Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200946/Gau-22413.inp" -scrdir="/scratch/webmo-13362/200946/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22414. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------- 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 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): 34.6915179 8.6642371 7.5984281 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.4850686103 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= 57 RedAO= T EigKep= 8.96D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2277633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.024927509 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0106 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13934 -10.23069 -10.17556 -0.96923 -0.74229 Alpha occ. eigenvalues -- -0.60617 -0.48516 -0.45825 -0.38987 -0.37686 Alpha occ. eigenvalues -- -0.36385 -0.31890 -0.25822 Alpha virt. eigenvalues -- 0.05858 0.11349 0.16060 0.16093 0.16773 Alpha virt. eigenvalues -- 0.18683 0.19629 0.22838 0.52501 0.55331 Alpha virt. eigenvalues -- 0.55468 0.57536 0.65739 0.67685 0.77977 Alpha virt. eigenvalues -- 0.86280 0.86344 0.90096 0.91116 0.93802 Alpha virt. eigenvalues -- 0.98043 1.02145 1.02359 1.16896 1.35756 Alpha virt. eigenvalues -- 1.44853 1.47664 1.64721 1.76619 1.77597 Alpha virt. eigenvalues -- 1.92594 1.94165 1.98114 2.16016 2.18922 Alpha virt. eigenvalues -- 2.30290 2.31182 2.35461 2.43088 2.58650 Alpha virt. eigenvalues -- 2.80081 3.66876 4.17038 4.39718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077762 0.377688 -0.042954 0.005135 -0.042455 -0.042455 2 C 0.377688 4.789799 0.233132 -0.015928 0.366655 0.366655 3 O -0.042954 0.233132 8.284702 0.213274 -0.035105 -0.035105 4 H 0.005135 -0.015928 0.213274 0.434400 -0.003405 -0.003405 5 H -0.042455 0.366655 -0.035105 -0.003405 0.640358 -0.054664 6 H -0.042455 0.366655 -0.035105 -0.003405 -0.054664 0.640358 7 H 0.363568 -0.027789 0.002389 -0.000222 -0.000190 -0.000190 8 H 0.374640 -0.030953 0.002334 -0.000101 -0.006937 0.005874 9 H 0.374640 -0.030953 0.002334 -0.000101 0.005874 -0.006937 7 8 9 1 C 0.363568 0.374640 0.374640 2 C -0.027789 -0.030953 -0.030953 3 O 0.002389 0.002334 0.002334 4 H -0.000222 -0.000101 -0.000101 5 H -0.000190 -0.006937 0.005874 6 H -0.000190 0.005874 -0.006937 7 H 0.572570 -0.027722 -0.027722 8 H -0.027722 0.551005 -0.029877 9 H -0.027722 -0.029877 0.551005 Mulliken charges: 1 1 C -0.445569 2 C -0.028307 3 O -0.625001 4 H 0.370354 5 H 0.129869 6 H 0.129869 7 H 0.145308 8 H 0.161739 9 H 0.161739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023217 2 C 0.231431 3 O -0.254648 Electronic spatial extent (au): = 202.4783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1590 Y= 1.6818 Z= 0.0000 Tot= 1.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0121 YY= -19.8533 ZZ= -19.8780 XY= -2.4011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9024 YY= -0.9388 ZZ= -0.9636 XY= -2.4011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2966 YYY= -0.3493 ZZZ= 0.0000 XYY= -1.5749 XXY= 4.5121 XXZ= 0.0000 XZZ= -1.1226 YZZ= -0.2066 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8709 YYYY= -57.8559 ZZZZ= -31.9491 XXXY= 1.4318 XXXZ= 0.0000 YYYX= 6.0806 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.7966 XXZZ= -34.1838 YYZZ= -13.6383 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1874 N-N= 7.948506861030D+01 E-N=-5.208147228449D+02 KE= 1.533994407094D+02 Symmetry A' KE= 1.447557197414D+02 Symmetry A" KE= 8.643720967920D+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 0.008121067 0.000000000 0.019098290 2 6 0.030994213 0.000000000 0.004606975 3 8 -0.025564326 0.000000000 0.035920224 4 1 -0.007151067 0.000000000 -0.058775910 5 1 -0.002952356 0.003223895 0.003418779 6 1 -0.002952356 -0.003223895 0.003418779 7 1 -0.002944005 0.000000000 -0.001425802 8 1 0.001224416 0.001406564 -0.003130668 9 1 0.001224416 -0.001406564 -0.003130668 ------------------------------------------------------------------- Cartesian Forces: Max 0.058775910 RMS 0.016056564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058775136 RMS 0.013026124 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=-1.56436268D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06360860 RMS(Int)= 0.00108506 Iteration 2 RMS(Cart)= 0.00093887 RMS(Int)= 0.00013677 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00013676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013676 ClnCor: largest displacement from symmetrization is 5.59D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01141 0.00000 -0.03793 -0.03793 2.87225 R2 2.05980 0.00325 0.00000 0.00894 0.00894 2.06874 R3 2.05980 0.00277 0.00000 0.00761 0.00761 2.06741 R4 2.05980 0.00277 0.00000 0.00761 0.00761 2.06741 R5 2.83459 -0.03846 0.00000 -0.11332 -0.11332 2.72126 R6 2.05980 0.00516 0.00000 0.01420 0.01420 2.07400 R7 2.05980 0.00516 0.00000 0.01420 0.01420 2.07400 R8 1.98421 -0.05878 0.00000 -0.14183 -0.14183 1.84238 A1 1.91063 -0.00053 0.00000 -0.00374 -0.00373 1.90691 A2 1.91063 0.00286 0.00000 0.01667 0.01658 1.92721 A3 1.91063 0.00286 0.00000 0.01667 0.01658 1.92721 A4 1.91063 -0.00128 0.00000 -0.00801 -0.00800 1.90264 A5 1.91063 -0.00128 0.00000 -0.00801 -0.00800 1.90264 A6 1.91063 -0.00264 0.00000 -0.01357 -0.01375 1.89689 A7 1.91063 -0.01247 0.00000 -0.05423 -0.05405 1.85658 A8 1.91063 0.00431 0.00000 0.02194 0.02177 1.93240 A9 1.91063 0.00431 0.00000 0.02194 0.02177 1.93240 A10 1.91063 0.00329 0.00000 0.00886 0.00907 1.91970 A11 1.91063 0.00329 0.00000 0.00886 0.00907 1.91970 A12 1.91063 -0.00273 0.00000 -0.00737 -0.00778 1.90285 A13 1.91063 -0.01419 0.00000 -0.08080 -0.08080 1.82983 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00097 0.00000 -0.00892 -0.00910 -1.05630 D3 1.04720 0.00097 0.00000 0.00892 0.00910 1.05630 D4 -1.04720 -0.00014 0.00000 -0.00190 -0.00195 -1.04914 D5 1.04720 -0.00111 0.00000 -0.01082 -0.01105 1.03615 D6 3.14159 0.00083 0.00000 0.00703 0.00716 -3.13444 D7 1.04720 0.00014 0.00000 0.00190 0.00195 1.04914 D8 3.14159 -0.00083 0.00000 -0.00703 -0.00716 3.13444 D9 -1.04720 0.00111 0.00000 0.01082 0.01105 -1.03615 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 0.00035 0.00000 0.00091 0.00085 1.04805 D12 -1.04720 -0.00035 0.00000 -0.00091 -0.00085 -1.04805 Item Value Threshold Converged? Maximum Force 0.058775 0.000450 NO RMS Force 0.013026 0.000300 NO Maximum Displacement 0.254814 0.001800 NO RMS Displacement 0.063132 0.001200 NO Predicted change in Energy=-8.191992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023432 0.000000 0.036177 2 6 0 0.002383 0.000000 1.555960 3 8 0 1.378254 0.000000 1.981014 4 1 0 1.338686 0.000000 2.955158 5 1 0 -0.508100 0.893642 1.937199 6 1 0 -0.508100 -0.893642 1.937199 7 1 0 -1.004941 0.000000 -0.339161 8 1 0 0.539576 0.888908 -0.338439 9 1 0 0.539576 -0.888908 -0.338439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519928 0.000000 3 O 2.370217 1.440031 0.000000 4 H 3.201616 1.934803 0.974948 0.000000 5 H 2.166796 1.097512 2.087785 2.290296 0.000000 6 H 2.166796 1.097512 2.087785 2.290296 1.787284 7 H 1.094728 2.146202 3.326083 4.042911 2.495448 8 H 1.094029 2.160435 2.621717 3.503786 2.505229 9 H 1.094029 2.160435 2.621717 3.503786 3.074676 6 7 8 9 6 H 0.000000 7 H 2.495448 0.000000 8 H 3.074676 1.782047 0.000000 9 H 2.505229 1.782047 1.777816 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 1.172171 -0.399699 0.000000 2 6 0 0.000000 0.567874 0.000000 3 8 0 -1.192607 -0.239207 0.000000 4 1 0 -1.927621 0.401322 0.000000 5 1 0 0.022141 1.204620 0.893642 6 1 0 0.022141 1.204620 -0.893642 7 1 0 2.108521 0.167469 0.000000 8 1 0 1.141322 -1.036715 0.888908 9 1 0 1.141322 -1.036715 -0.888908 --------------------------------------------------------------------- Rotational constants (GHZ): 34.1929918 9.4380646 8.1614972 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5351660532 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= 57 RedAO= T EigKep= 8.27D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000000 0.000000 0.017070 Ang= 1.96 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2277633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033175345 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0092 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 -0.005628959 0.000000000 0.002766980 2 6 0.016193293 0.000000000 -0.004638189 3 8 -0.009284922 0.000000000 0.008771636 4 1 0.005222958 0.000000000 -0.004192799 5 1 -0.003289122 0.000597114 0.000268813 6 1 -0.003289122 -0.000597114 0.000268813 7 1 -0.000107721 0.000000000 -0.003051632 8 1 0.000091797 0.000068372 -0.000096811 9 1 0.000091797 -0.000068372 -0.000096811 ------------------------------------------------------------------- Cartesian Forces: Max 0.016193293 RMS 0.004566182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009292932 RMS 0.002445664 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= -8.25D-03 DEPred=-8.19D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D-01 6.5052D-01 Trust test= 1.01D+00 RLast= 2.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05296 0.05560 0.05673 Eigenvalues --- 0.05708 0.10727 0.13359 0.15805 0.16000 Eigenvalues --- 0.16000 0.17214 0.22957 0.28704 0.31936 Eigenvalues --- 0.34545 0.34813 0.34813 0.34813 0.34837 Eigenvalues --- 0.38517 RFO step: Lambda=-1.21689263D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01312. Iteration 1 RMS(Cart)= 0.01509539 RMS(Int)= 0.00029875 Iteration 2 RMS(Cart)= 0.00035048 RMS(Int)= 0.00012687 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012687 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87225 0.00040 0.00050 -0.00239 -0.00189 2.87035 R2 2.06874 0.00115 -0.00012 0.00412 0.00400 2.07274 R3 2.06741 0.00013 -0.00010 0.00113 0.00103 2.06845 R4 2.06741 0.00013 -0.00010 0.00113 0.00103 2.06845 R5 2.72126 -0.00253 0.00149 -0.01894 -0.01745 2.70381 R6 2.07400 0.00211 -0.00019 0.00736 0.00718 2.08117 R7 2.07400 0.00211 -0.00019 0.00736 0.00718 2.08117 R8 1.84238 -0.00440 0.00186 -0.02484 -0.02298 1.81941 A1 1.90691 0.00431 0.00005 0.02919 0.02919 1.93609 A2 1.92721 -0.00066 -0.00022 -0.00395 -0.00422 1.92300 A3 1.92721 -0.00066 -0.00022 -0.00395 -0.00422 1.92300 A4 1.90264 -0.00152 0.00010 -0.00698 -0.00693 1.89571 A5 1.90264 -0.00152 0.00010 -0.00698 -0.00693 1.89571 A6 1.89689 -0.00002 0.00018 -0.00767 -0.00754 1.88935 A7 1.85658 0.00516 0.00071 0.02491 0.02554 1.88212 A8 1.93240 -0.00190 -0.00029 -0.01148 -0.01209 1.92031 A9 1.93240 -0.00190 -0.00029 -0.01148 -0.01209 1.92031 A10 1.91970 -0.00040 -0.00012 0.01228 0.01220 1.93190 A11 1.91970 -0.00040 -0.00012 0.01228 0.01220 1.93190 A12 1.90285 -0.00046 0.00010 -0.02494 -0.02518 1.87767 A13 1.82983 0.00929 0.00106 0.04859 0.04965 1.87949 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05630 0.00157 0.00012 0.02341 0.02339 -1.03291 D3 1.05630 -0.00157 -0.00012 -0.02341 -0.02339 1.03291 D4 -1.04914 0.00044 0.00003 0.00735 0.00738 -1.04177 D5 1.03615 0.00200 0.00014 0.03076 0.03077 1.06691 D6 -3.13444 -0.00113 -0.00009 -0.01606 -0.01601 3.13273 D7 1.04914 -0.00044 -0.00003 -0.00735 -0.00738 1.04177 D8 3.13444 0.00113 0.00009 0.01606 0.01601 -3.13273 D9 -1.03615 -0.00200 -0.00014 -0.03076 -0.03077 -1.06691 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04805 -0.00054 -0.00001 -0.00767 -0.00787 1.04018 D12 -1.04805 0.00054 0.00001 0.00767 0.00787 -1.04018 Item Value Threshold Converged? Maximum Force 0.009293 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.055860 0.001800 NO RMS Displacement 0.014936 0.001200 NO Predicted change in Energy=-6.148180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016901 0.000000 0.037866 2 6 0 0.012674 0.000000 1.556786 3 8 0 1.373463 0.000000 1.998858 4 1 0 1.368246 0.000000 2.961632 5 1 0 -0.518486 0.888614 1.932444 6 1 0 -0.518486 -0.888614 1.932444 7 1 0 -1.006478 0.000000 -0.356808 8 1 0 0.536465 0.886940 -0.338278 9 1 0 0.536465 -0.886940 -0.338278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518926 0.000000 3 O 2.384481 1.430795 0.000000 4 H 3.220954 1.952221 0.962788 0.000000 5 H 2.160023 1.101310 2.091295 2.325643 0.000000 6 H 2.160023 1.101310 2.091295 2.325643 1.777228 7 H 1.096846 2.168066 3.348623 4.080607 2.503686 8 H 1.094574 2.156916 2.636177 3.516806 2.503817 9 H 1.094574 2.156916 2.636177 3.516806 3.069477 6 7 8 9 6 H 0.000000 7 H 2.503686 0.000000 8 H 3.069477 1.779798 0.000000 9 H 2.503817 1.779798 1.773879 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 1.176324 -0.404313 0.000000 2 6 0 0.000000 0.556624 0.000000 3 8 0 -1.201093 -0.220905 0.000000 4 1 0 -1.945111 0.390159 0.000000 5 1 0 0.043301 1.205757 0.888614 6 1 0 0.043301 1.205757 -0.888614 7 1 0 2.127894 0.141201 0.000000 8 1 0 1.140710 -1.044752 0.886940 9 1 0 1.140710 -1.044752 -0.886940 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9458417 9.3268344 8.1129689 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5581211343 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= 57 RedAO= T EigKep= 8.36D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004014 Ang= 0.46 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2277633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033740118 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 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 -0.000123488 0.000000000 -0.000047097 2 6 0.003428578 0.000000000 0.001151968 3 8 -0.002754127 0.000000000 -0.007497647 4 1 0.000057666 0.000000000 0.006142698 5 1 -0.000721774 0.000160049 0.000185604 6 1 -0.000721774 -0.000160049 0.000185604 7 1 0.000627386 0.000000000 0.000643443 8 1 0.000103766 0.000091548 -0.000382287 9 1 0.000103766 -0.000091548 -0.000382287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497647 RMS 0.002081096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006145085 RMS 0.001239946 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= -5.65D-04 DEPred=-6.15D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0108D-01 Trust test= 9.19D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05091 0.05398 0.05490 Eigenvalues --- 0.05630 0.10722 0.13490 0.15325 0.16000 Eigenvalues --- 0.16088 0.16919 0.23306 0.28649 0.30816 Eigenvalues --- 0.34696 0.34813 0.34813 0.34822 0.35122 Eigenvalues --- 0.48056 RFO step: Lambda=-1.16674575D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06830. Iteration 1 RMS(Cart)= 0.00295440 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 ClnCor: largest displacement from symmetrization is 1.82D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87035 0.00017 0.00013 0.00014 0.00027 2.87062 R2 2.07274 -0.00082 -0.00027 -0.00155 -0.00183 2.07091 R3 2.06845 0.00026 -0.00007 0.00083 0.00076 2.06921 R4 2.06845 0.00026 -0.00007 0.00083 0.00076 2.06921 R5 2.70381 -0.00299 0.00119 -0.01115 -0.00996 2.69386 R6 2.08117 0.00054 -0.00049 0.00243 0.00194 2.08312 R7 2.08117 0.00054 -0.00049 0.00243 0.00194 2.08312 R8 1.81941 0.00615 0.00157 0.01032 0.01189 1.83130 A1 1.93609 -0.00072 -0.00199 -0.00068 -0.00266 1.93343 A2 1.92300 0.00049 0.00029 0.00255 0.00284 1.92583 A3 1.92300 0.00049 0.00029 0.00255 0.00284 1.92583 A4 1.89571 0.00005 0.00047 -0.00126 -0.00078 1.89493 A5 1.89571 0.00005 0.00047 -0.00126 -0.00078 1.89493 A6 1.88935 -0.00036 0.00051 -0.00204 -0.00153 1.88782 A7 1.88212 -0.00084 -0.00174 0.00047 -0.00127 1.88085 A8 1.92031 0.00013 0.00083 -0.00168 -0.00083 1.91948 A9 1.92031 0.00013 0.00083 -0.00168 -0.00083 1.91948 A10 1.93190 0.00047 -0.00083 0.00503 0.00420 1.93610 A11 1.93190 0.00047 -0.00083 0.00503 0.00420 1.93610 A12 1.87767 -0.00036 0.00172 -0.00717 -0.00544 1.87223 A13 1.87949 0.00016 -0.00339 0.00725 0.00386 1.88335 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03291 0.00014 -0.00160 0.00543 0.00384 -1.02907 D3 1.03291 -0.00014 0.00160 -0.00543 -0.00384 1.02907 D4 -1.04177 -0.00008 -0.00050 -0.00034 -0.00085 -1.04261 D5 1.06691 0.00006 -0.00210 0.00509 0.00299 1.06990 D6 3.13273 -0.00022 0.00109 -0.00576 -0.00468 3.12805 D7 1.04177 0.00008 0.00050 0.00034 0.00085 1.04261 D8 -3.13273 0.00022 -0.00109 0.00576 0.00468 -3.12805 D9 -1.06691 -0.00006 0.00210 -0.00509 -0.00299 -1.06990 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04018 0.00008 0.00054 -0.00124 -0.00068 1.03950 D12 -1.04018 -0.00008 -0.00054 0.00124 0.00068 -1.03950 Item Value Threshold Converged? Maximum Force 0.006145 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.006830 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-6.148821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018400 0.000000 0.038301 2 6 0 0.014329 0.000000 1.557365 3 8 0 1.370711 0.000000 1.995947 4 1 0 1.370533 0.000000 2.965028 5 1 0 -0.520854 0.887671 1.932560 6 1 0 -0.520854 -0.887671 1.932560 7 1 0 -1.005165 0.000000 -0.353193 8 1 0 0.536833 0.886776 -0.340950 9 1 0 0.536833 -0.886776 -0.340950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519069 0.000000 3 O 2.379311 1.425527 0.000000 4 H 3.223971 1.954687 0.969081 0.000000 5 H 2.160317 1.102339 2.090454 2.330514 0.000000 6 H 2.160317 1.102339 2.090454 2.330514 1.775342 7 H 1.095880 2.165549 3.341145 4.080996 2.499436 8 H 1.094978 2.159394 2.634922 3.522913 2.507498 9 H 1.094978 2.159394 2.634922 3.522913 3.071842 6 7 8 9 6 H 0.000000 7 H 2.499436 0.000000 8 H 3.071842 1.778842 0.000000 9 H 2.507498 1.778842 1.773553 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 1.173009 -0.409230 0.000000 2 6 0 0.000000 0.555975 0.000000 3 8 0 -1.198439 -0.215953 0.000000 4 1 0 -1.948287 0.397924 0.000000 5 1 0 0.048583 1.207765 0.887671 6 1 0 0.048583 1.207765 -0.887671 7 1 0 2.124228 0.134955 0.000000 8 1 0 1.138174 -1.050628 0.886776 9 1 0 1.138174 -1.050628 -0.886776 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9536777 9.3561531 8.1345310 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6121494651 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= 57 RedAO= T EigKep= 8.34D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001830 Ang= 0.21 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") Keep R1 ints in memory in symmetry-blocked form, NReq=2277633. 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) = -155.033803965 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0092 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 -0.000020714 0.000000000 -0.000405227 2 6 0.000523285 0.000000000 0.000512230 3 8 -0.000031039 0.000000000 -0.000166933 4 1 -0.000084086 0.000000000 -0.000045654 5 1 -0.000235343 0.000062444 -0.000040555 6 1 -0.000235343 -0.000062444 -0.000040555 7 1 0.000051063 0.000000000 0.000217892 8 1 0.000016088 -0.000010751 -0.000015598 9 1 0.000016088 0.000010751 -0.000015598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523285 RMS 0.000183788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275715 RMS 0.000107823 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= -6.38D-05 DEPred=-6.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4027D-02 Trust test= 1.04D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05029 0.05087 0.05496 Eigenvalues --- 0.05607 0.10553 0.13487 0.15545 0.15988 Eigenvalues --- 0.16000 0.17300 0.23408 0.28364 0.31051 Eigenvalues --- 0.34655 0.34804 0.34813 0.34813 0.35217 Eigenvalues --- 0.49547 RFO step: Lambda=-2.63204055D-06 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.05179. Iteration 1 RMS(Cart)= 0.00099915 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 6.20D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87062 0.00022 0.00001 0.00078 0.00080 2.87142 R2 2.07091 -0.00013 -0.00009 -0.00030 -0.00039 2.07052 R3 2.06921 0.00001 0.00004 0.00001 0.00005 2.06926 R4 2.06921 0.00001 0.00004 0.00001 0.00005 2.06926 R5 2.69386 -0.00018 -0.00052 -0.00055 -0.00106 2.69279 R6 2.08312 0.00015 0.00010 0.00049 0.00059 2.08371 R7 2.08312 0.00015 0.00010 0.00049 0.00059 2.08371 R8 1.83130 -0.00004 0.00062 -0.00069 -0.00008 1.83122 A1 1.93343 -0.00028 -0.00014 -0.00162 -0.00176 1.93167 A2 1.92583 0.00006 0.00015 0.00038 0.00053 1.92636 A3 1.92583 0.00006 0.00015 0.00038 0.00053 1.92636 A4 1.89493 0.00010 -0.00004 0.00042 0.00038 1.89532 A5 1.89493 0.00010 -0.00004 0.00042 0.00038 1.89532 A6 1.88782 -0.00003 -0.00008 0.00006 -0.00002 1.88780 A7 1.88085 -0.00007 -0.00007 0.00022 0.00016 1.88101 A8 1.91948 -0.00009 -0.00004 -0.00119 -0.00124 1.91825 A9 1.91948 -0.00009 -0.00004 -0.00119 -0.00124 1.91825 A10 1.93610 0.00014 0.00022 0.00165 0.00187 1.93797 A11 1.93610 0.00014 0.00022 0.00165 0.00187 1.93797 A12 1.87223 -0.00003 -0.00028 -0.00119 -0.00147 1.87076 A13 1.88335 -0.00016 0.00020 -0.00068 -0.00048 1.88287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02907 0.00008 0.00020 0.00145 0.00164 -1.02743 D3 1.02907 -0.00008 -0.00020 -0.00145 -0.00164 1.02743 D4 -1.04261 -0.00002 -0.00004 -0.00028 -0.00032 -1.04293 D5 1.06990 0.00006 0.00015 0.00117 0.00132 1.07123 D6 3.12805 -0.00009 -0.00024 -0.00172 -0.00196 3.12609 D7 1.04261 0.00002 0.00004 0.00028 0.00032 1.04293 D8 -3.12805 0.00009 0.00024 0.00172 0.00196 -3.12609 D9 -1.06990 -0.00006 -0.00015 -0.00117 -0.00132 -1.07123 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03950 0.00007 -0.00004 0.00033 0.00030 1.03979 D12 -1.03950 -0.00007 0.00004 -0.00033 -0.00030 -1.03979 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.003903 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-1.440805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018941 0.000000 0.038275 2 6 0 0.015186 0.000000 1.557762 3 8 0 1.371056 0.000000 1.996102 4 1 0 1.370463 0.000000 2.965141 5 1 0 -0.521765 0.887440 1.931890 6 1 0 -0.521765 -0.887440 1.931890 7 1 0 -1.005198 0.000000 -0.351128 8 1 0 0.536924 0.886791 -0.341634 9 1 0 0.536924 -0.886791 -0.341634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519491 0.000000 3 O 2.379349 1.424965 0.000000 4 H 3.223841 1.953840 0.969039 0.000000 5 H 2.160021 1.102651 2.091518 2.331455 0.000000 6 H 2.160021 1.102651 2.091518 2.331455 1.774880 7 H 1.095672 2.164497 3.340071 4.079388 2.496683 8 H 1.095005 2.160165 2.635751 3.523627 2.507934 9 H 1.095005 2.160165 2.635751 3.523627 3.072072 6 7 8 9 6 H 0.000000 7 H 2.496683 0.000000 8 H 3.072072 1.778941 0.000000 9 H 2.507934 1.778941 1.773582 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 1.172610 -0.410583 0.000000 2 6 0 0.000000 0.555771 0.000000 3 8 0 -1.198667 -0.214763 0.000000 4 1 0 -1.947631 0.400128 0.000000 5 1 0 0.051155 1.208207 0.887440 6 1 0 0.051155 1.208207 -0.887440 7 1 0 2.123097 0.134459 0.000000 8 1 0 1.137953 -1.052016 0.886791 9 1 0 1.137953 -1.052016 -0.886791 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9494148 9.3565166 8.1343721 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6128516907 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= 57 RedAO= T EigKep= 8.35D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000479 Ang= 0.05 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") Keep R1 ints in memory in symmetry-blocked form, NReq=2277633. 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) = -155.033805303 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0092 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 0.000014887 0.000000000 -0.000157080 2 6 0.000003895 0.000000000 0.000022963 3 8 -0.000049763 0.000000000 0.000023744 4 1 0.000004107 0.000000000 0.000017235 5 1 0.000037396 0.000017712 0.000009170 6 1 0.000037396 -0.000017712 0.000009170 7 1 -0.000034163 0.000000000 0.000035290 8 1 -0.000006877 -0.000012738 0.000019755 9 1 -0.000006877 0.000012738 0.000019755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157080 RMS 0.000036513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103243 RMS 0.000031529 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= -1.34D-06 DEPred=-1.44D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 8.4853D-01 1.8013D-02 Trust test= 9.29D-01 RLast= 6.00D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.05084 0.05252 0.05506 Eigenvalues --- 0.05613 0.10911 0.13488 0.14942 0.15582 Eigenvalues --- 0.16000 0.16970 0.23988 0.27125 0.32132 Eigenvalues --- 0.34757 0.34813 0.34813 0.34991 0.35507 Eigenvalues --- 0.48963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.05915855D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98064 0.01936 Iteration 1 RMS(Cart)= 0.00032400 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.49D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 0.00008 -0.00002 0.00034 0.00033 2.87175 R2 2.07052 0.00002 0.00001 0.00002 0.00003 2.07055 R3 2.06926 -0.00002 0.00000 -0.00005 -0.00005 2.06921 R4 2.06926 -0.00002 0.00000 -0.00005 -0.00005 2.06921 R5 2.69279 -0.00004 0.00002 -0.00016 -0.00013 2.69266 R6 2.08371 0.00000 -0.00001 0.00003 0.00002 2.08373 R7 2.08371 0.00000 -0.00001 0.00003 0.00002 2.08373 R8 1.83122 0.00002 0.00000 0.00006 0.00006 1.83128 A1 1.93167 -0.00005 0.00003 -0.00047 -0.00044 1.93123 A2 1.92636 -0.00001 -0.00001 -0.00001 -0.00002 1.92634 A3 1.92636 -0.00001 -0.00001 -0.00001 -0.00002 1.92634 A4 1.89532 0.00003 -0.00001 0.00020 0.00019 1.89551 A5 1.89532 0.00003 -0.00001 0.00020 0.00019 1.89551 A6 1.88780 0.00001 0.00000 0.00012 0.00012 1.88791 A7 1.88101 0.00010 0.00000 0.00042 0.00042 1.88143 A8 1.91825 -0.00001 0.00002 -0.00004 -0.00002 1.91823 A9 1.91825 -0.00001 0.00002 -0.00004 -0.00002 1.91823 A10 1.93797 -0.00005 -0.00004 -0.00024 -0.00028 1.93769 A11 1.93797 -0.00005 -0.00004 -0.00024 -0.00028 1.93769 A12 1.87076 0.00003 0.00003 0.00014 0.00017 1.87093 A13 1.88287 0.00000 0.00001 -0.00008 -0.00007 1.88280 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02743 -0.00001 -0.00003 -0.00006 -0.00009 -1.02752 D3 1.02743 0.00001 0.00003 0.00006 0.00009 1.02752 D4 -1.04293 0.00000 0.00001 -0.00006 -0.00006 -1.04299 D5 1.07123 -0.00001 -0.00003 -0.00013 -0.00015 1.07108 D6 3.12609 0.00001 0.00004 0.00000 0.00003 3.12612 D7 1.04293 0.00000 -0.00001 0.00006 0.00006 1.04299 D8 -3.12609 -0.00001 -0.00004 0.00000 -0.00003 -3.12612 D9 -1.07123 0.00001 0.00003 0.00013 0.00015 -1.07108 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03979 -0.00002 -0.00001 -0.00007 -0.00008 1.03972 D12 -1.03979 0.00002 0.00001 0.00007 0.00008 -1.03972 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-7.862936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1027 -DE/DX = 0.0 ! ! R8 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6764 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.3721 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3721 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5936 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5936 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7739 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 109.9074 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9074 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0375 -DE/DX = -0.0001 ! ! A11 A(3,2,6) 111.0375 -DE/DX = -0.0001 ! ! A12 A(5,2,6) 107.1866 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.8804 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.8675 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.8675 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.7557 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 61.3768 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.1118 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.7557 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.1118 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -61.3768 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5759 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018941 0.000000 0.038275 2 6 0 0.015186 0.000000 1.557762 3 8 0 1.371056 0.000000 1.996102 4 1 0 1.370463 0.000000 2.965141 5 1 0 -0.521765 0.887440 1.931890 6 1 0 -0.521765 -0.887440 1.931890 7 1 0 -1.005198 0.000000 -0.351128 8 1 0 0.536924 0.886791 -0.341634 9 1 0 0.536924 -0.886791 -0.341634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519491 0.000000 3 O 2.379349 1.424965 0.000000 4 H 3.223841 1.953840 0.969039 0.000000 5 H 2.160021 1.102651 2.091518 2.331455 0.000000 6 H 2.160021 1.102651 2.091518 2.331455 1.774880 7 H 1.095672 2.164497 3.340071 4.079388 2.496683 8 H 1.095005 2.160165 2.635751 3.523627 2.507934 9 H 1.095005 2.160165 2.635751 3.523627 3.072072 6 7 8 9 6 H 0.000000 7 H 2.496683 0.000000 8 H 3.072072 1.778941 0.000000 9 H 2.507934 1.778941 1.773582 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 1.172610 -0.410583 0.000000 2 6 0 0.000000 0.555771 0.000000 3 8 0 -1.198667 -0.214763 0.000000 4 1 0 -1.947631 0.400128 0.000000 5 1 0 0.051155 1.208207 0.887440 6 1 0 0.051155 1.208207 -0.887440 7 1 0 2.123097 0.134459 0.000000 8 1 0 1.137953 -1.052016 0.886791 9 1 0 1.137953 -1.052016 -0.886791 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9494148 9.3565166 8.1343721 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13708 -10.22827 -10.17167 -1.00875 -0.74326 Alpha occ. eigenvalues -- -0.60562 -0.51033 -0.45899 -0.39452 -0.37881 Alpha occ. eigenvalues -- -0.36053 -0.32533 -0.26157 Alpha virt. eigenvalues -- 0.07662 0.11919 0.15740 0.16217 0.17564 Alpha virt. eigenvalues -- 0.19931 0.21387 0.24014 0.52859 0.55880 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67010 0.68387 0.80856 Alpha virt. eigenvalues -- 0.85088 0.87446 0.89557 0.90855 0.93577 Alpha virt. eigenvalues -- 0.99241 1.02277 1.02609 1.16344 1.37611 Alpha virt. eigenvalues -- 1.44690 1.48431 1.65506 1.74617 1.78976 Alpha virt. eigenvalues -- 1.92573 1.94699 2.03688 2.16769 2.22135 Alpha virt. eigenvalues -- 2.32849 2.38254 2.40783 2.49369 2.61447 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081760 0.385325 -0.056943 0.007165 -0.042245 -0.042245 2 C 0.385325 4.764810 0.256269 -0.022456 0.366214 0.366214 3 O -0.056943 0.256269 8.254230 0.231014 -0.039841 -0.039841 4 H 0.007165 -0.022456 0.231014 0.403439 -0.004024 -0.004024 5 H -0.042245 0.366214 -0.039841 -0.004024 0.664126 -0.060877 6 H -0.042245 0.366214 -0.039841 -0.004024 -0.060877 0.664126 7 H 0.360318 -0.027850 0.003059 -0.000321 0.000035 0.000035 8 H 0.374241 -0.031298 0.002604 -0.000098 -0.007437 0.006079 9 H 0.374241 -0.031298 0.002604 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360318 0.374241 0.374241 2 C -0.027850 -0.031298 -0.031298 3 O 0.003059 0.002604 0.002604 4 H -0.000321 -0.000098 -0.000098 5 H 0.000035 -0.007437 0.006079 6 H 0.000035 0.006079 -0.007437 7 H 0.580808 -0.027883 -0.027883 8 H -0.027883 0.557613 -0.031661 9 H -0.027883 -0.031661 0.557613 Mulliken charges: 1 1 C -0.441617 2 C -0.025930 3 O -0.613154 4 H 0.389402 5 H 0.117969 6 H 0.117969 7 H 0.139681 8 H 0.157840 9 H 0.157840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013744 2 C 0.210007 3 O -0.223752 Electronic spatial extent (au): = 193.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5623 Z= 0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3397 YY= -19.7178 ZZ= -19.9409 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7184 ZZ= -0.9414 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1998 YYY= -0.3115 ZZZ= 0.0000 XYY= -2.0531 XXY= 4.3940 XXZ= 0.0000 XZZ= -1.4410 YZZ= -0.2938 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5591 YYYY= -59.9184 ZZZZ= -32.3915 XXXY= 3.8994 XXXZ= 0.0000 YYYX= 8.3800 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5854 XXZZ= -31.8612 YYZZ= -14.1412 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1388 N-N= 8.161285169072D+01 E-N=-5.251350127634D+02 KE= 1.536195963402D+02 Symmetry A' KE= 1.450091439636D+02 Symmetry A" KE= 8.610452376607D+00 B after Tr= 0.014340 0.000000 0.000209 Rot= 0.999999 0.000000 0.001050 0.000000 Ang= 0.12 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=1.51949147 B2=1.42496537 B3=0.96903907 B4=1.10265058 B5=1.10265058 B6=1.09567177 B7=1.09500463 B8=1.09500463 A1=107.77392881 A2=107.88043042 A3=109.90740641 A4=109.90740641 A5=110.6764442 A6=110.37209247 A7=110.37209247 D1=180. D2=121.13251086 D3=-121.13251086 D4=180. D5=-59.75572741 D6=59.75572741 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H6O1\SBLOCK\23-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Ethanol\\0,1\C,0.016409 2716,0.,0.0392071194\C,0.01265391,0.,1.5586939523\O,1.368524194,0.,1.9 970340871\H,1.3679305043,0.,2.9660729753\H,-0.524297477,0.8874400707,1 .9328217701\H,-0.524297477,-0.8874400707,1.9328217701\H,-1.0077302182, 0.,-0.3501961846\H,0.5343921353,0.886790851,-0.340701926\H,0.534392135 3,-0.886790851,-0.340701926\\Version=EM64L-G09RevD.01\State=1-A'\HF=-1 55.0338053\RMSD=4.551e-09\RMSF=3.651e-05\Dipole=-0.4706571,0.,0.395414 6\Quadrupole=-1.578088,-0.6999188,2.2780068,0.,0.5162942,0.\PG=CS [SG( C2H2O1),X(H4)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:32:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.chk" ------- Ethanol ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0189413039,0.,0.038275456 C,0,0.0151859424,0.,1.5577622888 O,0,1.3710562264,0.,1.9961024237 H,0,1.3704625366,0.,2.9651413118 H,0,-0.5217654446,0.8874400707,1.9318901066 H,0,-0.5217654446,-0.8874400707,1.9318901066 H,0,-1.0051981859,0.,-0.351127848 H,0,0.5369241676,0.886790851,-0.3416335894 H,0,0.5369241676,-0.886790851,-0.3416335894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.425 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1027 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1027 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.969 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.6764 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.3721 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.3721 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.5936 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.5936 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.1628 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7739 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.9074 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.9074 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.0375 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.0375 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.1866 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.8804 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -58.8675 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 58.8675 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -59.7557 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 61.3768 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.1118 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 59.7557 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.1118 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -61.3768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.5759 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.5759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.018941 0.000000 0.038275 2 6 0 0.015186 0.000000 1.557762 3 8 0 1.371056 0.000000 1.996102 4 1 0 1.370463 0.000000 2.965141 5 1 0 -0.521765 0.887440 1.931890 6 1 0 -0.521765 -0.887440 1.931890 7 1 0 -1.005198 0.000000 -0.351128 8 1 0 0.536924 0.886791 -0.341634 9 1 0 0.536924 -0.886791 -0.341634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519491 0.000000 3 O 2.379349 1.424965 0.000000 4 H 3.223841 1.953840 0.969039 0.000000 5 H 2.160021 1.102651 2.091518 2.331455 0.000000 6 H 2.160021 1.102651 2.091518 2.331455 1.774880 7 H 1.095672 2.164497 3.340071 4.079388 2.496683 8 H 1.095005 2.160165 2.635751 3.523627 2.507934 9 H 1.095005 2.160165 2.635751 3.523627 3.072072 6 7 8 9 6 H 0.000000 7 H 2.496683 0.000000 8 H 3.072072 1.778941 0.000000 9 H 2.507934 1.778941 1.773582 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 1.172610 -0.410583 0.000000 2 6 0 0.000000 0.555771 0.000000 3 8 0 -1.198667 -0.214763 0.000000 4 1 0 -1.947631 0.400128 0.000000 5 1 0 0.051155 1.208207 0.887440 6 1 0 0.051155 1.208207 -0.887440 7 1 0 2.123097 0.134459 0.000000 8 1 0 1.137953 -1.052016 0.886791 9 1 0 1.137953 -1.052016 -0.886791 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9494148 9.3565166 8.1343721 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6128516907 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= 57 RedAO= T EigKep= 8.35D-03 NBF= 41 16 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 41 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/200946/Gau-22414.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') Keep R1 ints in memory in symmetry-blocked form, NReq=2277633. 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) = -155.033805303 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 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=2249651. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.38D-15 4.17D-09 XBig12= 1.49D+01 1.61D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.38D-15 4.17D-09 XBig12= 5.68D-01 2.26D-01. 24 vectors produced by pass 2 Test12= 2.38D-15 4.17D-09 XBig12= 4.77D-03 1.37D-02. 24 vectors produced by pass 3 Test12= 2.38D-15 4.17D-09 XBig12= 5.46D-06 5.46D-04. 24 vectors produced by pass 4 Test12= 2.38D-15 4.17D-09 XBig12= 4.90D-09 2.00D-05. 9 vectors produced by pass 5 Test12= 2.38D-15 4.17D-09 XBig12= 2.29D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 2.38D-15 4.17D-09 XBig12= 1.45D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 131 with 24 vectors. Isotropic polarizability for W= 0.000000 26.39 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13708 -10.22827 -10.17167 -1.00875 -0.74326 Alpha occ. eigenvalues -- -0.60562 -0.51033 -0.45899 -0.39452 -0.37881 Alpha occ. eigenvalues -- -0.36053 -0.32533 -0.26157 Alpha virt. eigenvalues -- 0.07662 0.11919 0.15740 0.16217 0.17564 Alpha virt. eigenvalues -- 0.19931 0.21387 0.24014 0.52859 0.55880 Alpha virt. eigenvalues -- 0.56206 0.58428 0.67010 0.68387 0.80856 Alpha virt. eigenvalues -- 0.85088 0.87446 0.89557 0.90855 0.93577 Alpha virt. eigenvalues -- 0.99241 1.02277 1.02609 1.16344 1.37611 Alpha virt. eigenvalues -- 1.44690 1.48431 1.65506 1.74617 1.78976 Alpha virt. eigenvalues -- 1.92573 1.94699 2.03688 2.16769 2.22135 Alpha virt. eigenvalues -- 2.32849 2.38254 2.40783 2.49369 2.61447 Alpha virt. eigenvalues -- 2.83969 3.71803 4.17295 4.39864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081760 0.385325 -0.056943 0.007165 -0.042245 -0.042245 2 C 0.385325 4.764810 0.256269 -0.022456 0.366214 0.366214 3 O -0.056943 0.256269 8.254230 0.231014 -0.039841 -0.039841 4 H 0.007165 -0.022456 0.231014 0.403439 -0.004024 -0.004024 5 H -0.042245 0.366214 -0.039841 -0.004024 0.664126 -0.060877 6 H -0.042245 0.366214 -0.039841 -0.004024 -0.060877 0.664126 7 H 0.360318 -0.027850 0.003059 -0.000321 0.000035 0.000035 8 H 0.374241 -0.031298 0.002604 -0.000098 -0.007437 0.006079 9 H 0.374241 -0.031298 0.002604 -0.000098 0.006079 -0.007437 7 8 9 1 C 0.360318 0.374241 0.374241 2 C -0.027850 -0.031298 -0.031298 3 O 0.003059 0.002604 0.002604 4 H -0.000321 -0.000098 -0.000098 5 H 0.000035 -0.007437 0.006079 6 H 0.000035 0.006079 -0.007437 7 H 0.580808 -0.027883 -0.027883 8 H -0.027883 0.557613 -0.031661 9 H -0.027883 -0.031661 0.557613 Mulliken charges: 1 1 C -0.441617 2 C -0.025930 3 O -0.613154 4 H 0.389402 5 H 0.117969 6 H 0.117969 7 H 0.139681 8 H 0.157840 9 H 0.157840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013744 2 C 0.210007 3 O -0.223752 APT charges: 1 1 C 0.048014 2 C 0.577720 3 O -0.589150 4 H 0.230057 5 H -0.109395 6 H -0.109395 7 H -0.018938 8 H -0.014456 9 H -0.014456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000163 2 C 0.358930 3 O -0.359093 Electronic spatial extent (au): = 193.5517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 1.5623 Z= 0.0000 Tot= 1.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3397 YY= -19.7178 ZZ= -19.9409 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6598 YY= -0.7184 ZZ= -0.9414 XY= -2.4070 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1998 YYY= -0.3115 ZZZ= 0.0000 XYY= -2.0531 XXY= 4.3940 XXZ= 0.0000 XZZ= -1.4410 YZZ= -0.2938 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5591 YYYY= -59.9184 ZZZZ= -32.3915 XXXY= 3.8994 XXXZ= 0.0000 YYYX= 8.3800 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5854 XXZZ= -31.8612 YYZZ= -14.1412 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1388 N-N= 8.161285169072D+01 E-N=-5.251350123294D+02 KE= 1.536195961699D+02 Symmetry A' KE= 1.450091438563D+02 Symmetry A" KE= 8.610452313651D+00 Exact polarizability: 29.452 -0.948 25.941 0.000 0.000 23.786 Approx polarizability: 35.434 0.521 33.759 0.000 0.000 31.001 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 --- -12.8834 -0.0010 -0.0004 0.0005 15.4468 16.0889 Low frequencies --- 249.6347 298.8346 418.1178 Diagonal vibrational polarizability: 4.5904790 1.3928553 44.7570254 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 -- 249.6235 298.8279 418.1175 Red. masses -- 1.1522 1.0688 2.6437 Frc consts -- 0.0423 0.0562 0.2723 IR Inten -- 36.2764 94.9645 11.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.03 -0.20 -0.02 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.01 0.19 0.00 3 8 0.00 0.00 0.09 0.00 0.00 -0.03 0.21 -0.09 0.00 4 1 0.00 0.00 -0.44 0.00 0.00 0.88 -0.01 -0.36 0.00 5 1 0.04 0.07 -0.10 -0.01 0.03 -0.09 -0.05 0.18 0.01 6 1 -0.04 -0.07 -0.10 0.01 -0.03 -0.09 -0.05 0.18 -0.01 7 1 0.00 0.00 0.52 0.00 0.00 0.29 0.02 -0.42 0.00 8 1 -0.32 -0.30 -0.24 -0.20 -0.11 -0.06 -0.50 -0.02 -0.01 9 1 0.32 0.30 -0.24 0.20 0.11 -0.06 -0.50 -0.02 0.01 4 5 6 A" A' A' Frequencies -- 830.5989 912.1104 1043.0197 Red. masses -- 1.0801 2.2042 2.1758 Frc consts -- 0.4391 1.0804 1.3946 IR Inten -- 0.0172 10.0937 56.0972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.21 -0.03 0.00 -0.07 0.19 0.00 2 6 0.00 0.00 -0.06 0.01 0.16 0.00 0.19 -0.12 0.00 3 8 0.00 0.00 0.02 -0.15 -0.07 0.00 -0.08 -0.08 0.00 4 1 0.00 0.00 -0.03 -0.15 -0.05 0.00 0.37 0.48 0.00 5 1 0.21 -0.39 0.22 -0.18 0.15 0.00 0.09 -0.13 0.00 6 1 -0.21 0.39 0.22 -0.18 0.15 0.00 0.09 -0.13 0.00 7 1 0.00 0.00 0.18 0.55 -0.62 0.00 0.13 -0.18 0.00 8 1 -0.30 0.33 0.19 -0.18 -0.07 -0.05 -0.43 0.17 -0.03 9 1 0.30 -0.33 0.19 -0.18 -0.07 0.05 -0.43 0.17 0.03 7 8 9 A' A" A' Frequencies -- 1124.2754 1194.8661 1292.0537 Red. masses -- 2.2332 1.4979 1.2483 Frc consts -- 1.6631 1.2600 1.2279 IR Inten -- 23.1243 4.8738 86.5932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.00 0.00 0.00 -0.10 -0.03 -0.08 0.00 2 6 0.21 0.15 0.00 0.00 0.00 0.17 0.02 0.09 0.00 3 8 -0.13 -0.10 0.00 0.00 0.00 -0.06 0.00 -0.07 0.00 4 1 -0.31 -0.30 0.00 0.00 0.00 0.01 0.52 0.59 0.00 5 1 0.42 0.09 0.02 0.33 0.45 -0.17 -0.31 0.14 -0.01 6 1 0.42 0.09 -0.02 -0.33 -0.45 -0.17 -0.31 0.14 0.01 7 1 -0.30 0.35 0.00 0.00 0.00 0.21 -0.14 0.12 0.00 8 1 0.23 0.04 0.07 -0.20 0.27 0.09 0.22 -0.02 0.05 9 1 0.23 0.04 -0.07 0.20 -0.27 0.09 0.22 -0.02 -0.05 10 11 12 A" A' A' Frequencies -- 1310.7541 1428.5151 1482.9966 Red. masses -- 1.1209 1.2318 1.4575 Frc consts -- 1.1346 1.4810 1.8885 IR Inten -- 0.0798 0.4072 16.3311 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 0.03 0.00 2 6 0.00 0.00 -0.03 0.05 -0.01 0.00 0.16 -0.07 0.00 3 8 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.05 0.00 4 1 0.00 0.00 -0.01 -0.10 -0.10 0.00 -0.29 -0.31 0.00 5 1 0.64 -0.06 -0.01 -0.24 0.04 -0.02 -0.55 0.04 -0.05 6 1 -0.64 0.06 -0.01 -0.24 0.04 0.02 -0.55 0.04 0.05 7 1 0.00 0.00 -0.12 -0.26 0.52 0.00 0.07 -0.23 0.00 8 1 0.16 -0.21 -0.06 -0.43 0.20 0.17 0.24 0.01 0.00 9 1 -0.16 0.21 -0.06 -0.43 0.20 -0.17 0.24 0.01 0.00 13 14 15 A" A' A' Frequencies -- 1514.1155 1531.5488 1561.2585 Red. masses -- 1.0406 1.0462 1.0906 Frc consts -- 1.4056 1.4458 1.5662 IR Inten -- 4.4104 3.0253 2.6832 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 0.02 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 -0.01 0.00 0.00 5 1 0.02 -0.04 0.00 0.05 -0.21 0.15 -0.13 -0.51 0.40 6 1 -0.02 0.04 0.00 0.05 -0.21 -0.15 -0.13 -0.51 -0.40 7 1 0.00 0.00 0.71 0.13 -0.28 0.00 -0.06 0.12 0.00 8 1 0.48 0.09 0.05 0.12 0.48 0.37 -0.03 -0.18 -0.14 9 1 -0.48 -0.09 0.05 0.12 0.48 -0.37 -0.03 -0.18 0.14 16 17 18 A' A" A' Frequencies -- 2983.0168 3006.2708 3058.2238 Red. masses -- 1.0552 1.1083 1.0351 Frc consts -- 5.5320 5.9017 5.7038 IR Inten -- 73.4154 77.6558 15.6902 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 -0.10 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.39 0.58 0.02 0.41 0.56 0.00 0.01 0.01 6 1 0.03 0.39 -0.58 -0.02 -0.41 0.56 0.00 0.01 -0.01 7 1 -0.04 -0.03 0.00 0.00 0.00 0.00 0.52 0.31 0.00 8 1 0.00 0.00 0.01 0.01 0.04 -0.06 -0.03 -0.32 0.46 9 1 0.00 0.00 -0.01 -0.01 -0.04 -0.06 -0.03 -0.32 -0.46 19 20 21 A' A" A' Frequencies -- 3129.0484 3133.6193 3752.3844 Red. masses -- 1.1024 1.1036 1.0663 Frc consts -- 6.3596 6.3851 8.8463 IR Inten -- 31.5557 34.4239 9.6785 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 0.00 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 0.78 -0.62 0.00 5 1 0.00 -0.02 -0.03 0.00 -0.04 -0.06 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 0.04 -0.06 0.00 0.00 0.00 7 1 -0.68 -0.39 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.01 -0.24 0.36 0.03 0.42 -0.56 0.00 0.00 0.00 9 1 -0.01 -0.24 -0.36 -0.03 -0.42 -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 -- 51.638667 192.886016 221.866075 X 0.993444 0.114320 0.000000 Y -0.114320 0.993444 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.67731 0.44904 0.39039 Rotational constants (GHZ): 34.94941 9.35652 8.13437 Zero-point vibrational energy 210873.2 (Joules/Mol) 50.39990 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 359.15 429.95 601.58 1195.05 1312.32 (Kelvin) 1500.67 1617.58 1719.14 1858.97 1885.88 2055.31 2133.70 2178.47 2203.55 2246.30 4291.89 4325.35 4400.10 4502.00 4508.57 5398.84 Zero-point correction= 0.080317 (Hartree/Particle) Thermal correction to Energy= 0.084590 Thermal correction to Enthalpy= 0.085534 Thermal correction to Gibbs Free Energy= 0.054942 Sum of electronic and zero-point Energies= -154.953488 Sum of electronic and thermal Energies= -154.949215 Sum of electronic and thermal Enthalpies= -154.948271 Sum of electronic and thermal Free Energies= -154.978863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.081 13.388 64.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.318 Vibrational 51.304 7.426 4.663 Vibration 1 0.662 1.763 1.733 Vibration 2 0.692 1.676 1.423 Vibration 3 0.781 1.431 0.898 Q Log10(Q) Ln(Q) Total Bot 0.535079D-25 -25.271582 -58.189969 Total V=0 0.469633D+12 11.671759 26.875218 Vib (Bot) 0.258943D-36 -36.586797 -84.244212 Vib (Bot) 1 0.782004D+00 -0.106791 -0.245896 Vib (Bot) 2 0.636828D+00 -0.195978 -0.451255 Vib (Bot) 3 0.420556D+00 -0.376176 -0.866178 Vib (V=0) 0.227271D+01 0.356545 0.820974 Vib (V=0) 1 0.142819D+01 0.154785 0.356405 Vib (V=0) 2 0.130966D+01 0.117159 0.269768 Vib (V=0) 3 0.115335D+01 0.061961 0.142671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089185 16.323451 Rotational 0.168279D+05 4.226030 9.730793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014885 0.000000000 -0.000157075 2 6 0.000003879 0.000000000 0.000022950 3 8 -0.000049756 0.000000000 0.000023762 4 1 0.000004110 0.000000000 0.000017223 5 1 0.000037397 0.000017711 0.000009171 6 1 0.000037397 -0.000017711 0.000009171 7 1 -0.000034161 0.000000000 0.000035291 8 1 -0.000006876 -0.000012737 0.000019753 9 1 -0.000006876 0.000012737 0.000019753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157075 RMS 0.000036512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103243 RMS 0.000031528 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 --- 0.00239 0.00336 0.04593 0.04656 0.05236 Eigenvalues --- 0.06474 0.10429 0.12221 0.12860 0.13752 Eigenvalues --- 0.16716 0.16947 0.24603 0.30765 0.31351 Eigenvalues --- 0.31682 0.34080 0.34126 0.34878 0.38723 Eigenvalues --- 0.50745 Angle between quadratic step and forces= 27.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034557 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.74D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87142 0.00008 0.00000 0.00031 0.00031 2.87173 R2 2.07052 0.00002 0.00000 0.00004 0.00004 2.07056 R3 2.06926 -0.00002 0.00000 -0.00007 -0.00007 2.06919 R4 2.06926 -0.00002 0.00000 -0.00007 -0.00007 2.06919 R5 2.69279 -0.00004 0.00000 -0.00008 -0.00008 2.69271 R6 2.08371 0.00000 0.00000 -0.00001 -0.00001 2.08370 R7 2.08371 0.00000 0.00000 -0.00001 -0.00001 2.08370 R8 1.83122 0.00002 0.00000 0.00003 0.00003 1.83125 A1 1.93167 -0.00005 0.00000 -0.00053 -0.00053 1.93114 A2 1.92636 -0.00001 0.00000 -0.00004 -0.00004 1.92631 A3 1.92636 -0.00001 0.00000 -0.00004 -0.00004 1.92631 A4 1.89532 0.00003 0.00000 0.00023 0.00023 1.89555 A5 1.89532 0.00003 0.00000 0.00023 0.00023 1.89555 A6 1.88780 0.00001 0.00000 0.00017 0.00017 1.88797 A7 1.88101 0.00010 0.00000 0.00044 0.00044 1.88145 A8 1.91825 -0.00001 0.00000 -0.00008 -0.00008 1.91817 A9 1.91825 -0.00001 0.00000 -0.00008 -0.00008 1.91817 A10 1.93797 -0.00005 0.00000 -0.00028 -0.00028 1.93769 A11 1.93797 -0.00005 0.00000 -0.00028 -0.00028 1.93769 A12 1.87076 0.00003 0.00000 0.00027 0.00027 1.87103 A13 1.88287 0.00000 0.00000 -0.00006 -0.00006 1.88281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02743 -0.00001 0.00000 -0.00012 -0.00012 -1.02755 D3 1.02743 0.00001 0.00000 0.00012 0.00012 1.02755 D4 -1.04293 0.00000 0.00000 -0.00008 -0.00008 -1.04302 D5 1.07123 -0.00001 0.00000 -0.00020 -0.00020 1.07103 D6 3.12609 0.00001 0.00000 0.00004 0.00004 3.12613 D7 1.04293 0.00000 0.00000 0.00008 0.00008 1.04302 D8 -3.12609 -0.00001 0.00000 -0.00004 -0.00004 -3.12613 D9 -1.07123 0.00001 0.00000 0.00020 0.00020 -1.07103 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03979 -0.00002 0.00000 -0.00001 -0.00001 1.03978 D12 -1.03979 0.00002 0.00000 0.00001 0.00001 -1.03978 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-8.401932D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.095 -DE/DX = 0.0 ! ! R4 R(1,9) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1027 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1027 -DE/DX = 0.0 ! ! R8 R(3,4) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6764 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 110.3721 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3721 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5936 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5936 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.7739 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 109.9074 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9074 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.0375 -DE/DX = -0.0001 ! ! A11 A(3,2,6) 111.0375 -DE/DX = -0.0001 ! ! A12 A(5,2,6) 107.1866 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.8804 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -58.8675 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 58.8675 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.7557 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 61.3768 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.1118 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.7557 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.1118 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -61.3768 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5759 -DE/DX = 0.0 ! ! 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hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:32:49 2018.