.00000 0.00001 0.00001 1.04896 D8 -3.12319 -0.00002 0.00000 -0.00052 -0.00052 -3.12371 D9 -1.06209 0.00002 0.00000 0.00054 0.00054 -1.06155 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.15993 0.00001 0.00000 0.00040 0.00040 -2.15953 D13 0.98166 0.00001 0.00000 0.00040 0.00040 0.98207 D14 2.15993 -0.00001 0.00000 -0.00040 -0.00040 2.15953 D15 -0.98166 -0.00001 0.00000 -0.00040 -0.00040 -0.98207 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.666070D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5253 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5045 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1794 -DE/DX = 0.0 ! ! R9 R(3,5) 1.8377 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.7736 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.2732 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.2732 -DE/DX = 0.0 ! ! A4 A(8,1,9) 108.3236 -DE/DX = 0.0 ! ! A5 A(8,1,10) 108.3236 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.7691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0941 -DE/DX = -0.0001 ! ! A8 A(1,2,6) 111.9853 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.9853 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.9704 -DE/DX = 0.0 ! ! A11 A(3,2,7) 106.9704 -DE/DX = 0.0 ! ! A12 A(6,2,7) 105.3518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.4341 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7161 -DE/DX = -0.0001 ! ! A15 A(4,3,5) 119.8498 -DE/DX = 0.0001 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -59.0462 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) 59.0462 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -60.1005 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.8533 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) 178.9458 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 60.1005 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) -178.9458 -DE/DX = 0.0 ! ! D9 D(10,1,2,7) -60.8533 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -123.7549 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 56.2451 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 123.7549 -DE/DX = 0.0 ! ! D15 D(7,2,3,5) -56.2451 -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 0.120932D+01 0.307378D+01 0.102530D+02 x -0.110872D+01 -0.281807D+01 -0.940008D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.482907D+00 -0.122743D+01 -0.409426D+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 0.541691D+02 0.802704D+01 0.893129D+01 aniso 0.268185D+02 0.397410D+01 0.442178D+01 xx 0.520761D+02 0.771688D+01 0.858619D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.401715D+02 0.595281D+01 0.662339D+01 zx 0.318333D+01 0.471721D+00 0.524860D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.702598D+02 0.104114D+02 0.115843D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00324217 -0.00000000 0.07127870 6 -2.55573492 -0.00000000 -1.25547449 6 -2.34200367 -0.00000000 -4.09055608 8 -0.49691578 -0.00000000 -5.34084787 17 -5.46257848 -0.00000000 -5.61440463 1 -3.69660794 -1.64390360 -0.73639052 1 -3.69660794 1.64390360 -0.73639052 1 -0.27062172 -0.00000000 2.11512837 1 1.10762462 -1.66475731 -0.43440458 1 1.10762462 1.66475731 -0.43440458 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120932D+01 0.307378D+01 0.102530D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120932D+01 0.307378D+01 0.102530D+02 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 0.541691D+02 0.802704D+01 0.893129D+01 aniso 0.268185D+02 0.397410D+01 0.442178D+01 xx 0.650294D+02 0.963636D+01 0.107219D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.401715D+02 0.595281D+01 0.662339D+01 zx 0.882520D+01 0.130776D+01 0.145508D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.573065D+02 0.849195D+01 0.944856D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H5Cl1O1\ESSELMAN\14-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C3H5OCl propionyl chloride\\0,1\C,-0.0338961371,0.,-0. 0166349993\C,0.06904277,0.,1.5052254121\C,1.4896618801,0.,2.0006193054 \O,2.4861369061,0.,1.3696666138\Cl,1.5695503278,0.,3.8365904998\H,-0.4 238737753,0.8699163231,1.9490374456\H,-0.4238737753,-0.8699163231,1.94 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WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 5 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.6 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 20:26:26 2026.