Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390490/Gau-1709527.inp" -scrdir="/scratch/webmo-1704971/390490/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1709528. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jun-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; ---------------- C3H8O 1-propanol ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.05 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 120. D6 -120. D7 180. D8 -60. D9 60. 10 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(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.09 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(3,7) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A18 A(6,3,7) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,9) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,6) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 60.0 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D15 D(8,2,3,7) -60.0 estimate D2E/DX2 ! ! D16 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(9,2,3,6) 60.0 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(6,3,4,5) 60.0 estimate D2E/DX2 ! ! D21 D(7,3,4,5) -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= 61 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 1.451926 0.000000 3.553333 5 1 0 2.441875 0.000000 3.903333 6 1 0 1.965757 -0.889981 1.690000 7 1 0 1.965757 0.889981 1.690000 8 1 0 -0.513831 0.889981 1.903333 9 1 0 -0.513831 -0.889981 1.903333 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 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 3.838524 2.482257 1.500000 0.000000 5 H 4.604212 3.398250 2.098214 1.050000 0.000000 6 H 2.740870 2.163046 1.090000 2.127933 2.432612 7 H 2.740870 2.163046 1.090000 2.127933 2.432612 8 H 2.163046 1.090000 2.163046 2.716389 3.678079 9 H 2.163046 1.090000 2.163046 2.716389 3.678079 10 H 1.090000 2.163046 3.462461 4.635583 5.499285 11 H 1.090000 2.163046 2.740870 4.124605 4.765907 12 H 1.090000 2.163046 2.740870 4.124605 4.765907 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 3.737486 3.737486 2.488748 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 H 2.514809 3.080996 3.059760 2.488748 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755079 1.764314 -0.000000 2 6 0 0.755079 0.224314 -0.000000 3 6 0 -0.696847 -0.289020 0.000000 4 8 0 -0.696847 -1.789020 0.000000 5 1 0 -1.686796 -2.139020 0.000000 6 1 0 -1.210678 0.074314 0.889981 7 1 0 -1.210678 0.074314 -0.889981 8 1 0 1.268910 -0.139020 -0.889981 9 1 0 1.268910 -0.139020 0.889981 10 1 0 1.782741 2.127647 -0.000000 11 1 0 0.241248 2.127647 -0.889981 12 1 0 0.241248 2.127647 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9016587 3.6634862 3.4174345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.0250646474 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.69D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=113024965. 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) = -194.413815533 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0056 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12726 -10.21936 -10.16898 -10.16405 -0.98454 Alpha occ. eigenvalues -- -0.78397 -0.67432 -0.59139 -0.49028 -0.48138 Alpha occ. eigenvalues -- -0.43514 -0.41242 -0.36753 -0.36090 -0.34830 Alpha occ. eigenvalues -- -0.33039 -0.27811 Alpha virt. eigenvalues -- -0.00548 0.00856 0.03119 0.03577 0.05141 Alpha virt. eigenvalues -- 0.06679 0.07323 0.07903 0.08862 0.09940 Alpha virt. eigenvalues -- 0.11717 0.13637 0.14904 0.15965 0.16137 Alpha virt. eigenvalues -- 0.17917 0.19951 0.20011 0.21023 0.22397 Alpha virt. eigenvalues -- 0.24346 0.25078 0.25294 0.26395 0.27503 Alpha virt. eigenvalues -- 0.33617 0.34747 0.39461 0.41207 0.41425 Alpha virt. eigenvalues -- 0.42111 0.46782 0.48966 0.51387 0.52327 Alpha virt. eigenvalues -- 0.56789 0.58176 0.59140 0.60048 0.60668 Alpha virt. eigenvalues -- 0.64158 0.66761 0.68889 0.69444 0.71862 Alpha virt. eigenvalues -- 0.72481 0.78812 0.87214 0.87753 0.91962 Alpha virt. eigenvalues -- 0.97043 0.98390 0.99410 1.00948 1.03587 Alpha virt. eigenvalues -- 1.06487 1.14505 1.16441 1.17225 1.21356 Alpha virt. eigenvalues -- 1.22235 1.26256 1.31174 1.32494 1.32548 Alpha virt. eigenvalues -- 1.42895 1.45688 1.51324 1.52907 1.58300 Alpha virt. eigenvalues -- 1.68333 1.68981 1.72146 1.74630 1.75817 Alpha virt. eigenvalues -- 1.85578 1.91145 1.99339 2.00616 2.06938 Alpha virt. eigenvalues -- 2.07552 2.15889 2.18366 2.21734 2.23315 Alpha virt. eigenvalues -- 2.28272 2.29601 2.33305 2.33830 2.36441 Alpha virt. eigenvalues -- 2.38174 2.43038 2.46970 2.49100 2.58808 Alpha virt. eigenvalues -- 2.63536 2.67222 2.67960 2.70752 2.78163 Alpha virt. eigenvalues -- 2.79710 2.85920 2.86878 2.99735 3.19783 Alpha virt. eigenvalues -- 3.20085 3.28368 3.28592 3.36718 3.39875 Alpha virt. eigenvalues -- 3.41765 3.43876 3.45435 3.49035 3.53066 Alpha virt. eigenvalues -- 3.55658 3.57203 3.59443 3.62501 3.68657 Alpha virt. eigenvalues -- 3.94456 4.21177 4.21795 4.24248 4.29370 Alpha virt. eigenvalues -- 4.38261 4.47155 5.00959 5.26926 5.56199 Alpha virt. eigenvalues -- 6.86920 6.98392 7.00300 7.12542 7.34629 Alpha virt. eigenvalues -- 23.86206 23.94407 24.01396 49.91106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072373 0.120157 0.006529 0.024035 -0.004114 -0.005150 2 C 0.120157 5.301127 0.167625 -0.139281 0.018956 -0.057525 3 C 0.006529 0.167625 4.871963 0.266960 -0.009915 0.438855 4 O 0.024035 -0.139281 0.266960 8.161648 0.222471 -0.041127 5 H -0.004114 0.018956 -0.009915 0.222471 0.527300 -0.005934 6 H -0.005150 -0.057525 0.438855 -0.041127 -0.005934 0.624557 7 H -0.005150 -0.057525 0.438855 -0.041127 -0.005934 -0.058791 8 H -0.035813 0.426926 -0.042207 0.003304 -0.000478 0.008221 9 H -0.035813 0.426926 -0.042207 0.003304 -0.000478 -0.008987 10 H 0.408696 -0.045818 0.016466 -0.000442 0.000021 -0.000254 11 H 0.425562 -0.043079 -0.012367 -0.000245 -0.000021 -0.000719 12 H 0.425562 -0.043079 -0.012367 -0.000245 -0.000021 0.004676 7 8 9 10 11 12 1 C -0.005150 -0.035813 -0.035813 0.408696 0.425562 0.425562 2 C -0.057525 0.426926 0.426926 -0.045818 -0.043079 -0.043079 3 C 0.438855 -0.042207 -0.042207 0.016466 -0.012367 -0.012367 4 O -0.041127 0.003304 0.003304 -0.000442 -0.000245 -0.000245 5 H -0.005934 -0.000478 -0.000478 0.000021 -0.000021 -0.000021 6 H -0.058791 0.008221 -0.008987 -0.000254 -0.000719 0.004676 7 H 0.624557 -0.008987 0.008221 -0.000254 0.004676 -0.000719 8 H -0.008987 0.582980 -0.037630 -0.005024 -0.007572 0.007727 9 H 0.008221 -0.037630 0.582980 -0.005024 0.007727 -0.007572 10 H -0.000254 -0.005024 -0.005024 0.568574 -0.027624 -0.027624 11 H 0.004676 -0.007572 0.007727 -0.027624 0.578880 -0.036122 12 H -0.000719 0.007727 -0.007572 -0.027624 -0.036122 0.578880 Mulliken charges: 1 1 C -0.396873 2 C -0.075411 3 C -0.088190 4 O -0.459255 5 H 0.258146 6 H 0.102180 7 H 0.102180 8 H 0.108553 9 H 0.108553 10 H 0.118308 11 H 0.110905 12 H 0.110905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056756 2 C 0.141695 3 C 0.116170 4 O -0.201109 Electronic spatial extent (au): = 395.0301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2087 Y= 1.2610 Z= 0.0000 Tot= 1.7467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9965 YY= -29.9852 ZZ= -26.9688 XY= 2.9455 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6537 YY= -3.3350 ZZ= -0.3187 XY= 2.9455 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6526 YYY= -6.5211 ZZZ= -0.0000 XYY= -8.3237 XXY= -10.0245 XXZ= 0.0000 XZZ= -1.0675 YZZ= -0.6073 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.0200 YYYY= -333.0770 ZZZZ= -49.6462 XXXY= -44.7236 XXXZ= 0.0000 YYYX= -47.1853 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -59.4869 XXZZ= -32.5173 YYZZ= -64.7458 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -23.5621 N-N= 1.280250646474D+02 E-N=-7.095860093549D+02 KE= 1.933377792439D+02 Symmetry A' KE= 1.826647858675D+02 Symmetry A" KE= 1.067299337637D+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 -0.001340877 0.000000000 0.012280028 2 6 0.015116625 0.000000000 -0.001272787 3 6 -0.010088119 -0.000000000 0.028281393 4 8 0.053718852 -0.000000000 -0.007918005 5 1 -0.059726405 -0.000000000 -0.025942224 6 1 0.002461919 -0.001730580 0.000244020 7 1 0.002461919 0.001730580 0.000244020 8 1 -0.001477890 -0.000645293 0.003272456 9 1 -0.001477890 0.000645293 0.003272456 10 1 0.000809523 0.000000000 -0.003533126 11 1 -0.000228829 0.000078059 -0.004464116 12 1 -0.000228829 -0.000078059 -0.004464116 ------------------------------------------------------------------- Cartesian Forces: Max 0.059726405 RMS 0.015429905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064959106 RMS 0.010700907 Search for a local minimum. Step number 1 out of a maximum of 61 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 0.00369 0.03840 0.04896 Eigenvalues --- 0.05007 0.05720 0.05720 0.05774 0.07655 Eigenvalues --- 0.10955 0.11701 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.22065 0.28519 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.59437274D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04960957 RMS(Int)= 0.00070641 Iteration 2 RMS(Cart)= 0.00063453 RMS(Int)= 0.00015923 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00015923 ClnCor: largest displacement from symmetrization is 5.10D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00018 0.00000 0.00061 0.00061 2.91079 R2 2.05980 0.00041 0.00000 0.00114 0.00114 2.06094 R3 2.05980 0.00144 0.00000 0.00397 0.00397 2.06377 R4 2.05980 0.00144 0.00000 0.00397 0.00397 2.06377 R5 2.91018 -0.01223 0.00000 -0.04062 -0.04062 2.86956 R6 2.05980 0.00126 0.00000 0.00346 0.00346 2.06326 R7 2.05980 0.00126 0.00000 0.00346 0.00346 2.06326 R8 2.83459 -0.03386 0.00000 -0.09967 -0.09967 2.73492 R9 2.05980 0.00249 0.00000 0.00684 0.00684 2.06665 R10 2.05980 0.00249 0.00000 0.00684 0.00684 2.06665 R11 1.98421 -0.06496 0.00000 -0.15664 -0.15664 1.82758 A1 1.91063 0.00333 0.00000 0.01793 0.01771 1.92834 A2 1.91063 0.00454 0.00000 0.02631 0.02598 1.93661 A3 1.91063 0.00454 0.00000 0.02631 0.02598 1.93661 A4 1.91063 -0.00409 0.00000 -0.02425 -0.02445 1.88618 A5 1.91063 -0.00409 0.00000 -0.02425 -0.02445 1.88618 A6 1.91063 -0.00423 0.00000 -0.02205 -0.02246 1.88817 A7 1.91063 0.00393 0.00000 0.02317 0.02305 1.93369 A8 1.91063 0.00028 0.00000 0.01144 0.01149 1.92213 A9 1.91063 0.00028 0.00000 0.01144 0.01149 1.92213 A10 1.91063 -0.00176 0.00000 -0.01056 -0.01089 1.89975 A11 1.91063 -0.00176 0.00000 -0.01056 -0.01089 1.89975 A12 1.91063 -0.00096 0.00000 -0.02492 -0.02513 1.88550 A13 1.91063 -0.00699 0.00000 -0.03141 -0.03133 1.87931 A14 1.91063 0.00308 0.00000 0.01798 0.01780 1.92843 A15 1.91063 0.00308 0.00000 0.01798 0.01780 1.92843 A16 1.91063 0.00115 0.00000 -0.00182 -0.00168 1.90895 A17 1.91063 0.00115 0.00000 -0.00182 -0.00168 1.90895 A18 1.91063 -0.00148 0.00000 -0.00091 -0.00122 1.90941 A19 1.91063 -0.00902 0.00000 -0.05129 -0.05129 1.85934 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00042 0.00000 0.00826 0.00835 -1.03885 D3 1.04720 -0.00042 0.00000 -0.00826 -0.00835 1.03885 D4 -1.04720 -0.00019 0.00000 -0.00261 -0.00266 -1.04986 D5 1.04720 0.00023 0.00000 0.00565 0.00569 1.05289 D6 3.14159 -0.00061 0.00000 -0.01086 -0.01101 3.13058 D7 1.04720 0.00019 0.00000 0.00261 0.00266 1.04986 D8 3.14159 0.00061 0.00000 0.01086 0.01101 -3.13058 D9 -1.04720 -0.00023 0.00000 -0.00565 -0.00569 -1.05289 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.00098 0.00000 -0.01045 -0.01059 -1.05779 D12 1.04720 0.00098 0.00000 0.01045 0.01059 1.05779 D13 1.04720 -0.00167 0.00000 -0.02173 -0.02160 1.02559 D14 -3.14159 -0.00265 0.00000 -0.03218 -0.03219 3.10940 D15 -1.04720 -0.00069 0.00000 -0.01127 -0.01101 -1.05821 D16 -1.04720 0.00167 0.00000 0.02173 0.02160 -1.02559 D17 1.04720 0.00069 0.00000 0.01127 0.01101 1.05821 D18 3.14159 0.00265 0.00000 0.03218 0.03219 -3.10940 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 1.04720 -0.00020 0.00000 -0.00167 -0.00177 1.04543 D21 -1.04720 0.00020 0.00000 0.00167 0.00177 -1.04543 Item Value Threshold Converged? Maximum Force 0.064959 0.000450 NO RMS Force 0.010701 0.000300 NO Maximum Displacement 0.205417 0.001800 NO RMS Displacement 0.049350 0.001200 NO Predicted change in Energy=-8.366562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001118 0.000000 0.013535 2 6 0 0.033447 -0.000000 1.553517 3 6 0 1.464060 0.000000 2.062638 4 8 0 1.415747 -0.000000 3.509090 5 1 0 2.333173 0.000000 3.815085 6 1 0 1.993307 -0.892553 1.717305 7 1 0 1.993307 0.892553 1.717305 8 1 0 -0.478515 0.883486 1.940098 9 1 0 -0.478515 -0.883486 1.940098 10 1 0 -1.028299 -0.000000 -0.346622 11 1 0 0.500374 0.884558 -0.387691 12 1 0 0.500374 -0.884558 -0.387691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540322 0.000000 3 C 2.517742 1.518505 0.000000 4 O 3.770952 2.394789 1.447258 0.000000 5 H 4.459850 3.225434 1.956126 0.967111 0.000000 6 H 2.769170 2.159752 1.093622 2.083440 2.304960 7 H 2.769170 2.159752 1.093622 2.083440 2.304960 8 H 2.173072 1.091832 2.137559 2.613524 3.493095 9 H 2.173072 1.091832 2.137559 2.613524 3.493095 10 H 1.090601 2.176657 3.466466 4.565071 5.349701 11 H 1.092100 2.183747 2.777633 4.099420 4.669574 12 H 1.092100 2.183747 2.777633 4.099420 4.669574 6 7 8 9 10 6 H 0.000000 7 H 1.785107 0.000000 8 H 3.051861 2.481859 0.000000 9 H 2.481859 3.051861 1.766972 0.000000 10 H 3.766503 3.766503 2.512350 2.512350 0.000000 11 H 3.133366 2.580682 2.525238 3.082662 1.766626 12 H 2.580682 3.133366 3.082662 2.525238 1.766626 11 12 11 H 0.000000 12 H 1.769116 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.471254 1.206259 -0.000000 2 6 0 0.000000 0.750185 -0.000000 3 6 0 0.094532 -0.765375 0.000000 4 8 0 1.498143 -1.118126 0.000000 5 1 0 1.539065 -2.084371 0.000000 6 1 0 -0.383451 -1.178764 0.892553 7 1 0 -0.383451 -1.178764 -0.892553 8 1 0 0.512858 1.135577 -0.883486 9 1 0 0.512858 1.135577 0.883486 10 1 0 -1.533328 2.295093 -0.000000 11 1 0 -1.994680 0.837122 -0.884558 12 1 0 -1.994680 0.837122 0.884558 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2660385 3.7907895 3.5329833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9770107976 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.44D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390490/Gau-1709528.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.798065 -0.000000 0.000000 -0.602571 Ang= -74.11 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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=113024965. 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) = -194.422868903 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0044 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 -0.002327383 -0.000000000 0.006498289 2 6 0.005673885 -0.000000000 -0.009324712 3 6 -0.007344629 -0.000000000 0.013385789 4 8 0.007982093 0.000000000 -0.006908217 5 1 -0.004710914 0.000000000 0.002099747 6 1 0.001261434 -0.000514363 -0.002312082 7 1 0.001261434 0.000514363 -0.002312082 8 1 -0.000868196 -0.000259821 0.001076168 9 1 -0.000868196 0.000259821 0.001076168 10 1 -0.000169252 0.000000000 -0.001384828 11 1 0.000054862 0.000227249 -0.000947121 12 1 0.000054862 -0.000227249 -0.000947121 ------------------------------------------------------------------- Cartesian Forces: Max 0.013385789 RMS 0.003944621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006365549 RMS 0.001690938 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.05D-03 DEPred=-8.37D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6740D-01 Trust test= 1.08D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.03657 0.04763 Eigenvalues --- 0.05176 0.05444 0.05503 0.05714 0.07912 Eigenvalues --- 0.10886 0.11905 0.13459 0.15606 0.16000 Eigenvalues --- 0.16000 0.16756 0.21489 0.22275 0.28172 Eigenvalues --- 0.28747 0.31386 0.34681 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.40373 RFO step: Lambda=-8.60581423D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05297. Iteration 1 RMS(Cart)= 0.01400340 RMS(Int)= 0.00023271 Iteration 2 RMS(Cart)= 0.00028913 RMS(Int)= 0.00006878 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006878 ClnCor: largest displacement from symmetrization is 7.81D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91079 -0.00317 0.00003 -0.01167 -0.01163 2.89915 R2 2.06094 0.00062 0.00006 0.00185 0.00191 2.06285 R3 2.06377 0.00056 0.00021 0.00163 0.00184 2.06561 R4 2.06377 0.00056 0.00021 0.00163 0.00184 2.06561 R5 2.86956 -0.00014 -0.00215 0.00011 -0.00204 2.86752 R6 2.06326 0.00058 0.00018 0.00170 0.00189 2.06515 R7 2.06326 0.00058 0.00018 0.00170 0.00189 2.06515 R8 2.73492 -0.00491 -0.00528 -0.01464 -0.01992 2.71500 R9 2.06665 0.00176 0.00036 0.00523 0.00559 2.07224 R10 2.06665 0.00176 0.00036 0.00523 0.00559 2.07224 R11 1.82758 -0.00381 -0.00830 -0.00844 -0.01674 1.81084 A1 1.92834 0.00145 0.00094 0.00952 0.01041 1.93875 A2 1.93661 0.00067 0.00138 0.00343 0.00477 1.94139 A3 1.93661 0.00067 0.00138 0.00343 0.00477 1.94139 A4 1.88618 -0.00107 -0.00130 -0.00586 -0.00719 1.87899 A5 1.88618 -0.00107 -0.00130 -0.00586 -0.00719 1.87899 A6 1.88817 -0.00079 -0.00119 -0.00544 -0.00665 1.88152 A7 1.93369 0.00434 0.00122 0.02495 0.02608 1.95976 A8 1.92213 -0.00088 0.00061 -0.00087 -0.00029 1.92183 A9 1.92213 -0.00088 0.00061 -0.00087 -0.00029 1.92183 A10 1.89975 -0.00135 -0.00058 -0.00472 -0.00544 1.89431 A11 1.89975 -0.00135 -0.00058 -0.00472 -0.00544 1.89431 A12 1.88550 0.00000 -0.00133 -0.01487 -0.01627 1.86923 A13 1.87931 0.00218 -0.00166 0.01663 0.01494 1.89425 A14 1.92843 -0.00094 0.00094 -0.00898 -0.00822 1.92021 A15 1.92843 -0.00094 0.00094 -0.00898 -0.00822 1.92021 A16 1.90895 0.00021 -0.00009 0.01126 0.01120 1.92015 A17 1.90895 0.00021 -0.00009 0.01126 0.01120 1.92015 A18 1.90941 -0.00064 -0.00006 -0.02014 -0.02041 1.88900 A19 1.85934 0.00637 -0.00272 0.04312 0.04040 1.89974 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03885 0.00055 0.00044 0.00971 0.01019 -1.02866 D3 1.03885 -0.00055 -0.00044 -0.00971 -0.01019 1.02866 D4 -1.04986 0.00005 -0.00014 0.00114 0.00100 -1.04886 D5 1.05289 0.00059 0.00030 0.01085 0.01119 1.06407 D6 3.13058 -0.00050 -0.00058 -0.00857 -0.00918 3.12140 D7 1.04986 -0.00005 0.00014 -0.00114 -0.00100 1.04886 D8 -3.13058 0.00050 0.00058 0.00857 0.00918 -3.12140 D9 -1.05289 -0.00059 -0.00030 -0.01085 -0.01119 -1.06407 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.05779 0.00103 -0.00056 0.01861 0.01797 -1.03982 D12 1.05779 -0.00103 0.00056 -0.01861 -0.01797 1.03982 D13 1.02559 -0.00076 -0.00114 -0.01156 -0.01267 1.01292 D14 3.10940 0.00027 -0.00171 0.00705 0.00530 3.11469 D15 -1.05821 -0.00179 -0.00058 -0.03017 -0.03065 -1.08886 D16 -1.02559 0.00076 0.00114 0.01156 0.01267 -1.01292 D17 1.05821 0.00179 0.00058 0.03017 0.03065 1.08886 D18 -3.10940 -0.00027 0.00171 -0.00705 -0.00530 -3.11469 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04543 -0.00027 -0.00009 -0.00546 -0.00565 1.03978 D21 -1.04543 0.00027 0.00009 0.00546 0.00565 -1.03978 Item Value Threshold Converged? Maximum Force 0.006366 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.061120 0.001800 NO RMS Displacement 0.013880 0.001200 NO Predicted change in Energy=-4.743893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006155 0.000000 0.012078 2 6 0 0.045540 -0.000000 1.545373 3 6 0 1.468208 0.000000 2.073191 4 8 0 1.422510 -0.000000 3.509180 5 1 0 2.319080 0.000000 3.847428 6 1 0 2.001657 -0.888454 1.714624 7 1 0 2.001657 0.888454 1.714624 8 1 0 -0.470971 0.879040 1.938795 9 1 0 -0.470971 -0.879040 1.938795 10 1 0 -1.037350 -0.000000 -0.346042 11 1 0 0.488188 0.883211 -0.400690 12 1 0 0.488188 -0.883211 -0.400690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534165 0.000000 3 C 2.534153 1.517424 0.000000 4 O 3.777672 2.398455 1.436716 0.000000 5 H 4.485156 3.235497 1.967715 0.958254 0.000000 6 H 2.778366 2.155084 1.096580 2.084512 2.332158 7 H 2.778366 2.155084 1.096580 2.084512 2.332158 8 H 2.168180 1.092830 2.133352 2.612296 3.492847 9 H 2.168180 1.092830 2.133352 2.612296 3.492847 10 H 1.091611 2.179473 3.482888 4.573145 5.371296 11 H 1.093075 2.182466 2.803674 4.115835 4.709430 12 H 1.093075 2.182466 2.803674 4.115835 4.709430 6 7 8 9 10 6 H 0.000000 7 H 1.776908 0.000000 8 H 3.047651 2.482787 0.000000 9 H 2.482787 3.047651 1.758080 0.000000 10 H 3.777732 3.777732 2.512763 2.512763 0.000000 11 H 3.147052 2.600993 2.528476 3.081997 1.763608 12 H 2.600993 3.147052 3.081997 2.528476 1.763608 11 12 11 H 0.000000 12 H 1.766422 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.452611 1.237076 -0.000000 2 6 0 -0.000000 0.743534 0.000000 3 6 0 0.093175 -0.771026 -0.000000 4 8 0 1.480857 -1.143169 0.000000 5 1 0 1.544951 -2.099276 0.000000 6 1 0 -0.404519 -1.177768 0.888454 7 1 0 -0.404519 -1.177768 -0.888454 8 1 0 0.526151 1.123970 -0.879040 9 1 0 0.526151 1.123970 0.879040 10 1 0 -1.496737 2.327795 -0.000000 11 1 0 -1.990858 0.883462 -0.883211 12 1 0 -1.990858 0.883462 0.883211 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6971703 3.7679552 3.5190144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0481971093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.40D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390490/Gau-1709528.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.000000 0.000000 0.007497 Ang= 0.86 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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=113024965. 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) = -194.423357084 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0044 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 0.000326160 -0.000000000 0.002635103 2 6 0.000406133 0.000000000 -0.002625448 3 6 -0.000154197 -0.000000000 0.004446742 4 8 -0.004710363 0.000000000 -0.005022685 5 1 0.004050512 0.000000000 0.001421903 6 1 0.000549055 -0.000229825 -0.000642441 7 1 0.000549055 0.000229825 -0.000642441 8 1 -0.000577250 0.000055144 0.000498760 9 1 -0.000577250 -0.000055144 0.000498760 10 1 0.000002975 0.000000000 0.000172999 11 1 0.000067585 0.000080933 -0.000370627 12 1 0.000067585 -0.000080933 -0.000370627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022685 RMS 0.001689672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004292000 RMS 0.000895967 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.88D-04 DEPred=-4.74D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 8.4853D-01 2.7584D-01 Trust test= 1.03D+00 RLast= 9.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.03484 0.04446 Eigenvalues --- 0.05043 0.05385 0.05415 0.05510 0.08181 Eigenvalues --- 0.10849 0.12113 0.13538 0.14878 0.16000 Eigenvalues --- 0.16070 0.16671 0.21064 0.23240 0.27120 Eigenvalues --- 0.28644 0.30545 0.34697 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34875 0.49490 RFO step: Lambda=-1.39019225D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.06131. Iteration 1 RMS(Cart)= 0.00438942 RMS(Int)= 0.00002179 Iteration 2 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 ClnCor: largest displacement from symmetrization is 8.59D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89915 -0.00208 -0.00071 -0.00840 -0.00911 2.89004 R2 2.06285 -0.00006 0.00012 -0.00004 0.00008 2.06292 R3 2.06561 0.00024 0.00011 0.00087 0.00099 2.06660 R4 2.06561 0.00024 0.00011 0.00087 0.00099 2.06660 R5 2.86752 0.00011 -0.00013 -0.00017 -0.00030 2.86722 R6 2.06515 0.00050 0.00012 0.00166 0.00177 2.06692 R7 2.06515 0.00050 0.00012 0.00166 0.00177 2.06692 R8 2.71500 -0.00358 -0.00122 -0.01399 -0.01521 2.69979 R9 2.07224 0.00066 0.00034 0.00244 0.00278 2.07502 R10 2.07224 0.00066 0.00034 0.00244 0.00278 2.07502 R11 1.81084 0.00429 -0.00103 0.00839 0.00736 1.81820 A1 1.93875 -0.00039 0.00064 -0.00219 -0.00155 1.93721 A2 1.94139 0.00041 0.00029 0.00354 0.00382 1.94521 A3 1.94139 0.00041 0.00029 0.00354 0.00382 1.94521 A4 1.87899 -0.00006 -0.00044 -0.00158 -0.00202 1.87697 A5 1.87899 -0.00006 -0.00044 -0.00158 -0.00202 1.87697 A6 1.88152 -0.00035 -0.00041 -0.00204 -0.00246 1.87906 A7 1.95976 -0.00023 0.00160 0.00220 0.00378 1.96354 A8 1.92183 0.00018 -0.00002 0.00187 0.00185 1.92368 A9 1.92183 0.00018 -0.00002 0.00187 0.00185 1.92368 A10 1.89431 0.00011 -0.00033 0.00054 0.00019 1.89450 A11 1.89431 0.00011 -0.00033 0.00054 0.00019 1.89450 A12 1.86923 -0.00035 -0.00100 -0.00754 -0.00854 1.86069 A13 1.89425 -0.00127 0.00092 -0.00464 -0.00373 1.89052 A14 1.92021 0.00028 -0.00050 0.00035 -0.00016 1.92005 A15 1.92021 0.00028 -0.00050 0.00035 -0.00016 1.92005 A16 1.92015 0.00059 0.00069 0.00495 0.00564 1.92579 A17 1.92015 0.00059 0.00069 0.00495 0.00564 1.92579 A18 1.88900 -0.00045 -0.00125 -0.00587 -0.00714 1.88186 A19 1.89974 -0.00018 0.00248 0.00093 0.00341 1.90315 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02866 0.00011 0.00062 0.00348 0.00411 -1.02455 D3 1.02866 -0.00011 -0.00062 -0.00348 -0.00411 1.02455 D4 -1.04886 -0.00006 0.00006 -0.00110 -0.00104 -1.04989 D5 1.06407 0.00005 0.00069 0.00239 0.00307 1.06715 D6 3.12140 -0.00016 -0.00056 -0.00458 -0.00515 3.11625 D7 1.04886 0.00006 -0.00006 0.00110 0.00104 1.04989 D8 -3.12140 0.00016 0.00056 0.00458 0.00515 -3.11625 D9 -1.06407 -0.00005 -0.00069 -0.00239 -0.00307 -1.06715 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03982 0.00010 0.00110 0.00339 0.00449 -1.03533 D12 1.03982 -0.00010 -0.00110 -0.00339 -0.00449 1.03533 D13 1.01292 -0.00015 -0.00078 -0.00417 -0.00495 1.00797 D14 3.11469 -0.00005 0.00032 -0.00078 -0.00045 3.11424 D15 -1.08886 -0.00025 -0.00188 -0.00756 -0.00944 -1.09829 D16 -1.01292 0.00015 0.00078 0.00417 0.00495 -1.00797 D17 1.08886 0.00025 0.00188 0.00756 0.00944 1.09829 D18 -3.11469 0.00005 -0.00032 0.00078 0.00045 -3.11424 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 1.03978 0.00009 -0.00035 -0.00054 -0.00088 1.03890 D21 -1.03978 -0.00009 0.00035 0.00054 0.00088 -1.03890 Item Value Threshold Converged? Maximum Force 0.004292 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.013377 0.001800 NO RMS Displacement 0.004386 0.001200 NO Predicted change in Energy=-7.121123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005278 0.000000 0.015173 2 6 0 0.048677 -0.000000 1.543565 3 6 0 1.470036 0.000000 2.074451 4 8 0 1.416141 -0.000000 3.502101 5 1 0 2.313146 0.000000 3.850110 6 1 0 2.006241 -0.887344 1.712752 7 1 0 2.006241 0.887344 1.712752 8 1 0 -0.470834 0.877012 1.940156 9 1 0 -0.470834 -0.877012 1.940156 10 1 0 -1.037628 -0.000000 -0.339730 11 1 0 0.486836 0.882840 -0.402410 12 1 0 0.486836 -0.882840 -0.402410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529345 0.000000 3 C 2.533215 1.517267 0.000000 4 O 3.765515 2.388686 1.428667 0.000000 5 H 4.481276 3.232332 1.965655 0.962148 0.000000 6 H 2.777654 2.155935 1.098053 2.082635 2.334496 7 H 2.777654 2.155935 1.098053 2.082635 2.334496 8 H 2.165976 1.093767 2.134049 2.601826 3.488212 9 H 2.165976 1.093767 2.134049 2.601826 3.488212 10 H 1.091652 2.174135 3.480899 4.558580 5.364928 11 H 1.093598 2.181332 2.807300 4.109528 4.711554 12 H 1.093598 2.181332 2.807300 4.109528 4.711554 6 7 8 9 10 6 H 0.000000 7 H 1.774688 0.000000 8 H 3.049683 2.487513 0.000000 9 H 2.487513 3.049683 1.754023 0.000000 10 H 3.776930 3.776930 2.507646 2.507646 0.000000 11 H 3.148976 2.604327 2.530767 3.082503 1.762761 12 H 2.604327 3.148976 3.082503 2.530767 1.762761 11 12 11 H 0.000000 12 H 1.765679 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.446104 1.237983 -0.000000 2 6 0 0.000000 0.740311 0.000000 3 6 0 0.092945 -0.774107 -0.000000 4 8 0 1.474169 -1.139223 0.000000 5 1 0 1.545233 -2.098743 0.000000 6 1 0 -0.409500 -1.181404 0.887344 7 1 0 -0.409500 -1.181404 -0.887344 8 1 0 0.530946 1.121458 -0.877012 9 1 0 0.530946 1.121458 0.877012 10 1 0 -1.484261 2.328968 -0.000000 11 1 0 -1.989132 0.889167 -0.882840 12 1 0 -1.989132 0.889167 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7109633 3.7870474 3.5352864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2528798739 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.36D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390490/Gau-1709528.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000869 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=113024965. 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) = -194.423427151 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0043 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 0.000070196 0.000000000 0.000070572 2 6 -0.000533167 -0.000000000 -0.000573835 3 6 0.000435469 0.000000000 0.000173739 4 8 -0.000364843 0.000000000 0.000515414 5 1 0.000301576 0.000000000 0.000074320 6 1 0.000019965 -0.000031879 -0.000213443 7 1 0.000019965 0.000031879 -0.000213443 8 1 0.000032251 0.000065947 0.000101075 9 1 0.000032251 -0.000065947 0.000101075 10 1 -0.000037985 0.000000000 -0.000007240 11 1 0.000012161 -0.000028476 -0.000014118 12 1 0.000012161 0.000028476 -0.000014118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573835 RMS 0.000201899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591048 RMS 0.000130882 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.01D-05 DEPred=-7.12D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 8.4853D-01 9.7192D-02 Trust test= 9.84D-01 RLast= 3.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.03445 0.04327 Eigenvalues --- 0.05049 0.05314 0.05401 0.05411 0.08173 Eigenvalues --- 0.10719 0.12153 0.13526 0.15165 0.16000 Eigenvalues --- 0.16053 0.17060 0.21230 0.23484 0.27381 Eigenvalues --- 0.28800 0.32532 0.34754 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.35207 0.46187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.73823317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03797 -0.03797 Iteration 1 RMS(Cart)= 0.00070582 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 5.01D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89004 -0.00004 -0.00035 0.00015 -0.00020 2.88984 R2 2.06292 0.00004 0.00000 0.00010 0.00010 2.06302 R3 2.06660 -0.00001 0.00004 -0.00006 -0.00003 2.06658 R4 2.06660 -0.00001 0.00004 -0.00006 -0.00003 2.06658 R5 2.86722 0.00050 -0.00001 0.00169 0.00168 2.86890 R6 2.06692 0.00007 0.00007 0.00016 0.00023 2.06715 R7 2.06692 0.00007 0.00007 0.00016 0.00023 2.06715 R8 2.69979 0.00059 -0.00058 0.00213 0.00155 2.70134 R9 2.07502 0.00011 0.00011 0.00021 0.00031 2.07533 R10 2.07502 0.00011 0.00011 0.00021 0.00031 2.07533 R11 1.81820 0.00031 0.00028 0.00052 0.00080 1.81900 A1 1.93721 -0.00001 -0.00006 -0.00003 -0.00008 1.93712 A2 1.94521 0.00002 0.00015 0.00003 0.00017 1.94539 A3 1.94521 0.00002 0.00015 0.00003 0.00017 1.94539 A4 1.87697 0.00000 -0.00008 0.00010 0.00003 1.87699 A5 1.87697 0.00000 -0.00008 0.00010 0.00003 1.87699 A6 1.87906 -0.00003 -0.00009 -0.00024 -0.00033 1.87872 A7 1.96354 -0.00000 0.00014 -0.00026 -0.00011 1.96343 A8 1.92368 0.00006 0.00007 0.00066 0.00073 1.92441 A9 1.92368 0.00006 0.00007 0.00066 0.00073 1.92441 A10 1.89450 -0.00006 0.00001 -0.00071 -0.00070 1.89380 A11 1.89450 -0.00006 0.00001 -0.00071 -0.00070 1.89380 A12 1.86069 0.00000 -0.00032 0.00035 0.00002 1.86072 A13 1.89052 0.00008 -0.00014 0.00065 0.00051 1.89103 A14 1.92005 -0.00012 -0.00001 -0.00104 -0.00105 1.91900 A15 1.92005 -0.00012 -0.00001 -0.00104 -0.00105 1.91900 A16 1.92579 0.00009 0.00021 0.00107 0.00128 1.92708 A17 1.92579 0.00009 0.00021 0.00107 0.00128 1.92708 A18 1.88186 -0.00001 -0.00027 -0.00072 -0.00099 1.88087 A19 1.90315 -0.00007 0.00013 -0.00083 -0.00070 1.90246 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02455 -0.00004 0.00016 -0.00061 -0.00046 -1.02501 D3 1.02455 0.00004 -0.00016 0.00061 0.00046 1.02501 D4 -1.04989 0.00001 -0.00004 0.00013 0.00009 -1.04980 D5 1.06715 -0.00003 0.00012 -0.00048 -0.00036 1.06678 D6 3.11625 0.00004 -0.00020 0.00075 0.00055 3.11680 D7 1.04989 -0.00001 0.00004 -0.00013 -0.00009 1.04980 D8 -3.11625 -0.00004 0.00020 -0.00075 -0.00055 -3.11680 D9 -1.06715 0.00003 -0.00012 0.00048 0.00036 -1.06678 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03533 0.00009 0.00017 0.00108 0.00125 -1.03407 D12 1.03533 -0.00009 -0.00017 -0.00108 -0.00125 1.03407 D13 1.00797 -0.00003 -0.00019 -0.00017 -0.00036 1.00761 D14 3.11424 0.00006 -0.00002 0.00091 0.00089 3.11513 D15 -1.09829 -0.00012 -0.00036 -0.00125 -0.00161 -1.09990 D16 -1.00797 0.00003 0.00019 0.00017 0.00036 -1.00761 D17 1.09829 0.00012 0.00036 0.00125 0.00161 1.09990 D18 -3.11424 -0.00006 0.00002 -0.00091 -0.00089 -3.11513 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.03890 0.00005 -0.00003 0.00023 0.00019 1.03909 D21 -1.03890 -0.00005 0.00003 -0.00023 -0.00019 -1.03909 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.868542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005221 0.000000 0.014993 2 6 0 0.048038 -0.000000 1.543304 3 6 0 1.470052 0.000000 2.074982 4 8 0 1.416368 -0.000000 3.503460 5 1 0 2.314070 0.000000 3.850845 6 1 0 2.005905 -0.887157 1.711803 7 1 0 2.005905 0.887157 1.711803 8 1 0 -0.471139 0.877116 1.940433 9 1 0 -0.471139 -0.877116 1.940433 10 1 0 -1.037491 -0.000000 -0.340307 11 1 0 0.487116 0.882721 -0.402541 12 1 0 0.487116 -0.882721 -0.402541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529238 0.000000 3 C 2.533769 1.518158 0.000000 4 O 3.767004 2.390511 1.429487 0.000000 5 H 4.482507 3.234137 1.966229 0.962571 0.000000 6 H 2.776840 2.156080 1.098219 2.084380 2.336132 7 H 2.776840 2.156080 1.098219 2.084380 2.336132 8 H 2.166502 1.093887 2.134399 2.602896 3.489469 9 H 2.166502 1.093887 2.134399 2.602896 3.489469 10 H 1.091705 2.174020 3.481579 4.560260 5.366444 11 H 1.093585 2.181352 2.807754 4.110907 4.712563 12 H 1.093585 2.181352 2.807754 4.110907 4.712563 6 7 8 9 10 6 H 0.000000 7 H 1.774314 0.000000 8 H 3.049701 2.487593 0.000000 9 H 2.487593 3.049701 1.754232 0.000000 10 H 3.776303 3.776303 2.508359 2.508359 0.000000 11 H 3.147958 2.603304 2.531366 3.082987 1.762809 12 H 2.603304 3.147958 3.082987 2.531366 1.762809 11 12 11 H 0.000000 12 H 1.765442 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.445991 1.238724 0.000000 2 6 0 0.000000 0.741049 0.000000 3 6 0 0.092787 -0.774271 -0.000000 4 8 0 1.474566 -1.140492 -0.000000 5 1 0 1.544371 -2.100529 -0.000000 6 1 0 -0.411166 -1.180559 0.887157 7 1 0 -0.411166 -1.180559 -0.887157 8 1 0 0.531546 1.121465 -0.877116 9 1 0 0.531546 1.121465 0.877116 10 1 0 -1.484029 2.329765 0.000000 11 1 0 -1.989204 0.889940 -0.882721 12 1 0 -1.989204 0.889940 0.882721 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6991894 3.7842128 3.5325742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2116055705 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.37D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390490/Gau-1709528.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000200 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=113024965. 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) = -194.423428912 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0044 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 0.000023472 -0.000000000 0.000061578 2 6 -0.000161437 -0.000000000 -0.000090093 3 6 0.000107892 -0.000000000 0.000043186 4 8 0.000074801 -0.000000000 -0.000050548 5 1 -0.000081565 -0.000000000 -0.000058880 6 1 -0.000002916 -0.000005368 0.000036920 7 1 -0.000002916 0.000005368 0.000036920 8 1 0.000020925 0.000003517 0.000007827 9 1 0.000020925 -0.000003517 0.000007827 10 1 -0.000004308 0.000000000 -0.000005900 11 1 0.000002564 -0.000001109 0.000005581 12 1 0.000002564 0.000001109 0.000005581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161437 RMS 0.000045415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109752 RMS 0.000029151 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.76D-06 DEPred=-1.87D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-03 DXNew= 8.4853D-01 1.5655D-02 Trust test= 9.43D-01 RLast= 5.22D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.03445 0.04447 Eigenvalues --- 0.05045 0.05355 0.05410 0.05452 0.07875 Eigenvalues --- 0.10900 0.12152 0.13528 0.15154 0.16000 Eigenvalues --- 0.16067 0.16883 0.21250 0.23582 0.25331 Eigenvalues --- 0.28553 0.33284 0.34802 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34853 0.38177 0.48588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.63062158D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99312 -0.00205 0.00893 Iteration 1 RMS(Cart)= 0.00017301 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88984 -0.00007 0.00008 -0.00033 -0.00025 2.88959 R2 2.06302 0.00001 -0.00000 0.00003 0.00002 2.06305 R3 2.06658 -0.00000 -0.00001 0.00000 -0.00001 2.06657 R4 2.06658 -0.00000 -0.00001 0.00000 -0.00001 2.06657 R5 2.86890 0.00009 -0.00001 0.00040 0.00039 2.86930 R6 2.06715 -0.00000 -0.00002 0.00002 -0.00000 2.06715 R7 2.06715 -0.00000 -0.00002 0.00002 -0.00000 2.06715 R8 2.70134 -0.00011 0.00013 -0.00037 -0.00025 2.70109 R9 2.07533 -0.00001 -0.00003 0.00002 -0.00001 2.07533 R10 2.07533 -0.00001 -0.00003 0.00002 -0.00001 2.07533 R11 1.81900 -0.00010 -0.00007 -0.00011 -0.00018 1.81881 A1 1.93712 0.00001 0.00001 0.00007 0.00008 1.93721 A2 1.94539 -0.00001 -0.00004 -0.00002 -0.00005 1.94534 A3 1.94539 -0.00001 -0.00004 -0.00002 -0.00005 1.94534 A4 1.87699 0.00000 0.00002 0.00000 0.00002 1.87702 A5 1.87699 0.00000 0.00002 0.00000 0.00002 1.87702 A6 1.87872 0.00000 0.00002 -0.00005 -0.00002 1.87870 A7 1.96343 -0.00004 -0.00003 -0.00013 -0.00017 1.96326 A8 1.92441 0.00002 -0.00002 0.00019 0.00017 1.92459 A9 1.92441 0.00002 -0.00002 0.00019 0.00017 1.92459 A10 1.89380 -0.00000 0.00000 -0.00016 -0.00016 1.89365 A11 1.89380 -0.00000 0.00000 -0.00016 -0.00016 1.89365 A12 1.86072 0.00000 0.00008 0.00006 0.00014 1.86086 A13 1.89103 -0.00000 0.00003 -0.00004 -0.00001 1.89102 A14 1.91900 0.00002 0.00001 0.00009 0.00010 1.91910 A15 1.91900 0.00002 0.00001 0.00009 0.00010 1.91910 A16 1.92708 -0.00002 -0.00006 -0.00011 -0.00017 1.92691 A17 1.92708 -0.00002 -0.00006 -0.00011 -0.00017 1.92691 A18 1.88087 0.00001 0.00007 0.00007 0.00014 1.88101 A19 1.90246 -0.00005 -0.00003 -0.00019 -0.00022 1.90224 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02501 -0.00001 -0.00003 -0.00016 -0.00019 -1.02520 D3 1.02501 0.00001 0.00003 0.00016 0.00019 1.02520 D4 -1.04980 0.00000 0.00001 0.00004 0.00005 -1.04975 D5 1.06678 -0.00001 -0.00002 -0.00012 -0.00014 1.06664 D6 3.11680 0.00001 0.00004 0.00020 0.00024 3.11704 D7 1.04980 -0.00000 -0.00001 -0.00004 -0.00005 1.04975 D8 -3.11680 -0.00001 -0.00004 -0.00020 -0.00024 -3.11704 D9 -1.06678 0.00001 0.00002 0.00012 0.00014 -1.06664 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03407 -0.00002 -0.00005 -0.00010 -0.00015 -1.03422 D12 1.03407 0.00002 0.00005 0.00010 0.00015 1.03422 D13 1.00761 -0.00000 0.00005 -0.00005 0.00000 1.00762 D14 3.11513 -0.00002 -0.00000 -0.00015 -0.00015 3.11499 D15 -1.09990 0.00001 0.00010 0.00005 0.00015 -1.09975 D16 -1.00761 0.00000 -0.00005 0.00005 -0.00000 -1.00762 D17 1.09990 -0.00001 -0.00010 -0.00005 -0.00015 1.09975 D18 -3.11513 0.00002 0.00000 0.00015 0.00015 -3.11499 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 1.03909 -0.00001 0.00001 -0.00002 -0.00002 1.03907 D21 -1.03909 0.00001 -0.00001 0.00002 0.00002 -1.03907 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-8.153339D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5182 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4295 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 0.9626 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 110.989 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.4625 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.4625 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.5438 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.5438 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.6429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4962 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2608 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2608 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.5068 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.5068 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.6111 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.3481 -DE/DX = 0.0 ! ! A14 A(2,3,6) 109.9509 -DE/DX = 0.0 ! ! A15 A(2,3,7) 109.9509 -DE/DX = 0.0 ! ! A16 A(4,3,6) 110.4133 -DE/DX = 0.0 ! ! A17 A(4,3,7) 110.4133 -DE/DX = 0.0 ! ! A18 A(6,3,7) 107.7658 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0028 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -58.7287 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 58.7287 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -60.1491 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 61.1222 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 178.5795 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 60.1491 -DE/DX = 0.0 ! ! D8 D(12,1,2,8) -178.5795 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -61.1222 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) -59.2481 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 59.2481 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 57.7321 -DE/DX = 0.0 ! ! D14 D(8,2,3,6) 178.484 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -63.0198 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) -57.7321 -DE/DX = 0.0 ! ! D17 D(9,2,3,6) 63.0198 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -178.484 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(6,3,4,5) 59.5354 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -59.5354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005221 0.000000 0.014993 2 6 0 0.048038 -0.000000 1.543304 3 6 0 1.470052 0.000000 2.074982 4 8 0 1.416368 -0.000000 3.503460 5 1 0 2.314070 0.000000 3.850845 6 1 0 2.005905 -0.887157 1.711803 7 1 0 2.005905 0.887157 1.711803 8 1 0 -0.471139 0.877116 1.940433 9 1 0 -0.471139 -0.877116 1.940433 10 1 0 -1.037491 -0.000000 -0.340307 11 1 0 0.487116 0.882721 -0.402541 12 1 0 0.487116 -0.882721 -0.402541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529238 0.000000 3 C 2.533769 1.518158 0.000000 4 O 3.767004 2.390511 1.429487 0.000000 5 H 4.482507 3.234137 1.966229 0.962571 0.000000 6 H 2.776840 2.156080 1.098219 2.084380 2.336132 7 H 2.776840 2.156080 1.098219 2.084380 2.336132 8 H 2.166502 1.093887 2.134399 2.602896 3.489469 9 H 2.166502 1.093887 2.134399 2.602896 3.489469 10 H 1.091705 2.174020 3.481579 4.560260 5.366444 11 H 1.093585 2.181352 2.807754 4.110907 4.712563 12 H 1.093585 2.181352 2.807754 4.110907 4.712563 6 7 8 9 10 6 H 0.000000 7 H 1.774314 0.000000 8 H 3.049701 2.487593 0.000000 9 H 2.487593 3.049701 1.754232 0.000000 10 H 3.776303 3.776303 2.508359 2.508359 0.000000 11 H 3.147958 2.603304 2.531366 3.082987 1.762809 12 H 2.603304 3.147958 3.082987 2.531366 1.762809 11 12 11 H 0.000000 12 H 1.765442 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.445991 1.238724 -0.000000 2 6 0 -0.000000 0.741049 0.000000 3 6 0 0.092787 -0.774271 -0.000000 4 8 0 1.474566 -1.140492 0.000000 5 1 0 1.544371 -2.100529 -0.000000 6 1 0 -0.411166 -1.180559 0.887157 7 1 0 -0.411166 -1.180559 -0.887157 8 1 0 0.531546 1.121465 -0.877116 9 1 0 0.531546 1.121465 0.877116 10 1 0 -1.484029 2.329765 0.000000 11 1 0 -1.989204 0.889940 -0.882721 12 1 0 -1.989204 0.889940 0.882721 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6991894 3.7842128 3.5325742 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12356 -10.21553 -10.16492 -10.16204 -1.02219 Alpha occ. eigenvalues -- -0.78377 -0.67890 -0.59063 -0.51627 -0.48024 Alpha occ. eigenvalues -- -0.43598 -0.41139 -0.37302 -0.36776 -0.34156 Alpha occ. eigenvalues -- -0.33075 -0.27966 Alpha virt. eigenvalues -- 0.00053 0.01045 0.03222 0.03623 0.05358 Alpha virt. eigenvalues -- 0.06890 0.07380 0.08016 0.08976 0.10366 Alpha virt. eigenvalues -- 0.11853 0.13694 0.16250 0.16580 0.17451 Alpha virt. eigenvalues -- 0.17866 0.19704 0.20706 0.21430 0.23140 Alpha virt. eigenvalues -- 0.24969 0.25000 0.26000 0.26564 0.28053 Alpha virt. eigenvalues -- 0.33890 0.35432 0.39483 0.41560 0.41791 Alpha virt. eigenvalues -- 0.42477 0.47333 0.50847 0.51805 0.54637 Alpha virt. eigenvalues -- 0.57921 0.59131 0.59143 0.60301 0.60403 Alpha virt. eigenvalues -- 0.64112 0.66493 0.69058 0.69921 0.72082 Alpha virt. eigenvalues -- 0.73128 0.79198 0.86765 0.87763 0.91238 Alpha virt. eigenvalues -- 0.97502 0.97740 0.99796 1.00168 1.02841 Alpha virt. eigenvalues -- 1.06065 1.14502 1.16048 1.17686 1.22647 Alpha virt. eigenvalues -- 1.23497 1.26432 1.32790 1.33221 1.35541 Alpha virt. eigenvalues -- 1.43922 1.46822 1.51921 1.54215 1.59413 Alpha virt. eigenvalues -- 1.69547 1.70558 1.71908 1.76195 1.77057 Alpha virt. eigenvalues -- 1.88597 1.92102 2.02827 2.04743 2.07315 Alpha virt. eigenvalues -- 2.10777 2.14261 2.21309 2.23351 2.24556 Alpha virt. eigenvalues -- 2.27422 2.30439 2.33789 2.35230 2.38578 Alpha virt. eigenvalues -- 2.39334 2.45652 2.49558 2.51306 2.61788 Alpha virt. eigenvalues -- 2.62500 2.67233 2.69057 2.71202 2.79640 Alpha virt. eigenvalues -- 2.82000 2.86655 2.94511 3.04051 3.21641 Alpha virt. eigenvalues -- 3.22780 3.28791 3.30039 3.36833 3.39357 Alpha virt. eigenvalues -- 3.40981 3.45748 3.46384 3.49391 3.55400 Alpha virt. eigenvalues -- 3.56425 3.57728 3.59099 3.63123 3.69685 Alpha virt. eigenvalues -- 3.93497 4.19385 4.22197 4.24176 4.27122 Alpha virt. eigenvalues -- 4.41042 4.53799 5.01324 5.38316 5.80463 Alpha virt. eigenvalues -- 6.88027 6.99279 7.02164 7.15478 7.32674 Alpha virt. eigenvalues -- 23.88270 23.96466 24.02262 49.94687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077389 0.115188 0.008523 0.029233 -0.004687 -0.004563 2 C 0.115188 5.300584 0.178888 -0.158015 0.024590 -0.059147 3 C 0.008523 0.178888 4.871076 0.263326 -0.016351 0.442587 4 O 0.029233 -0.158015 0.263326 8.145685 0.239804 -0.044962 5 H -0.004687 0.024590 -0.016351 0.239804 0.513155 -0.007625 6 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 0.640219 7 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 -0.064474 8 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 0.008901 9 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 -0.009852 10 H 0.406994 -0.041233 0.014642 -0.000433 0.000027 -0.000298 11 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 -0.000589 12 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 0.004435 7 8 9 10 11 12 1 C -0.004563 -0.034840 -0.034840 0.406994 0.425323 0.425323 2 C -0.059147 0.428361 0.428361 -0.041233 -0.042560 -0.042560 3 C 0.442587 -0.045457 -0.045457 0.014642 -0.011750 -0.011750 4 O -0.044962 0.004147 0.004147 -0.000433 -0.000272 -0.000272 5 H -0.007625 -0.000720 -0.000720 0.000027 -0.000026 -0.000026 6 H -0.064474 0.008901 -0.009852 -0.000298 -0.000589 0.004435 7 H 0.640219 -0.009852 0.008901 -0.000298 0.004435 -0.000589 8 H -0.009852 0.586807 -0.040065 -0.005332 -0.007264 0.007682 9 H 0.008901 -0.040065 0.586807 -0.005332 0.007682 -0.007264 10 H -0.000298 -0.005332 -0.005332 0.571668 -0.029023 -0.029023 11 H 0.004435 -0.007264 0.007682 -0.029023 0.580437 -0.037511 12 H -0.000589 0.007682 -0.007264 -0.029023 -0.037511 0.580437 Mulliken charges: 1 1 C -0.404479 2 C -0.073309 3 C -0.090864 4 O -0.437427 5 H 0.260202 6 H 0.095369 7 H 0.095369 8 H 0.107633 9 H 0.107633 10 H 0.117640 11 H 0.111117 12 H 0.111117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064605 2 C 0.141957 3 C 0.099873 4 O -0.177225 Electronic spatial extent (au): = 385.2378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2816 Y= -0.9153 Z= -0.0000 Tot= 1.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3744 YY= -22.2155 ZZ= -27.0428 XY= -0.8425 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8302 YY= 4.3287 ZZ= -0.4985 XY= -0.8425 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1026 YYY= -17.6150 ZZZ= -0.0000 XYY= 9.2506 XXY= -3.6430 XXZ= -0.0000 XZZ= 0.7553 YZZ= -1.5313 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2557 YYYY= -191.8965 ZZZZ= -49.8913 XXXY= 74.2977 XXXZ= 0.0000 YYYX= 52.5929 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.9969 XXZZ= -47.5199 YYZZ= -47.0639 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 27.0903 N-N= 1.302116055705D+02 E-N=-7.140642356119D+02 KE= 1.935807045546D+02 Symmetry A' KE= 1.829292826488D+02 Symmetry A" KE= 1.065142190572D+01 B after Tr= -0.010565 -0.000000 0.011522 Rot= 0.999999 0.000000 -0.001123 0.000000 Ang= -0.13 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 H,4,B4,3,A3,2,D2,0 H,3,B5,2,A4,1,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.52923842 B2=1.51815793 B3=1.42948665 B4=0.96257144 B5=1.09821928 B6=1.09821928 B7=1.09388734 B8=1.09388734 B9=1.09170462 B10=1.09358458 B11=1.09358458 A1=112.4962158 A2=108.34813331 A3=109.00279369 A4=109.9508579 A5=109.9508579 A6=110.26083845 A7=110.26083845 A8=110.98899558 A9=111.46250059 A10=111.46250059 D1=180. D2=180. D3=-59.24812333 D4=59.24812333 D5=121.27132677 D6=-121.27132677 D7=180. D8=-60.14913506 D9=60.14913506 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H8O1\ESSELMAN\30-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H8O 1-propanol\\0,1\C,-0.00 52212483,0.,0.0149929438\C,0.0480383649,0.,1.5433036297\C,1.4700515136 ,0.,2.0749822089\O,1.4163681729,0.,3.5034604885\H,2.3140695376,0.,3.85 0845048\H,2.0059050649,-0.8871568328,1.711802753\H,2.0059050649,0.8871 568328,1.711802753\H,-0.4711392516,0.8771157509,1.9404334311\H,-0.4711 392516,-0.8771157509,1.9404334311\H,-1.0374909093,0.,-0.3403073782\H,0 .4871160301,0.8827210007,-0.4025413226\H,0.4871160301,-0.8827210007,-0 .4025413226\\Version=ES64L-G16RevC.01\State=1-A'\HF=-194.4234289\RMSD= 2.403e-09\RMSF=4.542e-05\Dipole=0.4917737,0.,-0.3769449\Quadrupole=2.3 497874,-0.3706533,-1.9791342,0.,2.215017,0.\PG=CS [SG(C3H2O1),X(H6)]\\ @ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 5 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:38:13 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-1704971/390490/Gau-1709528.chk" ---------------- C3H8O 1-propanol ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0052212483,0.,0.0149929438 C,0,0.0480383649,0.,1.5433036297 C,0,1.4700515136,0.,2.0749822089 O,0,1.4163681729,0.,3.5034604885 H,0,2.3140695376,0.,3.850845048 H,0,2.0059050649,-0.8871568328,1.711802753 H,0,2.0059050649,0.8871568328,1.711802753 H,0,-0.4711392516,0.8771157509,1.9404334311 H,0,-0.4711392516,-0.8771157509,1.9404334311 H,0,-1.0374909093,0.,-0.3403073782 H,0,0.4871160301,0.8827210007,-0.4025413226 H,0,0.4871160301,-0.8827210007,-0.4025413226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5182 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4295 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0982 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(4,5) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.989 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.4625 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.4625 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 107.5438 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 107.5438 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.6429 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4962 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.2608 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.2608 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.5068 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.5068 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.6111 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.3481 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 109.9509 calculate D2E/DX2 analytically ! ! A15 A(2,3,7) 109.9509 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 110.4133 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 110.4133 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 107.7658 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0028 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,8) -58.7287 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) 58.7287 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -60.1491 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) 61.1222 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 178.5795 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 60.1491 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,8) -178.5795 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,9) -61.1222 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) -59.2481 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 59.2481 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 57.7321 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,6) 178.484 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -63.0198 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,4) -57.7321 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,6) 63.0198 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -178.484 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(6,3,4,5) 59.5354 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -59.5354 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 -0.005221 0.000000 0.014993 2 6 0 0.048038 -0.000000 1.543304 3 6 0 1.470052 0.000000 2.074982 4 8 0 1.416368 -0.000000 3.503460 5 1 0 2.314070 0.000000 3.850845 6 1 0 2.005905 -0.887157 1.711803 7 1 0 2.005905 0.887157 1.711803 8 1 0 -0.471139 0.877116 1.940433 9 1 0 -0.471139 -0.877116 1.940433 10 1 0 -1.037491 -0.000000 -0.340307 11 1 0 0.487116 0.882721 -0.402541 12 1 0 0.487116 -0.882721 -0.402541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529238 0.000000 3 C 2.533769 1.518158 0.000000 4 O 3.767004 2.390511 1.429487 0.000000 5 H 4.482507 3.234137 1.966229 0.962571 0.000000 6 H 2.776840 2.156080 1.098219 2.084380 2.336132 7 H 2.776840 2.156080 1.098219 2.084380 2.336132 8 H 2.166502 1.093887 2.134399 2.602896 3.489469 9 H 2.166502 1.093887 2.134399 2.602896 3.489469 10 H 1.091705 2.174020 3.481579 4.560260 5.366444 11 H 1.093585 2.181352 2.807754 4.110907 4.712563 12 H 1.093585 2.181352 2.807754 4.110907 4.712563 6 7 8 9 10 6 H 0.000000 7 H 1.774314 0.000000 8 H 3.049701 2.487593 0.000000 9 H 2.487593 3.049701 1.754232 0.000000 10 H 3.776303 3.776303 2.508359 2.508359 0.000000 11 H 3.147958 2.603304 2.531366 3.082987 1.762809 12 H 2.603304 3.147958 3.082987 2.531366 1.762809 11 12 11 H 0.000000 12 H 1.765442 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 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 -1.445991 1.238724 0.000000 2 6 0 -0.000000 0.741049 0.000000 3 6 0 0.092787 -0.774271 -0.000000 4 8 0 1.474566 -1.140492 -0.000000 5 1 0 1.544371 -2.100529 -0.000000 6 1 0 -0.411166 -1.180559 0.887157 7 1 0 -0.411166 -1.180559 -0.887157 8 1 0 0.531546 1.121465 -0.877116 9 1 0 0.531546 1.121465 0.877116 10 1 0 -1.484029 2.329765 0.000000 11 1 0 -1.989204 0.889940 -0.882721 12 1 0 -1.989204 0.889940 0.882721 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6991894 3.7842128 3.5325742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 112 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2116055705 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 7.37D-05 NBF= 104 52 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 104 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390490/Gau-1709528.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=113024965. 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) = -194.423428912 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 156 NOA= 17 NOB= 17 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.42264596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=113030325. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 7.88D-15 3.33D-09 XBig12= 2.60D+01 1.43D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.88D-15 3.33D-09 XBig12= 2.21D+00 3.71D-01. 30 vectors produced by pass 2 Test12= 7.88D-15 3.33D-09 XBig12= 3.20D-02 2.59D-02. 30 vectors produced by pass 3 Test12= 7.88D-15 3.33D-09 XBig12= 1.04D-04 3.26D-03. 30 vectors produced by pass 4 Test12= 7.88D-15 3.33D-09 XBig12= 2.17D-07 7.59D-05. 17 vectors produced by pass 5 Test12= 7.88D-15 3.33D-09 XBig12= 2.21D-10 1.93D-06. 4 vectors produced by pass 6 Test12= 7.88D-15 3.33D-09 XBig12= 1.87D-13 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 171 with 30 vectors. Isotropic polarizability for W= 0.000000 43.42 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12356 -10.21553 -10.16492 -10.16204 -1.02219 Alpha occ. eigenvalues -- -0.78377 -0.67890 -0.59063 -0.51627 -0.48024 Alpha occ. eigenvalues -- -0.43598 -0.41139 -0.37302 -0.36776 -0.34156 Alpha occ. eigenvalues -- -0.33075 -0.27966 Alpha virt. eigenvalues -- 0.00053 0.01045 0.03222 0.03623 0.05358 Alpha virt. eigenvalues -- 0.06890 0.07380 0.08016 0.08976 0.10366 Alpha virt. eigenvalues -- 0.11853 0.13694 0.16250 0.16580 0.17451 Alpha virt. eigenvalues -- 0.17866 0.19704 0.20706 0.21430 0.23140 Alpha virt. eigenvalues -- 0.24969 0.25000 0.26000 0.26564 0.28053 Alpha virt. eigenvalues -- 0.33890 0.35432 0.39483 0.41560 0.41791 Alpha virt. eigenvalues -- 0.42477 0.47333 0.50847 0.51805 0.54637 Alpha virt. eigenvalues -- 0.57921 0.59131 0.59143 0.60301 0.60403 Alpha virt. eigenvalues -- 0.64112 0.66493 0.69058 0.69921 0.72082 Alpha virt. eigenvalues -- 0.73128 0.79198 0.86765 0.87763 0.91238 Alpha virt. eigenvalues -- 0.97502 0.97740 0.99796 1.00168 1.02841 Alpha virt. eigenvalues -- 1.06065 1.14502 1.16048 1.17686 1.22647 Alpha virt. eigenvalues -- 1.23497 1.26432 1.32790 1.33221 1.35541 Alpha virt. eigenvalues -- 1.43922 1.46822 1.51921 1.54215 1.59413 Alpha virt. eigenvalues -- 1.69547 1.70558 1.71908 1.76195 1.77057 Alpha virt. eigenvalues -- 1.88597 1.92102 2.02827 2.04743 2.07315 Alpha virt. eigenvalues -- 2.10777 2.14261 2.21309 2.23351 2.24556 Alpha virt. eigenvalues -- 2.27422 2.30439 2.33789 2.35230 2.38578 Alpha virt. eigenvalues -- 2.39334 2.45652 2.49558 2.51306 2.61788 Alpha virt. eigenvalues -- 2.62500 2.67233 2.69057 2.71202 2.79640 Alpha virt. eigenvalues -- 2.82000 2.86655 2.94511 3.04051 3.21641 Alpha virt. eigenvalues -- 3.22780 3.28791 3.30039 3.36833 3.39357 Alpha virt. eigenvalues -- 3.40981 3.45748 3.46384 3.49391 3.55400 Alpha virt. eigenvalues -- 3.56425 3.57728 3.59099 3.63123 3.69685 Alpha virt. eigenvalues -- 3.93497 4.19385 4.22197 4.24176 4.27122 Alpha virt. eigenvalues -- 4.41042 4.53799 5.01324 5.38316 5.80463 Alpha virt. eigenvalues -- 6.88027 6.99279 7.02164 7.15478 7.32674 Alpha virt. eigenvalues -- 23.88270 23.96466 24.02262 49.94687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077389 0.115188 0.008523 0.029233 -0.004687 -0.004563 2 C 0.115188 5.300584 0.178888 -0.158015 0.024590 -0.059147 3 C 0.008523 0.178888 4.871077 0.263326 -0.016351 0.442587 4 O 0.029233 -0.158015 0.263326 8.145685 0.239804 -0.044962 5 H -0.004687 0.024590 -0.016351 0.239804 0.513155 -0.007625 6 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 0.640219 7 H -0.004563 -0.059147 0.442587 -0.044962 -0.007625 -0.064474 8 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 0.008901 9 H -0.034840 0.428361 -0.045457 0.004147 -0.000720 -0.009852 10 H 0.406994 -0.041233 0.014642 -0.000433 0.000027 -0.000298 11 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 -0.000589 12 H 0.425323 -0.042560 -0.011750 -0.000272 -0.000026 0.004435 7 8 9 10 11 12 1 C -0.004563 -0.034840 -0.034840 0.406994 0.425323 0.425323 2 C -0.059147 0.428361 0.428361 -0.041233 -0.042560 -0.042560 3 C 0.442587 -0.045457 -0.045457 0.014642 -0.011750 -0.011750 4 O -0.044962 0.004147 0.004147 -0.000433 -0.000272 -0.000272 5 H -0.007625 -0.000720 -0.000720 0.000027 -0.000026 -0.000026 6 H -0.064474 0.008901 -0.009852 -0.000298 -0.000589 0.004435 7 H 0.640219 -0.009852 0.008901 -0.000298 0.004435 -0.000589 8 H -0.009852 0.586807 -0.040065 -0.005332 -0.007264 0.007682 9 H 0.008901 -0.040065 0.586807 -0.005332 0.007682 -0.007264 10 H -0.000298 -0.005332 -0.005332 0.571668 -0.029023 -0.029023 11 H 0.004435 -0.007264 0.007682 -0.029023 0.580437 -0.037511 12 H -0.000589 0.007682 -0.007264 -0.029023 -0.037511 0.580437 Mulliken charges: 1 1 C -0.404480 2 C -0.073308 3 C -0.090865 4 O -0.437427 5 H 0.260202 6 H 0.095369 7 H 0.095369 8 H 0.107633 9 H 0.107633 10 H 0.117640 11 H 0.111117 12 H 0.111117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064605 2 C 0.141957 3 C 0.099873 4 O -0.177225 APT charges: 1 1 C 0.083510 2 C 0.078693 3 C 0.521605 4 O -0.632196 5 H 0.240450 6 H -0.077052 7 H -0.077052 8 H -0.032530 9 H -0.032530 10 H -0.021941 11 H -0.025479 12 H -0.025479 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010611 2 C 0.013634 3 C 0.367501 4 O -0.391746 Electronic spatial extent (au): = 385.2378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2816 Y= -0.9153 Z= -0.0000 Tot= 1.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3744 YY= -22.2155 ZZ= -27.0428 XY= -0.8425 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8302 YY= 4.3287 ZZ= -0.4985 XY= -0.8425 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1026 YYY= -17.6150 ZZZ= -0.0000 XYY= 9.2506 XXY= -3.6430 XXZ= -0.0000 XZZ= 0.7553 YZZ= -1.5313 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.2556 YYYY= -191.8964 ZZZZ= -49.8913 XXXY= 74.2977 XXXZ= 0.0000 YYYX= 52.5929 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.9969 XXZZ= -47.5199 YYZZ= -47.0639 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 27.0903 N-N= 1.302116055705D+02 E-N=-7.140642361254D+02 KE= 1.935807047903D+02 Symmetry A' KE= 1.829292828221D+02 Symmetry A" KE= 1.065142196819D+01 Exact polarizability: 46.028 -3.991 45.395 0.000 0.000 38.827 Approx polarizability: 58.142 -0.563 57.010 -0.000 -0.000 54.548 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 --- -7.5518 -0.0007 -0.0007 0.0007 7.4080 10.2509 Low frequencies --- 122.1027 226.2608 246.4138 Diagonal vibrational polarizability: 5.5449220 1.9412387 67.0988579 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 -- 122.1027 226.2607 246.4125 Red. masses -- 2.5180 1.0789 1.0922 Frc consts -- 0.0221 0.0325 0.0391 IR Inten -- 7.4472 9.2615 108.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 -0.00 0.00 0.02 0.00 0.00 0.01 2 6 -0.00 -0.00 -0.17 -0.00 -0.00 -0.08 -0.00 -0.00 0.03 3 6 -0.00 -0.00 -0.19 0.00 -0.00 0.01 -0.00 -0.00 -0.05 4 8 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.05 5 1 0.00 0.00 -0.00 0.00 0.00 0.30 0.00 0.00 0.95 6 1 -0.24 -0.02 -0.34 0.03 0.08 0.06 -0.01 -0.04 -0.08 7 1 0.24 0.02 -0.34 -0.03 -0.08 0.06 0.01 0.04 -0.08 8 1 -0.17 0.03 -0.25 -0.06 -0.03 -0.12 0.03 0.05 0.07 9 1 0.17 -0.03 -0.25 0.06 0.03 -0.12 -0.03 -0.05 0.07 10 1 0.00 0.00 0.06 0.00 0.00 0.58 0.00 0.00 -0.13 11 1 -0.24 -0.08 0.33 0.08 0.45 -0.20 -0.03 -0.11 0.07 12 1 0.24 0.08 0.33 -0.08 -0.45 -0.20 0.03 0.11 0.07 4 5 6 A' A' A" Frequencies -- 273.9685 455.4141 767.1244 Red. masses -- 2.5995 4.1717 1.0779 Frc consts -- 0.1150 0.5098 0.3737 IR Inten -- 4.1911 10.9456 1.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 0.00 0.22 -0.19 0.00 -0.00 0.00 -0.02 2 6 0.10 0.18 0.00 0.16 -0.07 -0.00 0.00 0.00 -0.07 3 6 0.05 0.18 -0.00 -0.18 -0.00 0.00 -0.00 -0.00 -0.02 4 8 -0.06 -0.15 -0.00 -0.19 0.26 -0.00 0.00 -0.00 0.01 5 1 -0.32 -0.17 0.00 0.11 0.28 0.00 0.00 -0.00 -0.02 6 1 -0.04 0.28 -0.01 -0.20 0.03 0.01 0.09 0.27 0.15 7 1 -0.04 0.28 0.01 -0.20 0.03 -0.01 -0.09 -0.27 0.15 8 1 0.03 0.25 -0.01 0.23 -0.19 -0.01 0.38 0.26 0.28 9 1 0.03 0.25 0.01 0.23 -0.19 0.01 -0.38 -0.26 0.28 10 1 -0.38 -0.19 -0.00 -0.01 -0.20 0.00 -0.00 0.00 0.12 11 1 0.09 -0.36 0.00 0.29 -0.31 0.01 -0.28 0.05 0.13 12 1 0.09 -0.36 -0.00 0.29 -0.31 -0.01 0.28 -0.05 0.13 7 8 9 A' A" A' Frequencies -- 887.0724 904.5511 1025.1288 Red. masses -- 1.8002 1.1330 4.5901 Frc consts -- 0.8346 0.5462 2.8421 IR Inten -- 5.0319 1.5829 39.9847 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 -0.00 -0.00 0.00 0.06 -0.27 0.03 0.00 2 6 -0.09 -0.11 -0.00 0.00 0.00 0.00 0.29 -0.13 -0.00 3 6 0.08 0.15 -0.00 0.00 -0.00 -0.08 0.27 -0.03 0.00 4 8 -0.03 0.01 0.00 -0.00 -0.00 0.02 -0.22 0.06 0.00 5 1 -0.31 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.09 -0.00 6 1 0.04 0.18 -0.01 0.15 0.35 0.17 0.14 0.09 -0.01 7 1 0.04 0.18 0.01 -0.15 -0.35 0.17 0.14 0.09 0.01 8 1 -0.20 0.05 0.00 -0.22 0.31 0.00 0.31 -0.13 0.01 9 1 -0.20 0.05 -0.00 0.22 -0.31 0.00 0.31 -0.13 -0.01 10 1 0.73 -0.10 0.00 -0.00 -0.00 -0.20 -0.02 0.05 -0.00 11 1 -0.10 0.24 -0.04 0.36 -0.10 -0.13 -0.38 0.23 -0.01 12 1 -0.10 0.24 0.04 -0.36 0.10 -0.13 -0.38 0.23 0.01 10 11 12 A' A' A" Frequencies -- 1053.5040 1091.8526 1182.5945 Red. masses -- 2.8463 1.6408 1.5610 Frc consts -- 1.8613 1.1525 1.2863 IR Inten -- 73.7934 1.8667 0.7900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.00 -0.07 -0.10 0.00 0.00 0.00 0.09 2 6 0.09 -0.17 -0.00 0.12 0.08 -0.00 -0.00 -0.00 -0.13 3 6 -0.18 0.20 -0.00 -0.13 -0.05 0.00 0.00 0.00 0.15 4 8 0.18 -0.01 -0.00 0.05 -0.02 -0.00 -0.00 -0.00 -0.05 5 1 -0.34 -0.06 0.00 0.55 0.01 -0.00 -0.00 -0.00 -0.00 6 1 -0.13 0.21 0.02 -0.21 0.09 0.01 -0.51 -0.02 -0.15 7 1 -0.13 0.21 -0.02 -0.21 0.09 -0.01 0.51 0.02 -0.15 8 1 0.27 -0.45 -0.01 -0.02 0.22 -0.02 0.18 0.23 0.08 9 1 0.27 -0.45 0.01 -0.02 0.22 0.02 -0.18 -0.23 0.08 10 1 -0.17 0.03 -0.00 0.44 -0.07 -0.00 -0.00 0.00 -0.16 11 1 -0.11 -0.01 0.01 -0.21 0.27 -0.05 0.28 -0.04 -0.08 12 1 -0.11 -0.01 -0.01 -0.21 0.27 0.05 -0.28 0.04 -0.08 13 14 15 A' A" A" Frequencies -- 1255.7143 1267.0159 1322.0056 Red. masses -- 1.2752 1.2235 1.0873 Frc consts -- 1.1847 1.1572 1.1196 IR Inten -- 45.1366 0.0116 0.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 0.00 0.00 0.10 -0.00 0.00 -0.04 2 6 -0.05 -0.09 0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.05 3 6 0.06 0.06 0.00 0.00 0.00 -0.03 0.00 -0.00 0.06 4 8 -0.03 -0.04 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.01 5 1 0.75 0.03 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 6 1 -0.17 0.36 0.01 0.39 -0.30 0.03 0.21 -0.40 -0.01 7 1 -0.17 0.36 -0.01 -0.39 0.30 0.03 -0.21 0.40 -0.01 8 1 -0.08 -0.04 0.01 0.35 -0.18 0.04 -0.23 0.47 0.02 9 1 -0.08 -0.04 -0.01 -0.35 0.18 0.04 0.23 -0.47 0.02 10 1 -0.16 0.04 0.00 -0.00 0.00 -0.17 0.00 0.00 0.03 11 1 0.06 -0.13 0.04 0.26 -0.02 -0.07 -0.10 0.02 0.01 12 1 0.06 -0.13 -0.04 -0.26 0.02 -0.07 0.10 -0.02 0.01 16 17 18 A' A' A' Frequencies -- 1350.7331 1415.1841 1449.8695 Red. masses -- 1.4120 1.2461 1.4179 Frc consts -- 1.5178 1.4704 1.7561 IR Inten -- 5.5753 1.5275 3.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.00 -0.13 0.06 0.00 0.03 0.01 0.00 2 6 0.10 -0.13 -0.00 0.03 -0.02 -0.00 0.05 -0.05 0.00 3 6 -0.02 -0.05 0.00 -0.01 0.02 -0.00 -0.07 0.15 0.00 4 8 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 0.00 5 1 -0.32 -0.00 -0.00 0.03 0.00 0.00 0.38 0.00 -0.00 6 1 -0.13 0.09 0.00 0.03 -0.09 -0.02 0.39 -0.44 -0.03 7 1 -0.13 0.09 -0.00 0.03 -0.09 0.02 0.39 -0.44 0.03 8 1 -0.37 0.48 -0.02 -0.05 0.07 -0.01 -0.13 0.10 -0.04 9 1 -0.37 0.48 0.02 -0.05 0.07 0.01 -0.13 0.10 0.04 10 1 -0.22 0.05 -0.00 0.56 0.06 0.00 -0.10 0.01 -0.00 11 1 -0.04 -0.08 0.09 0.43 -0.32 -0.18 -0.13 -0.02 0.10 12 1 -0.04 -0.08 -0.09 0.43 -0.32 0.18 -0.13 -0.02 -0.10 19 20 21 A' A" A' Frequencies -- 1495.3049 1501.3922 1507.9009 Red. masses -- 1.0488 1.0390 1.0914 Frc consts -- 1.3817 1.3799 1.4621 IR Inten -- 1.3190 7.9573 4.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 -0.05 0.01 0.03 0.00 2 6 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 6 1 -0.08 -0.05 -0.07 0.01 -0.02 -0.00 0.18 0.18 0.20 7 1 -0.08 -0.05 0.07 -0.01 0.02 -0.00 0.18 0.18 -0.20 8 1 0.35 0.23 0.33 0.04 -0.00 -0.00 -0.18 -0.20 -0.23 9 1 0.35 0.23 -0.33 -0.04 0.00 -0.00 -0.18 -0.20 0.23 10 1 0.24 0.02 -0.00 0.00 0.00 0.70 0.30 0.03 -0.00 11 1 -0.22 -0.25 0.24 0.18 -0.46 0.05 -0.24 -0.29 0.28 12 1 -0.22 -0.25 -0.24 -0.18 0.46 0.05 -0.24 -0.29 -0.28 22 23 24 A' A' A" Frequencies -- 1523.6241 2970.2991 2995.7698 Red. masses -- 1.0882 1.0542 1.1070 Frc consts -- 1.4883 5.4798 5.8535 IR Inten -- 4.8180 56.2667 38.7009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 3 6 -0.06 -0.04 0.00 0.05 0.04 -0.00 -0.00 -0.00 -0.09 4 8 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 6 1 0.41 0.26 0.37 -0.30 -0.25 0.58 -0.31 -0.27 0.56 7 1 0.41 0.26 -0.37 -0.30 -0.25 -0.58 0.31 0.27 0.56 8 1 0.15 0.16 0.18 0.02 0.01 -0.04 0.08 0.05 -0.12 9 1 0.15 0.16 -0.18 0.02 0.01 0.04 -0.08 -0.05 -0.12 10 1 -0.09 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.11 0.09 -0.11 0.02 0.01 0.03 0.00 -0.00 -0.00 12 1 0.11 0.09 0.11 0.02 0.01 -0.03 -0.00 0.00 -0.00 25 26 27 A' A' A" Frequencies -- 3020.3666 3029.1023 3055.6253 Red. masses -- 1.0378 1.0577 1.1033 Frc consts -- 5.5780 5.7178 6.0695 IR Inten -- 22.8666 37.2758 2.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.06 2 6 0.01 0.01 0.00 0.05 0.04 -0.00 -0.00 -0.00 -0.07 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.01 0.01 -0.02 -0.02 -0.02 0.04 -0.05 -0.05 0.09 7 1 0.01 0.01 0.02 -0.02 -0.02 -0.04 0.05 0.05 0.09 8 1 -0.07 -0.05 0.12 -0.32 -0.23 0.56 -0.27 -0.20 0.44 9 1 -0.07 -0.05 -0.12 -0.32 -0.23 -0.56 0.27 0.20 0.44 10 1 0.00 -0.42 -0.00 0.00 0.20 0.00 -0.00 0.00 0.02 11 1 0.30 0.20 0.51 -0.05 -0.04 -0.08 -0.21 -0.14 -0.34 12 1 0.30 0.20 -0.51 -0.05 -0.04 0.08 0.21 0.14 -0.34 28 29 30 A" A' A' Frequencies -- 3081.7206 3088.9647 3838.0278 Red. masses -- 1.1037 1.0998 1.0666 Frc consts -- 6.1759 6.1830 9.2571 IR Inten -- 69.7321 34.0300 29.2265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.02 -0.09 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.01 -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 0.01 -0.06 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 0.99 0.00 6 1 -0.04 -0.04 0.07 0.00 0.00 -0.01 -0.00 0.00 -0.00 7 1 0.04 0.04 0.07 0.00 0.00 0.01 -0.00 0.00 0.00 8 1 -0.20 -0.15 0.33 0.04 0.03 -0.07 -0.00 0.00 -0.00 9 1 0.20 0.15 0.33 0.04 0.03 0.07 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.02 -0.03 0.89 0.00 0.00 0.00 -0.00 11 1 0.28 0.18 0.45 0.15 0.08 0.26 0.00 0.00 0.00 12 1 -0.28 -0.18 0.45 0.15 0.08 -0.26 0.00 0.00 -0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.595356 476.913243 510.885572 X 0.717699 0.696353 0.000000 Y -0.696353 0.717699 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28136 0.18161 0.16954 Rotational constants (GHZ): 26.69919 3.78421 3.53257 Zero-point vibrational energy 283542.5 (Joules/Mol) 67.76829 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 175.68 325.54 354.53 394.18 655.24 (Kelvin) 1103.72 1276.30 1301.45 1474.93 1515.76 1570.93 1701.49 1806.69 1822.95 1902.07 1943.40 2036.13 2086.04 2151.41 2160.17 2169.53 2192.16 4273.60 4310.24 4345.63 4358.20 4396.36 4433.91 4444.33 5522.07 Zero-point correction= 0.107996 (Hartree/Particle) Thermal correction to Energy= 0.113630 Thermal correction to Enthalpy= 0.114574 Thermal correction to Gibbs Free Energy= 0.080093 Sum of electronic and zero-point Energies= -194.315433 Sum of electronic and thermal Energies= -194.309799 Sum of electronic and thermal Enthalpies= -194.308855 Sum of electronic and thermal Free Energies= -194.343336 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.304 18.509 72.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.314 Vibrational 69.526 12.548 10.059 Vibration 1 0.610 1.931 3.067 Vibration 2 0.650 1.801 1.908 Vibration 3 0.661 1.769 1.756 Vibration 4 0.676 1.721 1.571 Vibration 5 0.814 1.349 0.780 Q Log10(Q) Ln(Q) Total Bot 0.144477D-36 -36.840201 -84.827697 Total V=0 0.682814D+13 12.834302 29.552073 Vib (Bot) 0.171913D-48 -48.764691 -112.284851 Vib (Bot) 1 0.167283D+01 0.223452 0.514516 Vib (Bot) 2 0.871906D+00 -0.059530 -0.137074 Vib (Bot) 3 0.793390D+00 -0.100513 -0.231440 Vib (Bot) 4 0.703979D+00 -0.152440 -0.351007 Vib (Bot) 5 0.374892D+00 -0.426093 -0.981116 Vib (V=0) 0.812478D+01 0.909812 2.094919 Vib (V=0) 1 0.224595D+01 0.351401 0.809131 Vib (V=0) 2 0.150510D+01 0.177565 0.408857 Vib (V=0) 3 0.143780D+01 0.157698 0.363114 Vib (V=0) 4 0.136347D+01 0.134647 0.310035 Vib (V=0) 5 0.112494D+01 0.051128 0.117726 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182938D+08 7.262305 16.722075 Rotational 0.459394D+05 4.662186 10.735079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023473 -0.000000000 0.000061612 2 6 -0.000161458 -0.000000000 -0.000090062 3 6 0.000107879 0.000000000 0.000043184 4 8 0.000074805 -0.000000000 -0.000050541 5 1 -0.000081569 -0.000000000 -0.000058887 6 1 -0.000002910 -0.000005371 0.000036917 7 1 -0.000002910 0.000005371 0.000036917 8 1 0.000020934 0.000003506 0.000007817 9 1 0.000020934 -0.000003506 0.000007817 10 1 -0.000004322 -0.000000000 -0.000005910 11 1 0.000002573 -0.000001094 0.000005568 12 1 0.000002573 0.000001094 0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161458 RMS 0.000045416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109752 RMS 0.000029151 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 --- 0.00168 0.00203 0.00295 0.03473 0.03882 Eigenvalues --- 0.04533 0.04564 0.04892 0.06243 0.06799 Eigenvalues --- 0.10084 0.10260 0.12089 0.13276 0.13877 Eigenvalues --- 0.15619 0.15965 0.18075 0.24081 0.28431 Eigenvalues --- 0.29828 0.31147 0.31572 0.32514 0.32885 Eigenvalues --- 0.33130 0.33590 0.34171 0.37003 0.53016 Angle between quadratic step and forces= 45.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020521 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.94D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88984 -0.00007 0.00000 -0.00029 -0.00029 2.88955 R2 2.06302 0.00001 0.00000 0.00003 0.00003 2.06305 R3 2.06658 -0.00000 0.00000 -0.00000 -0.00000 2.06657 R4 2.06658 -0.00000 0.00000 -0.00000 -0.00000 2.06657 R5 2.86890 0.00009 0.00000 0.00043 0.00043 2.86933 R6 2.06715 -0.00000 0.00000 -0.00003 -0.00003 2.06712 R7 2.06715 -0.00000 0.00000 -0.00003 -0.00003 2.06712 R8 2.70134 -0.00011 0.00000 -0.00026 -0.00026 2.70108 R9 2.07533 -0.00001 0.00000 -0.00003 -0.00003 2.07530 R10 2.07533 -0.00001 0.00000 -0.00003 -0.00003 2.07530 R11 1.81900 -0.00010 0.00000 -0.00018 -0.00018 1.81882 A1 1.93712 0.00001 0.00000 0.00017 0.00017 1.93730 A2 1.94539 -0.00001 0.00000 -0.00006 -0.00006 1.94532 A3 1.94539 -0.00001 0.00000 -0.00006 -0.00006 1.94532 A4 1.87699 0.00000 0.00000 -0.00001 -0.00001 1.87698 A5 1.87699 0.00000 0.00000 -0.00001 -0.00001 1.87698 A6 1.87872 0.00000 0.00000 -0.00003 -0.00003 1.87870 A7 1.96343 -0.00004 0.00000 -0.00023 -0.00023 1.96320 A8 1.92441 0.00002 0.00000 0.00026 0.00026 1.92467 A9 1.92441 0.00002 0.00000 0.00026 0.00026 1.92467 A10 1.89380 -0.00000 0.00000 -0.00023 -0.00023 1.89357 A11 1.89380 -0.00000 0.00000 -0.00023 -0.00023 1.89357 A12 1.86072 0.00000 0.00000 0.00020 0.00020 1.86091 A13 1.89103 -0.00000 0.00000 -0.00005 -0.00005 1.89098 A14 1.91900 0.00002 0.00000 0.00007 0.00007 1.91907 A15 1.91900 0.00002 0.00000 0.00007 0.00007 1.91907 A16 1.92708 -0.00002 0.00000 -0.00017 -0.00017 1.92690 A17 1.92708 -0.00002 0.00000 -0.00017 -0.00017 1.92690 A18 1.88087 0.00001 0.00000 0.00026 0.00026 1.88113 A19 1.90246 -0.00005 0.00000 -0.00019 -0.00019 1.90227 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02501 -0.00001 0.00000 -0.00028 -0.00028 -1.02529 D3 1.02501 0.00001 0.00000 0.00028 0.00028 1.02529 D4 -1.04980 0.00000 0.00000 0.00006 0.00006 -1.04974 D5 1.06678 -0.00001 0.00000 -0.00022 -0.00022 1.06657 D6 3.11680 0.00001 0.00000 0.00034 0.00034 3.11714 D7 1.04980 -0.00000 0.00000 -0.00006 -0.00006 1.04974 D8 -3.11680 -0.00001 0.00000 -0.00034 -0.00034 -3.11714 D9 -1.06678 0.00001 0.00000 0.00022 0.00022 -1.06657 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.03407 -0.00002 0.00000 -0.00020 -0.00020 -1.03428 D12 1.03407 0.00002 0.00000 0.00020 0.00020 1.03428 D13 1.00761 -0.00000 0.00000 -0.00001 -0.00001 1.00761 D14 3.11513 -0.00002 0.00000 -0.00021 -0.00021 3.11492 D15 -1.09990 0.00001 0.00000 0.00019 0.00019 -1.09971 D16 -1.00761 0.00000 0.00000 0.00001 0.00001 -1.00761 D17 1.09990 -0.00001 0.00000 -0.00019 -0.00019 1.09971 D18 -3.11513 0.00002 0.00000 0.00021 0.00021 -3.11492 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.03909 -0.00001 0.00000 0.00005 0.00005 1.03914 D21 -1.03909 0.00001 0.00000 -0.00005 -0.00005 -1.03914 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-9.367918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5182 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4295 -DE/DX = -0.0001 ! ! R9 R(3,6) 1.0982 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,5) 0.9626 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 110.989 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.4625 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.4625 -DE/DX = 0.0 ! ! A4 A(10,1,11) 107.5438 -DE/DX = 0.0 ! ! A5 A(10,1,12) 107.5438 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.6429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4962 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2608 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2608 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.5068 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.5068 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.6111 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.3481 -DE/DX = 0.0 ! ! A14 A(2,3,6) 109.9509 -DE/DX = 0.0 ! ! A15 A(2,3,7) 109.9509 -DE/DX = 0.0 ! ! A16 A(4,3,6) 110.4133 -DE/DX = 0.0 ! ! A17 A(4,3,7) 110.4133 -DE/DX = 0.0 ! ! A18 A(6,3,7) 107.7658 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0028 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) -58.7287 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 58.7287 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -60.1491 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 61.1222 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 178.5795 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 60.1491 -DE/DX = 0.0 ! ! D8 D(12,1,2,8) -178.5795 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -61.1222 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) -59.2481 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 59.2481 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 57.7321 -DE/DX = 0.0 ! ! D14 D(8,2,3,6) 178.484 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -63.0198 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) -57.7321 -DE/DX = 0.0 ! ! D17 D(9,2,3,6) 63.0198 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -178.484 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(6,3,4,5) 59.5354 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -59.5354 -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 0.619620D+00 0.157492D+01 0.525335D+01 x 0.491774D+00 0.124996D+01 0.416943D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.376945D+00 -0.958097D+00 -0.319587D+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 0.434168D+02 0.643370D+01 0.715846D+01 aniso 0.977102D+01 0.144792D+01 0.161102D+01 xx 0.432182D+02 0.640427D+01 0.712571D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.388272D+02 0.575360D+01 0.640174D+01 zx 0.313204D+01 0.464120D+00 0.516403D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.482049D+02 0.714322D+01 0.794791D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01648430 -0.00000000 -0.02506699 6 2.36990195 -0.00000000 -1.70215105 6 4.80208667 -0.00000000 -0.18061228 8 6.88283088 -0.00000000 -1.90332293 1 8.43585292 -0.00000000 -0.95629050 1 4.87340664 1.67648344 1.04058654 1 4.87340664 -1.67648344 1.04058654 1 2.36867220 -1.65750855 -2.93736869 1 2.36867220 1.65750855 -2.93736869 1 -1.70311124 0.00000000 -1.16482749 1 -0.04374493 -1.66810094 1.19335221 1 -0.04374493 1.66810094 1.19335221 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.619620D+00 0.157492D+01 0.525335D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.619620D+00 0.157492D+01 0.525335D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.434168D+02 0.643370D+01 0.715846D+01 aniso 0.977102D+01 0.144792D+01 0.161102D+01 xx 0.493838D+02 0.731793D+01 0.814229D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.388272D+02 0.575360D+01 0.640174D+01 zx -0.159394D+01 -0.236197D+00 -0.262805D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.420392D+02 0.622957D+01 0.693133D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H8O1\ESSELMAN\30-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H8O 1-propanol\\0,1\C,-0.0052212483,0.,0.0149929438\C,0 .0480383649,0.,1.5433036297\C,1.4700515136,0.,2.0749822089\O,1.4163681 729,0.,3.5034604885\H,2.3140695376,0.,3.850845048\H,2.0059050649,-0.88 71568328,1.711802753\H,2.0059050649,0.8871568328,1.711802753\H,-0.4711 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257,0.00000109,-0.00000557,-0.00000257,-0.00000109,-0.00000557\\\@ The archive entry for this job was punched. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:38:35 2026.