Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387898/Gau-1255224.inp" -scrdir="/scratch/webmo-1704971/387898/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1255225. 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 18-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; ------------------ C2H6O anti ethanol ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 -60. D6 60. 7 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(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -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= 43 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 8 0 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 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 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127933 2.432612 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 1.779963 7 H 1.090000 2.163046 3.426188 4.229452 2.488748 8 H 1.090000 2.163046 2.716389 3.678079 2.488748 9 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.237151 -0.356922 0.000000 2 6 0 -0.000000 0.560171 0.000000 3 8 0 -1.243857 -0.278173 -0.000000 4 1 0 -2.087369 0.347117 -0.000000 5 1 0 0.014112 1.189324 0.889981 6 1 0 0.014112 1.189324 -0.889981 7 1 0 2.141020 0.252275 0.000000 8 1 0 1.223039 -0.986075 0.889981 9 1 0 1.223039 -0.986075 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6915182 8.6642372 7.5984282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.4850689603 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.37D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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) = -155.089347901 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12876 -10.22240 -10.16422 -0.98593 -0.75088 Alpha occ. eigenvalues -- -0.61424 -0.49864 -0.46733 -0.40046 -0.38870 Alpha occ. eigenvalues -- -0.37233 -0.33541 -0.27912 Alpha virt. eigenvalues -- -0.00655 0.01861 0.03332 0.04415 0.06654 Alpha virt. eigenvalues -- 0.07620 0.08049 0.11939 0.13608 0.14786 Alpha virt. eigenvalues -- 0.15198 0.17393 0.17988 0.18816 0.22095 Alpha virt. eigenvalues -- 0.23797 0.24246 0.24633 0.29536 0.33580 Alpha virt. eigenvalues -- 0.39576 0.42360 0.44325 0.46158 0.47069 Alpha virt. eigenvalues -- 0.49599 0.55690 0.57682 0.58462 0.61634 Alpha virt. eigenvalues -- 0.63751 0.67899 0.68646 0.72295 0.80128 Alpha virt. eigenvalues -- 0.89107 0.90555 0.99016 0.99248 0.99950 Alpha virt. eigenvalues -- 1.06780 1.07068 1.13351 1.18795 1.22759 Alpha virt. eigenvalues -- 1.25872 1.31041 1.32380 1.45118 1.46955 Alpha virt. eigenvalues -- 1.52871 1.55843 1.66036 1.70460 1.74519 Alpha virt. eigenvalues -- 1.76755 1.80011 1.94556 2.01199 2.03077 Alpha virt. eigenvalues -- 2.14678 2.15500 2.18852 2.20974 2.27572 Alpha virt. eigenvalues -- 2.34179 2.36121 2.37841 2.43341 2.45049 Alpha virt. eigenvalues -- 2.57040 2.65988 2.67272 2.70078 2.72882 Alpha virt. eigenvalues -- 2.80927 2.86470 3.12446 3.22519 3.22869 Alpha virt. eigenvalues -- 3.23946 3.33496 3.39700 3.40298 3.44107 Alpha virt. eigenvalues -- 3.46042 3.51785 3.55540 3.87669 4.19808 Alpha virt. eigenvalues -- 4.22580 4.24945 4.40737 5.00101 5.24905 Alpha virt. eigenvalues -- 5.53937 6.86325 6.97661 6.99799 7.12204 Alpha virt. eigenvalues -- 7.33849 23.86165 23.99587 49.90183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071634 0.223062 -0.097995 0.016330 -0.057485 -0.057485 2 C 0.223062 4.817117 0.248284 -0.017637 0.438096 0.438096 3 O -0.097995 0.248284 8.153799 0.236006 -0.042598 -0.042598 4 H 0.016330 -0.017637 0.236006 0.514286 -0.005673 -0.005673 5 H -0.057485 0.438096 -0.042598 -0.005673 0.626618 -0.056330 6 H -0.057485 0.438096 -0.042598 -0.005673 -0.056330 0.626618 7 H 0.402038 -0.033511 0.007724 -0.000483 -0.003222 -0.003222 8 H 0.415731 -0.041421 0.000351 -0.000129 -0.008075 0.008293 9 H 0.415731 -0.041421 0.000351 -0.000129 0.008293 -0.008075 7 8 9 1 C 0.402038 0.415731 0.415731 2 C -0.033511 -0.041421 -0.041421 3 O 0.007724 0.000351 0.000351 4 H -0.000483 -0.000129 -0.000129 5 H -0.003222 -0.008075 0.008293 6 H -0.003222 0.008293 -0.008075 7 H 0.573037 -0.028286 -0.028286 8 H -0.028286 0.558298 -0.028505 9 H -0.028286 -0.028505 0.558298 Mulliken charges: 1 1 C -0.331562 2 C -0.030666 3 O -0.463323 4 H 0.263101 5 H 0.100376 6 H 0.100376 7 H 0.114212 8 H 0.123742 9 H 0.123742 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030135 2 C 0.170086 3 O -0.200222 Electronic spatial extent (au): = 203.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2983 Y= 1.8038 Z= -0.0000 Tot= 1.8283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7298 YY= -20.5134 ZZ= -20.5091 XY= -2.5888 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8543 YY= -0.9293 ZZ= -0.9250 XY= -2.5888 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6469 YYY= 0.2260 ZZZ= 0.0000 XYY= -1.1734 XXY= 5.0902 XXZ= -0.0000 XZZ= -0.6431 YZZ= 0.2102 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.8772 YYYY= -62.5559 ZZZZ= -35.2649 XXXY= 0.8721 XXXZ= -0.0000 YYYX= 5.5842 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -39.1388 XXZZ= -36.9055 YYZZ= -14.6382 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8052 N-N= 7.948506896028D+01 E-N=-5.215421183816D+02 KE= 1.541968886414D+02 Symmetry A' KE= 1.455280446384D+02 Symmetry A" KE= 8.668844002999D+00 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 0.008418089 0.000000000 0.018212487 2 6 0.023079154 -0.000000000 0.000178098 3 8 -0.025528269 -0.000000000 0.046267029 4 1 -0.004830788 -0.000000000 -0.065104640 5 1 -0.000114270 0.001300021 0.002871797 6 1 -0.000114270 -0.001300021 0.002871797 7 1 -0.000913985 0.000000000 -0.000482015 8 1 0.000002169 -0.000279022 -0.002407277 9 1 0.000002169 0.000279022 -0.002407277 ------------------------------------------------------------------- Cartesian Forces: Max 0.065104640 RMS 0.017237162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065104470 RMS 0.013399309 Search for a local minimum. Step number 1 out of a maximum of 43 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 0.00369 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-1.59203961D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05958353 RMS(Int)= 0.00074923 Iteration 2 RMS(Cart)= 0.00068306 RMS(Int)= 0.00021829 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00021828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021828 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01292 0.00000 -0.04289 -0.04289 2.86728 R2 2.05980 0.00102 0.00000 0.00281 0.00281 2.06261 R3 2.05980 0.00058 0.00000 0.00158 0.00158 2.06138 R4 2.05980 0.00058 0.00000 0.00158 0.00158 2.06138 R5 2.83459 -0.03490 0.00000 -0.10275 -0.10275 2.73184 R6 2.05980 0.00207 0.00000 0.00569 0.00569 2.06549 R7 2.05980 0.00207 0.00000 0.00569 0.00569 2.06549 R8 1.98421 -0.06510 0.00000 -0.15700 -0.15700 1.82722 A1 1.91063 -0.00092 0.00000 -0.00661 -0.00658 1.90406 A2 1.91063 0.00296 0.00000 0.01750 0.01740 1.92804 A3 1.91063 0.00296 0.00000 0.01750 0.01740 1.92804 A4 1.91063 -0.00123 0.00000 -0.00837 -0.00833 1.90230 A5 1.91063 -0.00123 0.00000 -0.00837 -0.00833 1.90230 A6 1.91063 -0.00253 0.00000 -0.01165 -0.01187 1.89876 A7 1.91063 -0.01039 0.00000 -0.04683 -0.04665 1.86398 A8 1.91063 0.00445 0.00000 0.02569 0.02529 1.93592 A9 1.91063 0.00445 0.00000 0.02569 0.02529 1.93592 A10 1.91063 0.00179 0.00000 -0.00206 -0.00177 1.90886 A11 1.91063 0.00179 0.00000 -0.00206 -0.00177 1.90886 A12 1.91063 -0.00209 0.00000 -0.00042 -0.00106 1.90958 A13 1.91063 -0.00959 0.00000 -0.05449 -0.05449 1.85614 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00144 0.00000 -0.01547 -0.01575 -1.06295 D3 1.04720 0.00144 0.00000 0.01547 0.01575 1.06295 D4 -1.04720 -0.00026 0.00000 -0.00358 -0.00365 -1.05085 D5 1.04720 -0.00171 0.00000 -0.01905 -0.01940 1.02780 D6 3.14159 0.00118 0.00000 0.01189 0.01210 -3.12949 D7 1.04720 0.00026 0.00000 0.00358 0.00365 1.05085 D8 3.14159 -0.00118 0.00000 -0.01189 -0.01210 3.12949 D9 -1.04720 0.00171 0.00000 0.01905 0.01940 -1.02780 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 -0.00018 0.00000 -0.00152 -0.00172 1.04547 D12 -1.04720 0.00018 0.00000 0.00152 0.00172 -1.04547 Item Value Threshold Converged? Maximum Force 0.065104 0.000450 NO RMS Force 0.013399 0.000300 NO Maximum Displacement 0.247571 0.001800 NO RMS Displacement 0.059206 0.001200 NO Predicted change in Energy=-8.331933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022379 -0.000000 0.034333 2 6 0 -0.003071 -0.000000 1.551421 3 8 0 1.373669 0.000000 1.992363 4 1 0 1.349876 0.000000 2.958991 5 1 0 -0.506038 0.892108 1.933317 6 1 0 -0.506038 -0.892108 1.933317 7 1 0 -1.002921 -0.000000 -0.339970 8 1 0 0.536454 0.886910 -0.338552 9 1 0 0.536454 -0.886910 -0.338552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517301 0.000000 3 O 2.379048 1.445629 0.000000 4 H 3.211834 1.952362 0.966921 0.000000 5 H 2.163613 1.093013 2.081500 2.300496 0.000000 6 H 2.163613 1.093013 2.081500 2.300496 1.784216 7 H 1.091486 2.139407 3.329858 4.052012 2.492104 8 H 1.090837 2.156315 2.630723 3.510278 2.499640 9 H 1.090837 2.156315 2.630723 3.510278 3.068074 6 7 8 9 6 H 0.000000 7 H 2.492104 0.000000 8 H 3.068074 1.776594 0.000000 9 H 2.499640 1.776594 1.773819 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.178911 -0.388936 0.000000 2 6 0 -0.000000 0.566246 0.000000 3 8 0 -1.195841 -0.246040 0.000000 4 1 0 -1.942325 0.368531 0.000000 5 1 0 0.009316 1.197699 0.892108 6 1 0 0.009316 1.197699 -0.892108 7 1 0 2.105649 0.187691 0.000000 8 1 0 1.155652 -1.023582 0.886910 9 1 0 1.155652 -1.023582 -0.886910 --------------------------------------------------------------------- Rotational constants (GHZ): 34.4758145 9.3777078 8.1288441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5330639015 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387898/Gau-1255225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999921 -0.000000 -0.000000 0.012540 Ang= 1.44 deg. Initial guess orbital symmetries: Occupied (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') 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=39005246. 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) = -155.097977420 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 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 -0.004314430 0.000000000 0.003984995 2 6 0.014041703 0.000000000 -0.004352199 3 8 -0.008557047 -0.000000000 0.006604706 4 1 0.004152700 -0.000000000 -0.003280194 5 1 -0.002555319 0.000531857 0.000176080 6 1 -0.002555319 -0.000531857 0.000176080 7 1 -0.000165558 -0.000000000 -0.002772672 8 1 -0.000023365 0.000026401 -0.000268398 9 1 -0.000023365 -0.000026401 -0.000268398 ------------------------------------------------------------------- Cartesian Forces: Max 0.014041703 RMS 0.003929961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007437136 RMS 0.002032479 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.63D-03 DEPred=-8.33D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4383D-01 Trust test= 1.04D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05262 0.05549 0.05692 Eigenvalues --- 0.05708 0.10848 0.13392 0.15824 0.16000 Eigenvalues --- 0.16000 0.16693 0.22599 0.28549 0.31640 Eigenvalues --- 0.34695 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.39385 RFO step: Lambda=-8.61652956D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00509. Iteration 1 RMS(Cart)= 0.01263904 RMS(Int)= 0.00021419 Iteration 2 RMS(Cart)= 0.00025846 RMS(Int)= 0.00009104 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009104 ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86728 -0.00075 -0.00022 -0.00487 -0.00509 2.86220 R2 2.06261 0.00111 0.00001 0.00333 0.00335 2.06596 R3 2.06138 0.00010 0.00001 0.00038 0.00039 2.06177 R4 2.06138 0.00010 0.00001 0.00038 0.00039 2.06177 R5 2.73184 -0.00318 -0.00052 -0.01521 -0.01573 2.71611 R6 2.06549 0.00167 0.00003 0.00511 0.00514 2.07063 R7 2.06549 0.00167 0.00003 0.00511 0.00514 2.07063 R8 1.82722 -0.00338 -0.00080 -0.01675 -0.01755 1.80967 A1 1.90406 0.00374 -0.00003 0.02556 0.02547 1.92953 A2 1.92804 -0.00032 0.00009 -0.00242 -0.00237 1.92567 A3 1.92804 -0.00032 0.00009 -0.00242 -0.00237 1.92567 A4 1.90230 -0.00148 -0.00004 -0.00722 -0.00731 1.89499 A5 1.90230 -0.00148 -0.00004 -0.00722 -0.00731 1.89499 A6 1.89876 -0.00019 -0.00006 -0.00656 -0.00664 1.89212 A7 1.86398 0.00425 -0.00024 0.02299 0.02270 1.88668 A8 1.93592 -0.00155 0.00013 -0.01020 -0.01030 1.92562 A9 1.93592 -0.00155 0.00013 -0.01020 -0.01030 1.92562 A10 1.90886 -0.00039 -0.00001 0.00909 0.00912 1.91798 A11 1.90886 -0.00039 -0.00001 0.00909 0.00912 1.91798 A12 1.90958 -0.00028 -0.00001 -0.01917 -0.01943 1.89015 A13 1.85614 0.00744 -0.00028 0.04371 0.04343 1.89957 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06295 0.00124 -0.00008 0.01920 0.01902 -1.04392 D3 1.06295 -0.00124 0.00008 -0.01920 -0.01902 1.04392 D4 -1.05085 0.00033 -0.00002 0.00568 0.00567 -1.04518 D5 1.02780 0.00157 -0.00010 0.02488 0.02470 1.05249 D6 -3.12949 -0.00091 0.00006 -0.01352 -0.01335 3.14034 D7 1.05085 -0.00033 0.00002 -0.00568 -0.00567 1.04518 D8 3.12949 0.00091 -0.00006 0.01352 0.01335 -3.14034 D9 -1.02780 -0.00157 0.00010 -0.02488 -0.02470 -1.05249 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04547 -0.00041 -0.00001 -0.00619 -0.00633 1.03914 D12 -1.04547 0.00041 0.00001 0.00619 0.00633 -1.03914 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.045901 0.001800 NO RMS Displacement 0.012515 0.001200 NO Predicted change in Energy=-4.321098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016915 -0.000000 0.036830 2 6 0 0.005891 -0.000000 1.551400 3 8 0 1.368793 0.000000 2.007842 4 1 0 1.374166 0.000000 2.965463 5 1 0 -0.513515 0.888135 1.928312 6 1 0 -0.513515 -0.888135 1.928312 7 1 0 -1.003927 -0.000000 -0.354441 8 1 0 0.532979 0.884961 -0.338525 9 1 0 0.532979 -0.884961 -0.338525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514610 0.000000 3 O 2.390076 1.437304 0.000000 4 H 3.227852 1.967677 0.957636 0.000000 5 H 2.155886 1.095732 2.082833 2.329766 0.000000 6 H 2.155886 1.095732 2.082833 2.329766 1.776270 7 H 1.093257 2.156840 3.348161 4.083759 2.498049 8 H 1.091041 2.152393 2.643328 3.522370 2.496740 9 H 1.091041 2.152393 2.643328 3.522370 3.062282 6 7 8 9 6 H 0.000000 7 H 2.498049 0.000000 8 H 3.062282 1.773552 0.000000 9 H 2.496740 1.773552 1.769923 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.182004 -0.391239 -0.000000 2 6 0 0.000000 0.555814 0.000000 3 8 0 -1.202706 -0.231168 0.000000 4 1 0 -1.957702 0.357939 0.000000 5 1 0 0.025964 1.197041 0.888135 6 1 0 0.025964 1.197041 -0.888135 7 1 0 2.121620 0.167628 -0.000000 8 1 0 1.156888 -1.028878 0.884961 9 1 0 1.156888 -1.028878 -0.884961 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1924931 9.2895199 8.0955726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5868441036 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387898/Gau-1255225.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 0.002977 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (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') 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=39005246. 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) = -155.098385718 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0042 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 0.000050691 0.000000000 0.000665965 2 6 0.003753984 0.000000000 0.001144942 3 8 -0.002919143 -0.000000000 -0.006679994 4 1 -0.000011529 -0.000000000 0.005047706 5 1 -0.000778123 0.000198514 0.000234118 6 1 -0.000778123 -0.000198514 0.000234118 7 1 0.000380067 -0.000000000 0.000350180 8 1 0.000151088 0.000204844 -0.000498517 9 1 0.000151088 -0.000204844 -0.000498517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679994 RMS 0.001893122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005047874 RMS 0.001109412 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.08D-04 DEPred=-4.32D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 8.4853D-01 2.5205D-01 Trust test= 9.45D-01 RLast= 8.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05086 0.05325 0.05530 Eigenvalues --- 0.05604 0.10850 0.13506 0.14821 0.16000 Eigenvalues --- 0.16033 0.16759 0.23262 0.28481 0.30456 Eigenvalues --- 0.34719 0.34813 0.34813 0.34813 0.35093 Eigenvalues --- 0.48891 RFO step: Lambda=-1.03478855D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04835. Iteration 1 RMS(Cart)= 0.00276559 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 ClnCor: largest displacement from symmetrization is 5.80D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86220 -0.00001 0.00025 -0.00102 -0.00078 2.86142 R2 2.06596 -0.00048 -0.00016 -0.00078 -0.00094 2.06501 R3 2.06177 0.00041 -0.00002 0.00116 0.00114 2.06291 R4 2.06177 0.00041 -0.00002 0.00116 0.00114 2.06291 R5 2.71611 -0.00330 0.00076 -0.01233 -0.01157 2.70454 R6 2.07063 0.00061 -0.00025 0.00241 0.00216 2.07280 R7 2.07063 0.00061 -0.00025 0.00241 0.00216 2.07280 R8 1.80967 0.00505 0.00085 0.00841 0.00926 1.81893 A1 1.92953 -0.00048 -0.00123 0.00033 -0.00090 1.92863 A2 1.92567 0.00053 0.00011 0.00309 0.00320 1.92887 A3 1.92567 0.00053 0.00011 0.00309 0.00320 1.92887 A4 1.89499 -0.00008 0.00035 -0.00214 -0.00178 1.89321 A5 1.89499 -0.00008 0.00035 -0.00214 -0.00178 1.89321 A6 1.89212 -0.00042 0.00032 -0.00245 -0.00213 1.88998 A7 1.88668 -0.00101 -0.00110 -0.00054 -0.00163 1.88505 A8 1.92562 0.00019 0.00050 -0.00121 -0.00070 1.92492 A9 1.92562 0.00019 0.00050 -0.00121 -0.00070 1.92492 A10 1.91798 0.00053 -0.00044 0.00497 0.00452 1.92250 A11 1.91798 0.00053 -0.00044 0.00497 0.00452 1.92250 A12 1.89015 -0.00040 0.00094 -0.00683 -0.00589 1.88426 A13 1.89957 -0.00007 -0.00210 0.00556 0.00346 1.90303 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04392 0.00013 -0.00092 0.00501 0.00409 -1.03983 D3 1.04392 -0.00013 0.00092 -0.00501 -0.00409 1.03983 D4 -1.04518 -0.00007 -0.00027 -0.00045 -0.00073 -1.04591 D5 1.05249 0.00006 -0.00119 0.00456 0.00336 1.05586 D6 3.14034 -0.00020 0.00065 -0.00546 -0.00482 3.13551 D7 1.04518 0.00007 0.00027 0.00045 0.00073 1.04591 D8 -3.14034 0.00020 -0.00065 0.00546 0.00482 -3.13551 D9 -1.05249 -0.00006 0.00119 -0.00456 -0.00336 -1.05586 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03914 0.00008 0.00031 -0.00114 -0.00083 1.03832 D12 -1.03914 -0.00008 -0.00031 0.00114 0.00083 -1.03832 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.006430 0.001800 NO RMS Displacement 0.002766 0.001200 NO Predicted change in Energy=-5.285696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018496 -0.000000 0.038204 2 6 0 0.007702 -0.000000 1.552364 3 8 0 1.365608 0.000000 2.004440 4 1 0 1.376052 0.000000 2.966920 5 1 0 -0.515956 0.887167 1.929003 6 1 0 -0.515956 -0.887167 1.929003 7 1 0 -1.002289 -0.000000 -0.351818 8 1 0 0.533554 0.884769 -0.340724 9 1 0 0.533554 -0.884769 -0.340724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514198 0.000000 3 O 2.383442 1.431182 0.000000 4 H 3.228055 1.968083 0.962537 0.000000 5 H 2.155882 1.096877 2.081595 2.333245 0.000000 6 H 2.155882 1.096877 2.081595 2.333245 1.774334 7 H 1.092757 2.155456 3.340492 4.082956 2.495141 8 H 1.091644 2.154789 2.641008 3.526064 2.500627 9 H 1.091644 2.154789 2.641008 3.526064 3.064782 6 7 8 9 6 H 0.000000 7 H 2.495141 0.000000 8 H 3.064782 1.772499 0.000000 9 H 2.500627 1.772499 1.769538 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.177769 -0.396537 -0.000000 2 6 0 0.000000 0.555123 0.000000 3 8 0 -1.199530 -0.225524 -0.000000 4 1 0 -1.958962 0.365863 -0.000000 5 1 0 0.031566 1.199388 0.887167 6 1 0 0.031566 1.199388 -0.887167 7 1 0 2.118752 0.159043 0.000000 8 1 0 1.153350 -1.035501 0.884769 9 1 0 1.153350 -1.035501 -0.884769 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2059781 9.3282774 8.1246262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6697319790 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387898/Gau-1255225.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 -0.000000 0.002097 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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) = -155.098442242 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0042 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 -0.000047614 -0.000000000 -0.000376507 2 6 0.000640328 -0.000000000 0.000596988 3 8 -0.000023796 0.000000000 -0.000287470 4 1 -0.000112206 0.000000000 0.000038650 5 1 -0.000284237 0.000051891 -0.000025115 6 1 -0.000284237 -0.000051891 -0.000025115 7 1 0.000024659 -0.000000000 0.000165797 8 1 0.000043552 0.000024993 -0.000043614 9 1 0.000043552 -0.000024993 -0.000043614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640328 RMS 0.000211949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298597 RMS 0.000117806 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.65D-05 DEPred=-5.29D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4461D-02 Trust test= 1.07D+00 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04819 0.05082 0.05523 Eigenvalues --- 0.05575 0.10671 0.13503 0.15338 0.16000 Eigenvalues --- 0.16016 0.17136 0.23466 0.28521 0.30051 Eigenvalues --- 0.34680 0.34813 0.34813 0.34813 0.35205 Eigenvalues --- 0.49613 RFO step: Lambda=-2.96339392D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07727. Iteration 1 RMS(Cart)= 0.00098373 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 5.90D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86142 0.00030 -0.00006 0.00107 0.00101 2.86243 R2 2.06501 -0.00008 -0.00007 -0.00016 -0.00024 2.06478 R3 2.06291 0.00006 0.00009 0.00013 0.00021 2.06312 R4 2.06291 0.00006 0.00009 0.00013 0.00021 2.06312 R5 2.70454 -0.00021 -0.00089 -0.00042 -0.00131 2.70323 R6 2.07280 0.00017 0.00017 0.00050 0.00066 2.07346 R7 2.07280 0.00017 0.00017 0.00050 0.00066 2.07346 R8 1.81893 0.00004 0.00072 -0.00069 0.00003 1.81896 A1 1.92863 -0.00023 -0.00007 -0.00126 -0.00133 1.92730 A2 1.92887 0.00007 0.00025 0.00033 0.00058 1.92945 A3 1.92887 0.00007 0.00025 0.00033 0.00058 1.92945 A4 1.89321 0.00007 -0.00014 0.00034 0.00020 1.89341 A5 1.89321 0.00007 -0.00014 0.00034 0.00020 1.89341 A6 1.88998 -0.00005 -0.00016 -0.00006 -0.00023 1.88975 A7 1.88505 -0.00011 -0.00013 0.00026 0.00013 1.88518 A8 1.92492 -0.00008 -0.00005 -0.00117 -0.00122 1.92370 A9 1.92492 -0.00008 -0.00005 -0.00117 -0.00122 1.92370 A10 1.92250 0.00016 0.00035 0.00182 0.00217 1.92467 A11 1.92250 0.00016 0.00035 0.00182 0.00217 1.92467 A12 1.88426 -0.00007 -0.00046 -0.00154 -0.00200 1.88226 A13 1.90303 -0.00021 0.00027 -0.00098 -0.00072 1.90231 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03983 0.00009 0.00032 0.00169 0.00200 -1.03783 D3 1.03983 -0.00009 -0.00032 -0.00169 -0.00200 1.03783 D4 -1.04591 -0.00001 -0.00006 -0.00018 -0.00023 -1.04614 D5 1.05586 0.00007 0.00026 0.00151 0.00177 1.05763 D6 3.13551 -0.00010 -0.00037 -0.00186 -0.00224 3.13328 D7 1.04591 0.00001 0.00006 0.00018 0.00023 1.04614 D8 -3.13551 0.00010 0.00037 0.00186 0.00224 -3.13328 D9 -1.05586 -0.00007 -0.00026 -0.00151 -0.00177 -1.05763 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03832 0.00006 -0.00006 0.00019 0.00012 1.03844 D12 -1.03832 -0.00006 0.00006 -0.00019 -0.00012 -1.03844 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.003296 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-1.765515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019007 -0.000000 0.038213 2 6 0 0.008701 0.000000 1.552913 3 8 0 1.366036 -0.000000 2.004507 4 1 0 1.375978 0.000000 2.967008 5 1 0 -0.517007 0.886806 1.928568 6 1 0 -0.517007 -0.886806 1.928568 7 1 0 -1.002306 0.000000 -0.350074 8 1 0 0.533682 0.884787 -0.341518 9 1 0 0.533682 -0.884787 -0.341518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514735 0.000000 3 O 2.383443 1.430489 0.000000 4 H 3.227880 1.967006 0.962552 0.000000 5 H 2.155732 1.097228 2.082797 2.334132 0.000000 6 H 2.155732 1.097228 2.082797 2.334132 1.773612 7 H 1.092633 2.154877 3.339626 4.081577 2.492820 8 H 1.091757 2.155765 2.641874 3.526847 2.501448 9 H 1.091757 2.155765 2.641874 3.526847 3.065254 6 7 8 9 6 H 0.000000 7 H 2.492820 0.000000 8 H 3.065254 1.772620 0.000000 9 H 2.501448 1.772620 1.769574 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.177293 -0.398179 -0.000000 2 6 0 -0.000000 0.554923 -0.000000 3 8 0 -1.199782 -0.224063 0.000000 4 1 0 -1.958170 0.368689 0.000000 5 1 0 0.034427 1.200136 0.886806 6 1 0 0.034427 1.200136 -0.886806 7 1 0 2.117950 0.157707 -0.000000 8 1 0 1.152934 -1.037313 0.884787 9 1 0 1.152934 -1.037313 -0.884787 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1984041 9.3287213 8.1242388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6688955365 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387898/Gau-1255225.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000607 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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) = -155.098443999 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0042 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 0.000004361 -0.000000000 -0.000192667 2 6 0.000024578 -0.000000000 0.000052796 3 8 -0.000052765 -0.000000000 -0.000017548 4 1 -0.000003954 -0.000000000 0.000048841 5 1 0.000025429 0.000014793 0.000004277 6 1 0.000025429 -0.000014793 0.000004277 7 1 -0.000021834 -0.000000000 0.000043806 8 1 -0.000000622 -0.000013655 0.000028109 9 1 -0.000000622 0.000013655 0.000028109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192667 RMS 0.000043945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092725 RMS 0.000032172 Search for a local minimum. Step number 5 out of a maximum of 43 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=-1.77D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-03 DXNew= 8.4853D-01 2.0728D-02 Trust test= 9.95D-01 RLast= 6.91D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.05021 0.05078 0.05529 Eigenvalues --- 0.05571 0.10871 0.13504 0.15192 0.15587 Eigenvalues --- 0.16000 0.16852 0.23894 0.26946 0.31013 Eigenvalues --- 0.34758 0.34813 0.34813 0.35027 0.35329 Eigenvalues --- 0.48867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.57678428D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99658 0.00342 Iteration 1 RMS(Cart)= 0.00029533 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.51D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 0.00009 -0.00000 0.00037 0.00037 2.86280 R2 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R3 2.06312 -0.00002 -0.00000 -0.00005 -0.00005 2.06307 R4 2.06312 -0.00002 -0.00000 -0.00005 -0.00005 2.06307 R5 2.70323 -0.00004 0.00000 -0.00016 -0.00016 2.70308 R6 2.07346 0.00000 -0.00000 0.00002 0.00002 2.07348 R7 2.07346 0.00000 -0.00000 0.00002 0.00002 2.07348 R8 1.81896 0.00005 -0.00000 0.00013 0.00013 1.81909 A1 1.92730 -0.00006 0.00000 -0.00044 -0.00044 1.92686 A2 1.92945 -0.00002 -0.00000 -0.00008 -0.00008 1.92937 A3 1.92945 -0.00002 -0.00000 -0.00008 -0.00008 1.92937 A4 1.89341 0.00004 -0.00000 0.00025 0.00025 1.89365 A5 1.89341 0.00004 -0.00000 0.00025 0.00025 1.89365 A6 1.88975 0.00002 0.00000 0.00013 0.00013 1.88988 A7 1.88518 0.00009 -0.00000 0.00038 0.00038 1.88556 A8 1.92370 -0.00001 0.00000 -0.00005 -0.00004 1.92365 A9 1.92370 -0.00001 0.00000 -0.00005 -0.00004 1.92365 A10 1.92467 -0.00004 -0.00001 -0.00020 -0.00020 1.92447 A11 1.92467 -0.00004 -0.00001 -0.00020 -0.00020 1.92447 A12 1.88226 0.00002 0.00001 0.00010 0.00011 1.88236 A13 1.90231 -0.00001 0.00000 -0.00011 -0.00011 1.90220 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.03783 -0.00000 -0.00001 -0.00003 -0.00004 -1.03787 D3 1.03783 0.00000 0.00001 0.00003 0.00004 1.03787 D4 -1.04614 -0.00000 0.00000 -0.00003 -0.00003 -1.04617 D5 1.05763 -0.00001 -0.00001 -0.00006 -0.00007 1.05756 D6 3.13328 0.00000 0.00001 0.00000 0.00001 3.13329 D7 1.04614 0.00000 -0.00000 0.00003 0.00003 1.04617 D8 -3.13328 -0.00000 -0.00001 -0.00000 -0.00001 -3.13329 D9 -1.05763 0.00001 0.00001 0.00006 0.00007 -1.05756 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 1.03844 -0.00001 -0.00000 -0.00006 -0.00006 1.03838 D12 -1.03844 0.00001 0.00000 0.00006 0.00006 -1.03838 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-7.883810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4305 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4262 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.5494 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.5494 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4843 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4843 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0128 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.2196 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2196 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.2757 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.2757 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.8455 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9944 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.463 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.463 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.9395 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.5975 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.5236 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.9395 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.5236 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.5975 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.4982 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.4982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019007 -0.000000 0.038213 2 6 0 0.008701 0.000000 1.552913 3 8 0 1.366036 -0.000000 2.004507 4 1 0 1.375978 -0.000000 2.967008 5 1 0 -0.517007 0.886806 1.928568 6 1 0 -0.517007 -0.886806 1.928568 7 1 0 -1.002306 0.000000 -0.350074 8 1 0 0.533682 0.884787 -0.341518 9 1 0 0.533682 -0.884787 -0.341518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514735 0.000000 3 O 2.383443 1.430489 0.000000 4 H 3.227880 1.967006 0.962552 0.000000 5 H 2.155732 1.097228 2.082797 2.334132 0.000000 6 H 2.155732 1.097228 2.082797 2.334132 1.773612 7 H 1.092633 2.154877 3.339626 4.081577 2.492820 8 H 1.091757 2.155765 2.641874 3.526847 2.501448 9 H 1.091757 2.155765 2.641874 3.526847 3.065254 6 7 8 9 6 H 0.000000 7 H 2.492820 0.000000 8 H 3.065254 1.772620 0.000000 9 H 2.501448 1.772620 1.769574 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.177293 -0.398179 0.000000 2 6 0 0.000000 0.554923 0.000000 3 8 0 -1.199782 -0.224063 -0.000000 4 1 0 -1.958170 0.368689 -0.000000 5 1 0 0.034427 1.200136 0.886806 6 1 0 0.034427 1.200136 -0.886806 7 1 0 2.117950 0.157707 0.000000 8 1 0 1.152934 -1.037313 0.884787 9 1 0 1.152934 -1.037313 -0.884787 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1984041 9.3287213 8.1242388 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12387 -10.21834 -10.15946 -1.02248 -0.75391 Alpha occ. eigenvalues -- -0.61543 -0.52268 -0.46991 -0.40827 -0.38798 Alpha occ. eigenvalues -- -0.37022 -0.33964 -0.27999 Alpha virt. eigenvalues -- -0.00114 0.02143 0.03630 0.04367 0.06869 Alpha virt. eigenvalues -- 0.07718 0.08074 0.12433 0.14087 0.15422 Alpha virt. eigenvalues -- 0.16556 0.17761 0.17853 0.21021 0.22629 Alpha virt. eigenvalues -- 0.24025 0.24221 0.25032 0.30216 0.33783 Alpha virt. eigenvalues -- 0.39741 0.42138 0.45038 0.46670 0.49835 Alpha virt. eigenvalues -- 0.50957 0.57226 0.57882 0.59924 0.61462 Alpha virt. eigenvalues -- 0.63678 0.68624 0.69074 0.73400 0.80104 Alpha virt. eigenvalues -- 0.89353 0.89539 0.97862 0.99230 1.00733 Alpha virt. eigenvalues -- 1.05620 1.06248 1.14226 1.19641 1.23180 Alpha virt. eigenvalues -- 1.26709 1.33152 1.34119 1.45946 1.48202 Alpha virt. eigenvalues -- 1.54272 1.56673 1.68154 1.71339 1.75356 Alpha virt. eigenvalues -- 1.79650 1.81766 1.97392 2.06670 2.07240 Alpha virt. eigenvalues -- 2.15184 2.18090 2.21826 2.22868 2.29119 Alpha virt. eigenvalues -- 2.34482 2.36696 2.41609 2.44736 2.47430 Alpha virt. eigenvalues -- 2.60737 2.66421 2.68351 2.71064 2.74840 Alpha virt. eigenvalues -- 2.81910 2.95388 3.16825 3.23048 3.24331 Alpha virt. eigenvalues -- 3.25568 3.35496 3.39735 3.39804 3.46464 Alpha virt. eigenvalues -- 3.47889 3.52396 3.57195 3.88501 4.19547 Alpha virt. eigenvalues -- 4.22540 4.23550 4.48591 5.00434 5.36422 Alpha virt. eigenvalues -- 5.78004 6.87524 6.98452 7.01714 7.15612 Alpha virt. eigenvalues -- 7.31964 23.89965 24.01112 49.93872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081177 0.227475 -0.114822 0.021545 -0.058414 -0.058414 2 C 0.227475 4.813897 0.245556 -0.023943 0.442398 0.442398 3 O -0.114822 0.245556 8.136947 0.254695 -0.046922 -0.046922 4 H 0.021545 -0.023943 0.254695 0.501044 -0.007074 -0.007074 5 H -0.058414 0.442398 -0.046922 -0.007074 0.642668 -0.062478 6 H -0.058414 0.442398 -0.046922 -0.007074 -0.062478 0.642668 7 H 0.401320 -0.033743 0.009258 -0.000661 -0.003163 -0.003163 8 H 0.417339 -0.041684 0.000176 -0.000190 -0.008812 0.008633 9 H 0.417339 -0.041684 0.000176 -0.000190 0.008633 -0.008812 7 8 9 1 C 0.401320 0.417339 0.417339 2 C -0.033743 -0.041684 -0.041684 3 O 0.009258 0.000176 0.000176 4 H -0.000661 -0.000190 -0.000190 5 H -0.003163 -0.008812 0.008633 6 H -0.003163 0.008633 -0.008812 7 H 0.576086 -0.028762 -0.028762 8 H -0.028762 0.561797 -0.030291 9 H -0.028762 -0.030291 0.561797 Mulliken charges: 1 1 C -0.334545 2 C -0.030671 3 O -0.438142 4 H 0.261850 5 H 0.093164 6 H 0.093164 7 H 0.111591 8 H 0.121794 9 H 0.121794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020634 2 C 0.155658 3 O -0.176292 Electronic spatial extent (au): = 194.9620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1481 Y= 1.6675 Z= 0.0000 Tot= 1.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0089 YY= -20.3585 ZZ= -20.4689 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6032 YY= -0.7464 ZZ= -0.8569 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6349 YYY= 0.1853 ZZZ= 0.0000 XYY= -1.6003 XXY= 4.7191 XXZ= -0.0000 XZZ= -1.0199 YZZ= 0.1168 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.5946 YYYY= -63.5653 ZZZZ= -35.3594 XXXY= 3.2587 XXXZ= -0.0000 YYYX= 7.4666 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -36.8457 XXZZ= -34.4248 YYZZ= -14.9080 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.6089 N-N= 8.166889553650D+01 E-N=-5.260189724627D+02 KE= 1.544544268652D+02 Symmetry A' KE= 1.458004844191D+02 Symmetry A" KE= 8.653942446092D+00 B after Tr= 0.013080 0.000000 -0.000022 Rot= 1.000000 -0.000000 -0.000299 -0.000000 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51473512 B2=1.43048858 B3=0.96255186 B4=1.09722827 B5=1.09722827 B6=1.09263291 B7=1.09175726 B8=1.09175726 A1=108.01278061 A2=108.99440817 A3=110.2196303 A4=110.2196303 A5=110.42617036 A6=110.54943989 A7=110.54943989 D1=180. D2=120.53695522 D3=-120.53695522 D4=180. D5=-59.93945056 D6=59.93945056 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\18-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O anti ethanol\\0,1\C,0.0 190067323,0.,0.0382126962\C,0.0087005649,0.,1.552912752\O,1.3660362116 ,0.,2.0045071801\H,1.3759778864,0.,2.9670076997\H,-0.5170068185,0.8868 058054,1.9285682914\H,-0.5170068185,-0.8868058054,1.9285682914\H,-1.00 23061091,0.,-0.3500742643\H,0.5336818102,0.884787029,-0.3415179899\H,0 .5336818102,-0.884787029,-0.3415179899\\Version=ES64L-G16RevC.01\State =1-A'\HF=-155.098444\RMSD=1.638e-09\RMSF=4.394e-05\Dipole=-0.5490306,0 .,0.3637788\Quadrupole=-1.7060167,-0.6370491,2.3430658,0.,0.4359213,0. \PG=CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 2 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 19:57:55 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-1704971/387898/Gau-1255225.chk" ------------------ C2H6O anti ethanol ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0190067323,0.,0.0382126962 C,0,0.0087005649,0.,1.552912752 O,0,1.3660362116,0.,2.0045071801 H,0,1.3759778864,0.,2.9670076997 H,0,-0.5170068185,0.8868058054,1.9285682914 H,0,-0.5170068185,-0.8868058054,1.9285682914 H,0,-1.0023061091,0.,-0.3500742643 H,0,0.5336818102,0.884787029,-0.3415179899 H,0,0.5336818102,-0.884787029,-0.3415179899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4305 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0972 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.4262 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.5494 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.5494 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4843 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4843 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.2749 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0128 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.2196 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.2196 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.2757 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.2757 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.8455 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9944 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.463 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.463 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -59.9395 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 60.5975 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.5236 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 59.9395 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.5236 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -60.5975 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.4982 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.4982 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 0.019007 -0.000000 0.038213 2 6 0 0.008701 0.000000 1.552913 3 8 0 1.366036 -0.000000 2.004507 4 1 0 1.375978 -0.000000 2.967008 5 1 0 -0.517007 0.886806 1.928568 6 1 0 -0.517007 -0.886806 1.928568 7 1 0 -1.002306 0.000000 -0.350074 8 1 0 0.533682 0.884787 -0.341518 9 1 0 0.533682 -0.884787 -0.341518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514735 0.000000 3 O 2.383443 1.430489 0.000000 4 H 3.227880 1.967006 0.962552 0.000000 5 H 2.155732 1.097228 2.082797 2.334132 0.000000 6 H 2.155732 1.097228 2.082797 2.334132 1.773612 7 H 1.092633 2.154877 3.339626 4.081577 2.492820 8 H 1.091757 2.155765 2.641874 3.526847 2.501448 9 H 1.091757 2.155765 2.641874 3.526847 3.065254 6 7 8 9 6 H 0.000000 7 H 2.492820 0.000000 8 H 3.065254 1.772620 0.000000 9 H 2.501448 1.772620 1.769574 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 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 1.177293 -0.398179 -0.000000 2 6 0 -0.000000 0.554923 0.000000 3 8 0 -1.199782 -0.224063 0.000000 4 1 0 -1.958170 0.368689 0.000000 5 1 0 0.034427 1.200136 0.886806 6 1 0 0.034427 1.200136 -0.886806 7 1 0 2.117950 0.157707 -0.000000 8 1 0 1.152934 -1.037313 0.884787 9 1 0 1.152934 -1.037313 -0.884787 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1984041 9.3287213 8.1242388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6688955365 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387898/Gau-1255225.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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) = -155.098443999 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 117 NOA= 13 NOB= 13 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.27287520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=38957913. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.63D-15 4.17D-09 XBig12= 1.82D+01 1.53D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.63D-15 4.17D-09 XBig12= 1.11D+00 3.12D-01. 24 vectors produced by pass 2 Test12= 5.63D-15 4.17D-09 XBig12= 1.69D-02 2.10D-02. 24 vectors produced by pass 3 Test12= 5.63D-15 4.17D-09 XBig12= 5.00D-05 1.89D-03. 24 vectors produced by pass 4 Test12= 5.63D-15 4.17D-09 XBig12= 9.55D-08 5.56D-05. 13 vectors produced by pass 5 Test12= 5.63D-15 4.17D-09 XBig12= 1.08D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 5.63D-15 4.17D-09 XBig12= 6.62D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 31.48 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12387 -10.21834 -10.15946 -1.02248 -0.75391 Alpha occ. eigenvalues -- -0.61543 -0.52268 -0.46991 -0.40827 -0.38798 Alpha occ. eigenvalues -- -0.37022 -0.33964 -0.27999 Alpha virt. eigenvalues -- -0.00114 0.02143 0.03630 0.04367 0.06869 Alpha virt. eigenvalues -- 0.07718 0.08074 0.12433 0.14087 0.15422 Alpha virt. eigenvalues -- 0.16556 0.17761 0.17853 0.21021 0.22629 Alpha virt. eigenvalues -- 0.24025 0.24221 0.25032 0.30216 0.33783 Alpha virt. eigenvalues -- 0.39741 0.42138 0.45038 0.46670 0.49835 Alpha virt. eigenvalues -- 0.50957 0.57226 0.57882 0.59924 0.61462 Alpha virt. eigenvalues -- 0.63678 0.68624 0.69074 0.73400 0.80104 Alpha virt. eigenvalues -- 0.89353 0.89539 0.97862 0.99230 1.00733 Alpha virt. eigenvalues -- 1.05620 1.06248 1.14226 1.19641 1.23180 Alpha virt. eigenvalues -- 1.26709 1.33152 1.34119 1.45946 1.48202 Alpha virt. eigenvalues -- 1.54272 1.56673 1.68154 1.71339 1.75356 Alpha virt. eigenvalues -- 1.79650 1.81766 1.97392 2.06670 2.07240 Alpha virt. eigenvalues -- 2.15184 2.18090 2.21826 2.22868 2.29119 Alpha virt. eigenvalues -- 2.34482 2.36696 2.41609 2.44736 2.47430 Alpha virt. eigenvalues -- 2.60737 2.66421 2.68351 2.71064 2.74840 Alpha virt. eigenvalues -- 2.81910 2.95388 3.16825 3.23048 3.24331 Alpha virt. eigenvalues -- 3.25568 3.35496 3.39735 3.39804 3.46464 Alpha virt. eigenvalues -- 3.47889 3.52396 3.57195 3.88501 4.19547 Alpha virt. eigenvalues -- 4.22540 4.23550 4.48591 5.00434 5.36422 Alpha virt. eigenvalues -- 5.78004 6.87524 6.98452 7.01714 7.15612 Alpha virt. eigenvalues -- 7.31964 23.89965 24.01112 49.93872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081177 0.227475 -0.114822 0.021545 -0.058414 -0.058414 2 C 0.227475 4.813897 0.245556 -0.023943 0.442398 0.442398 3 O -0.114822 0.245556 8.136947 0.254695 -0.046922 -0.046922 4 H 0.021545 -0.023943 0.254695 0.501044 -0.007074 -0.007074 5 H -0.058414 0.442398 -0.046922 -0.007074 0.642668 -0.062478 6 H -0.058414 0.442398 -0.046922 -0.007074 -0.062478 0.642668 7 H 0.401320 -0.033743 0.009258 -0.000661 -0.003163 -0.003163 8 H 0.417339 -0.041684 0.000176 -0.000190 -0.008812 0.008633 9 H 0.417339 -0.041684 0.000176 -0.000190 0.008633 -0.008812 7 8 9 1 C 0.401320 0.417339 0.417339 2 C -0.033743 -0.041684 -0.041684 3 O 0.009258 0.000176 0.000176 4 H -0.000661 -0.000190 -0.000190 5 H -0.003163 -0.008812 0.008633 6 H -0.003163 0.008633 -0.008812 7 H 0.576086 -0.028762 -0.028762 8 H -0.028762 0.561797 -0.030291 9 H -0.028762 -0.030291 0.561797 Mulliken charges: 1 1 C -0.334545 2 C -0.030671 3 O -0.438142 4 H 0.261850 5 H 0.093164 6 H 0.093164 7 H 0.111591 8 H 0.121794 9 H 0.121794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020634 2 C 0.155658 3 O -0.176292 APT charges: 1 1 C 0.033906 2 C 0.536531 3 O -0.628654 4 H 0.244291 5 H -0.079586 6 H -0.079586 7 H -0.008251 8 H -0.009325 9 H -0.009325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007005 2 C 0.377358 3 O -0.384363 Electronic spatial extent (au): = 194.9620 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1481 Y= 1.6675 Z= -0.0000 Tot= 1.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0089 YY= -20.3585 ZZ= -20.4689 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6032 YY= -0.7464 ZZ= -0.8569 XY= -2.5256 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6349 YYY= 0.1853 ZZZ= 0.0000 XYY= -1.6003 XXY= 4.7191 XXZ= -0.0000 XZZ= -1.0199 YZZ= 0.1168 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.5946 YYYY= -63.5653 ZZZZ= -35.3594 XXXY= 3.2587 XXXZ= -0.0000 YYYX= 7.4666 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.8457 XXZZ= -34.4248 YYZZ= -14.9080 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.6089 N-N= 8.166889553650D+01 E-N=-5.260189728754D+02 KE= 1.544544270267D+02 Symmetry A' KE= 1.458004845165D+02 Symmetry A" KE= 8.653942510234D+00 Exact polarizability: 34.612 -0.650 30.998 -0.000 -0.000 28.839 Approx polarizability: 42.086 0.525 40.594 -0.000 -0.000 38.616 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 --- -9.4237 -2.5124 -0.0005 0.0007 0.0009 7.9571 Low frequencies --- 232.7689 269.6234 417.2091 Diagonal vibrational polarizability: 4.8550527 1.4118695 55.9075360 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 -- 232.7689 269.6233 417.2091 Red. masses -- 1.1538 1.0676 2.6357 Frc consts -- 0.0368 0.0457 0.2703 IR Inten -- 63.5201 64.7690 11.5791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.00 0.02 -0.20 -0.02 0.00 2 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.07 0.01 0.19 -0.00 3 8 -0.00 0.00 -0.09 -0.00 0.00 -0.01 0.21 -0.09 -0.00 4 1 -0.00 0.00 0.64 -0.00 0.00 0.76 0.00 -0.36 0.00 5 1 -0.04 -0.06 0.08 0.00 0.06 -0.11 -0.05 0.17 0.01 6 1 0.04 0.06 0.08 -0.00 -0.06 -0.11 -0.05 0.17 -0.01 7 1 0.00 0.00 -0.43 -0.00 0.00 0.40 0.03 -0.42 -0.00 8 1 0.26 0.26 0.22 -0.26 -0.18 -0.12 -0.50 -0.03 -0.01 9 1 -0.26 -0.26 0.22 0.26 0.18 -0.12 -0.50 -0.03 0.01 4 5 6 A" A' A' Frequencies -- 821.5643 894.9662 1029.2047 Red. masses -- 1.0832 2.3145 2.3678 Frc consts -- 0.4308 1.0922 1.4777 IR Inten -- 0.2414 13.9086 67.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 0.21 -0.02 -0.00 -0.09 0.19 0.00 2 6 0.00 0.00 0.06 0.03 0.17 -0.00 0.22 -0.11 -0.00 3 8 -0.00 -0.00 -0.02 -0.16 -0.08 0.00 -0.09 -0.09 0.00 4 1 -0.00 0.00 0.02 -0.16 -0.06 -0.00 0.37 0.50 0.00 5 1 -0.21 0.39 -0.22 -0.17 0.15 0.01 0.12 -0.13 0.01 6 1 0.21 -0.39 -0.22 -0.17 0.15 -0.01 0.12 -0.13 -0.01 7 1 0.00 -0.00 -0.19 0.55 -0.61 0.00 0.09 -0.13 0.00 8 1 0.30 -0.33 -0.19 -0.19 -0.07 -0.04 -0.41 0.17 -0.02 9 1 -0.30 0.33 -0.19 -0.19 -0.07 0.04 -0.41 0.17 0.02 7 8 9 A' A" A' Frequencies -- 1095.6044 1177.5137 1267.5201 Red. masses -- 2.0739 1.5059 1.2473 Frc consts -- 1.4667 1.2302 1.1807 IR Inten -- 24.2283 3.1772 67.2461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.00 -0.00 0.00 -0.11 -0.03 -0.08 -0.00 2 6 0.19 0.15 0.00 0.00 -0.00 0.17 0.01 0.09 0.00 3 8 -0.11 -0.08 -0.00 -0.00 -0.00 -0.05 0.00 -0.07 0.00 4 1 -0.31 -0.33 -0.00 0.00 0.00 0.00 0.51 0.60 0.00 5 1 0.37 0.09 0.02 0.31 0.45 -0.16 -0.31 0.12 -0.01 6 1 0.37 0.09 -0.02 -0.31 -0.45 -0.16 -0.31 0.12 0.01 7 1 -0.33 0.38 -0.00 0.00 -0.00 0.22 -0.13 0.10 0.00 8 1 0.27 0.04 0.07 -0.21 0.28 0.10 0.23 -0.02 0.05 9 1 0.27 0.04 -0.07 0.21 -0.28 0.10 0.23 -0.02 -0.05 10 11 12 A" A' A' Frequencies -- 1298.9932 1405.6968 1448.0365 Red. masses -- 1.1141 1.2286 1.4161 Frc consts -- 1.1076 1.4304 1.7494 IR Inten -- 0.0239 1.8964 11.6356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.09 0.10 -0.09 -0.00 0.08 -0.02 -0.00 2 6 0.00 0.00 -0.03 0.05 -0.01 0.00 -0.15 0.06 -0.00 3 8 -0.00 -0.00 -0.03 -0.00 0.02 -0.00 -0.00 -0.06 -0.00 4 1 0.00 0.00 -0.01 -0.07 -0.08 0.00 0.27 0.30 0.00 5 1 0.65 -0.04 -0.01 -0.24 0.02 -0.01 0.57 0.01 0.02 6 1 -0.65 0.04 -0.01 -0.24 0.02 0.01 0.57 0.01 -0.02 7 1 -0.00 0.00 -0.13 -0.27 0.52 -0.00 -0.07 0.22 0.00 8 1 0.15 -0.20 -0.05 -0.43 0.19 0.17 -0.22 -0.03 -0.01 9 1 -0.15 0.20 -0.05 -0.43 0.19 -0.17 -0.22 -0.03 0.01 13 14 15 A" A' A' Frequencies -- 1483.2763 1500.7346 1525.1999 Red. masses -- 1.0387 1.0471 1.0896 Frc consts -- 1.3465 1.3894 1.4933 IR Inten -- 6.7338 3.2032 1.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.02 -0.04 -0.00 -0.01 -0.01 0.00 2 6 0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.01 -0.08 0.00 3 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 1 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 5 1 0.02 -0.04 0.00 0.07 -0.20 0.14 0.09 0.52 -0.41 6 1 -0.02 0.04 0.00 0.07 -0.20 -0.14 0.09 0.52 0.41 7 1 -0.00 0.00 0.71 0.14 -0.28 0.00 0.05 -0.11 -0.00 8 1 0.49 0.09 0.05 0.11 0.48 0.37 0.03 0.17 0.13 9 1 -0.49 -0.09 0.05 0.11 0.48 -0.37 0.03 0.17 -0.13 16 17 18 A' A" A' Frequencies -- 2980.2883 3005.3483 3032.1770 Red. masses -- 1.0550 1.1081 1.0346 Frc consts -- 5.5211 5.8968 5.6046 IR Inten -- 66.4314 46.5683 16.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.03 -0.00 2 6 0.00 -0.07 -0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.02 0.39 0.58 0.01 0.41 0.56 -0.00 0.01 0.01 6 1 0.02 0.39 -0.58 -0.01 -0.41 0.56 -0.00 0.01 -0.01 7 1 -0.05 -0.04 -0.00 0.00 0.00 0.00 0.52 0.32 -0.00 8 1 0.00 -0.01 0.02 0.01 0.06 -0.08 -0.02 -0.32 0.46 9 1 0.00 -0.01 -0.02 -0.01 -0.06 -0.08 -0.02 -0.32 -0.46 19 20 21 A' A" A' Frequencies -- 3096.2645 3101.7000 3838.5791 Red. masses -- 1.1013 1.1034 1.0666 Frc consts -- 6.2205 6.2543 9.2592 IR Inten -- 28.7724 31.6768 28.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.00 0.00 0.00 -0.09 -0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.04 -0.00 4 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.79 -0.61 0.00 5 1 0.00 0.03 0.04 -0.00 0.06 0.08 0.00 0.00 -0.00 6 1 0.00 0.03 -0.04 0.00 -0.06 0.08 0.00 0.00 0.00 7 1 0.68 0.40 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 8 1 -0.00 0.24 -0.36 -0.02 -0.41 0.56 0.00 -0.00 0.00 9 1 -0.00 0.24 0.36 0.02 0.41 0.56 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.273382 193.460726 222.142806 X 0.994654 0.103266 0.000000 Y -0.103266 0.994654 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.68926 0.44771 0.38990 Rotational constants (GHZ): 35.19840 9.32872 8.12424 Zero-point vibrational energy 208881.6 (Joules/Mol) 49.92389 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 334.90 387.93 600.27 1182.05 1287.66 (Kelvin) 1480.80 1576.33 1694.18 1823.68 1868.96 2022.48 2083.40 2134.10 2159.22 2194.42 4287.97 4324.03 4362.63 4454.83 4462.65 5522.86 Zero-point correction= 0.079559 (Hartree/Particle) Thermal correction to Energy= 0.083911 Thermal correction to Enthalpy= 0.084855 Thermal correction to Gibbs Free Energy= 0.054100 Sum of electronic and zero-point Energies= -155.018885 Sum of electronic and thermal Energies= -155.014533 Sum of electronic and thermal Enthalpies= -155.013589 Sum of electronic and thermal Free Energies= -155.044344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.655 13.618 64.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.315 Vibrational 50.878 7.656 5.008 Vibration 1 0.654 1.791 1.857 Vibration 2 0.674 1.729 1.599 Vibration 3 0.780 1.433 0.902 Q Log10(Q) Ln(Q) Total Bot 0.130520D-24 -24.884323 -57.298272 Total V=0 0.513032D+12 11.710144 26.963604 Vib (Bot) 0.632542D-36 -36.198911 -83.351072 Vib (Bot) 1 0.845123D+00 -0.073080 -0.168273 Vib (Bot) 2 0.716920D+00 -0.144529 -0.332791 Vib (Bot) 3 0.421762D+00 -0.374933 -0.863314 Vib (V=0) 0.248632D+01 0.395557 0.910804 Vib (V=0) 1 0.148195D+01 0.170835 0.393361 Vib (V=0) 2 0.137406D+01 0.138005 0.317767 Vib (V=0) 3 0.115413D+01 0.062254 0.143345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.168037D+05 4.225404 9.729353 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004346 0.000000000 -0.000192661 2 6 0.000024550 0.000000000 0.000052786 3 8 -0.000052754 0.000000000 -0.000017540 4 1 -0.000003949 -0.000000000 0.000048841 5 1 0.000025433 0.000014789 0.000004275 6 1 0.000025433 -0.000014789 0.000004275 7 1 -0.000021823 0.000000000 0.000043811 8 1 -0.000000619 -0.000013650 0.000028106 9 1 -0.000000619 0.000013650 0.000028106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192661 RMS 0.000043942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092720 RMS 0.000032171 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 --- 0.00197 0.00276 0.04370 0.04452 0.04916 Eigenvalues --- 0.06266 0.09994 0.11982 0.12318 0.13320 Eigenvalues --- 0.15896 0.16458 0.24141 0.29998 0.31328 Eigenvalues --- 0.31357 0.33393 0.33454 0.34302 0.36926 Eigenvalues --- 0.53040 Angle between quadratic step and forces= 26.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032074 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.00D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 0.00009 0.00000 0.00039 0.00039 2.86282 R2 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06477 R3 2.06312 -0.00002 0.00000 -0.00008 -0.00008 2.06304 R4 2.06312 -0.00002 0.00000 -0.00008 -0.00008 2.06304 R5 2.70323 -0.00004 0.00000 -0.00014 -0.00014 2.70309 R6 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R7 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 R8 1.81896 0.00005 0.00000 0.00009 0.00009 1.81905 A1 1.92730 -0.00006 0.00000 -0.00058 -0.00058 1.92672 A2 1.92945 -0.00002 0.00000 -0.00013 -0.00013 1.92933 A3 1.92945 -0.00002 0.00000 -0.00013 -0.00013 1.92933 A4 1.89341 0.00004 0.00000 0.00033 0.00033 1.89374 A5 1.89341 0.00004 0.00000 0.00033 0.00033 1.89374 A6 1.88975 0.00002 0.00000 0.00020 0.00020 1.88996 A7 1.88518 0.00009 0.00000 0.00039 0.00039 1.88557 A8 1.92370 -0.00001 0.00000 -0.00012 -0.00012 1.92358 A9 1.92370 -0.00001 0.00000 -0.00012 -0.00012 1.92358 A10 1.92467 -0.00004 0.00000 -0.00020 -0.00020 1.92448 A11 1.92467 -0.00004 0.00000 -0.00020 -0.00020 1.92448 A12 1.88226 0.00002 0.00000 0.00022 0.00022 1.88248 A13 1.90231 -0.00001 0.00000 -0.00008 -0.00008 1.90223 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03783 -0.00000 0.00000 -0.00006 -0.00006 -1.03789 D3 1.03783 0.00000 0.00000 0.00006 0.00006 1.03789 D4 -1.04614 -0.00000 0.00000 -0.00005 -0.00005 -1.04619 D5 1.05763 -0.00001 0.00000 -0.00011 -0.00011 1.05752 D6 3.13328 0.00000 0.00000 0.00002 0.00002 3.13329 D7 1.04614 0.00000 0.00000 0.00005 0.00005 1.04619 D8 -3.13328 -0.00000 0.00000 -0.00002 -0.00002 -3.13329 D9 -1.05763 0.00001 0.00000 0.00011 0.00011 -1.05752 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03844 -0.00001 0.00000 0.00001 0.00001 1.03845 D12 -1.03844 0.00001 0.00000 -0.00001 -0.00001 -1.03845 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-8.924637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4305 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4262 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.5494 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.5494 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4843 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4843 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0128 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.2196 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2196 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.2757 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.2757 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.8455 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9944 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.463 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.463 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.9395 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.5975 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.5236 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.9395 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.5236 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.5975 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.4982 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.4982 -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 0.658612D+00 0.167403D+01 0.558395D+01 x -0.549031D+00 -0.139550D+01 -0.465488D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.363779D+00 0.924634D+00 0.308425D+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 0.314831D+02 0.466531D+01 0.519086D+01 aniso 0.517573D+01 0.766964D+00 0.853362D+00 xx 0.317715D+02 0.470805D+01 0.523841D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288392D+02 0.427352D+01 0.475493D+01 zx 0.161813D+01 0.239782D+00 0.266794D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.338386D+02 0.501436D+01 0.557923D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.08003556 -0.00000000 0.00994395 6 2.45539957 -0.00000000 1.60718445 8 4.58355271 -0.00000000 -0.05967654 1 6.11016574 -0.00000000 0.92929562 1 2.49845340 1.67582010 2.82743589 1 2.49845340 -1.67582010 2.82743589 1 -1.59765673 0.00000000 1.21354375 1 0.01904688 1.67200516 -1.19718173 1 0.01904688 -1.67200516 -1.19718173 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.658612D+00 0.167403D+01 0.558395D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.658612D+00 0.167403D+01 0.558395D+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 0.314831D+02 0.466531D+01 0.519086D+01 aniso 0.517573D+01 0.766964D+00 0.853362D+00 xx 0.346981D+02 0.514173D+01 0.572094D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288392D+02 0.427352D+01 0.475493D+01 zx 0.320972D+00 0.475631D-01 0.529211D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.309120D+02 0.458069D+01 0.509671D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\18-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O anti ethanol\\0,1\C,0.0190067323,0.,0.0382126962\C, 0.0087005649,0.,1.552912752\O,1.3660362116,0.,2.0045071801\H,1.3759778 864,0.,2.9670076997\H,-0.5170068185,0.8868058054,1.9285682914\H,-0.517 0068185,-0.8868058054,1.9285682914\H,-1.0023061091,0.,-0.3500742643\H, 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HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 2 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 18 19:58:06 2026.