Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS2/mol/d-ethanol.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/isomers/RS2/mol/d-ethanol.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-50442.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 50443. 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: EM64M-G09RevD.01 24-Apr-2013 11-Apr-2017 ****************************************** %chk=d-ethanol.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- deuterioethanol --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.5736 1.0091 0. C -1.05463 2.52656 0. O 0.19687 1.8347 0. H -3.42829 0.07671 0.5044 H -4.32993 1.57341 0.5044 H -3.87911 0.82506 -1.00881 H -1.06638 3.15882 -0.86313 H 0.91482 2.47199 0. H(Iso=2) -1.06638 3.15882 0.86313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.9407 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.43 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,8) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 107.1877 estimate D2E/DX2 ! ! A9 A(1,2,9) 107.1877 estimate D2E/DX2 ! ! A10 A(3,2,7) 107.1877 estimate D2E/DX2 ! ! A11 A(3,2,9) 107.1877 estimate D2E/DX2 ! ! A12 A(7,2,9) 107.5431 estimate D2E/DX2 ! ! A13 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 30.0 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 152.3949 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -92.3949 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 150.0 estimate D2E/DX2 ! ! D5 D(5,1,2,7) -87.6051 estimate D2E/DX2 ! ! D6 D(5,1,2,9) 27.6051 estimate D2E/DX2 ! ! D7 D(6,1,2,3) -90.0 estimate D2E/DX2 ! ! D8 D(6,1,2,7) 32.3949 estimate D2E/DX2 ! ! D9 D(6,1,2,9) 147.6051 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 57.6051 estimate D2E/DX2 ! ! D12 D(9,2,3,8) -57.6051 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.573596 1.009105 0.000000 2 6 0 -1.054628 2.526555 0.000000 3 8 0 0.196866 1.834701 0.000000 4 1 0 -3.428295 0.076707 0.504403 5 1 0 -4.329925 1.573413 0.504403 6 1 0 -3.879110 0.825060 -1.008806 7 1 0 -1.066384 3.158823 -0.863134 8 1 0 0.914819 2.471994 0.000000 9 1 0 -1.066384 3.158823 0.863134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.940724 0.000000 3 O 3.859792 1.430000 0.000000 4 H 1.070000 3.448256 4.060388 0.000000 5 H 1.070000 3.448256 4.562294 1.747303 0.000000 6 H 1.070000 3.448256 4.318639 1.747303 1.747303 7 H 3.413562 1.070000 2.023388 4.116821 3.877420 8 H 4.720796 1.970203 0.960000 4.985425 5.345018 9 H 3.413562 1.070000 2.023388 3.899583 3.645945 6 7 8 9 6 H 0.000000 7 H 3.657745 0.000000 8 H 5.168350 2.267576 0.000000 9 H 4.106341 1.726267 2.267576 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219007 -0.123580 0.000000 2 6 0 -0.646028 0.539317 0.000000 3 8 0 -1.621789 -0.506050 0.000000 4 1 0 2.369555 -1.055144 -0.504403 5 1 0 2.763431 0.647186 -0.504403 6 1 0 2.566493 -0.203979 1.008806 7 1 0 -0.830627 1.144151 0.863134 8 1 0 -2.501789 -0.122386 0.000000 9 1 0 -0.830627 1.144151 -0.863134 --------------------------------------------------------------------- Rotational constants (GHZ): 29.6110176 3.6662178 3.4243198 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 66.9188204291 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.35D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1140080. 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(RHF) = -152.996563747 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0043 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.44011 -11.25651 -11.21173 -1.34680 -0.93088 Alpha occ. eigenvalues -- -0.88850 -0.66474 -0.62264 -0.56966 -0.56860 Alpha occ. eigenvalues -- -0.51609 -0.43592 -0.28756 Alpha virt. eigenvalues -- 0.03991 0.26420 0.30017 0.34092 0.35105 Alpha virt. eigenvalues -- 0.35512 0.36845 0.44365 0.86650 0.88475 Alpha virt. eigenvalues -- 0.95796 1.00885 1.01891 1.10883 1.21075 Alpha virt. eigenvalues -- 1.30769 1.32235 1.34685 1.34800 1.36281 Alpha virt. eigenvalues -- 1.73571 1.86269 1.87291 1.96746 2.12481 Alpha virt. eigenvalues -- 3.32751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.355963 0.149655 -0.001045 0.363972 0.359954 0.362193 2 C 0.149655 5.104876 0.212516 -0.001204 -0.001271 -0.001230 3 O -0.001045 0.212516 8.300533 0.000007 0.000002 0.000004 4 H 0.363972 -0.001204 0.000007 0.491772 -0.035399 -0.034645 5 H 0.359954 -0.001271 0.000002 -0.035399 0.508167 -0.036158 6 H 0.362193 -0.001230 0.000004 -0.034645 -0.036158 0.500516 7 H -0.002899 0.347249 -0.042424 0.000017 0.000024 0.000003 8 H 0.000197 -0.053518 0.264412 -0.000001 -0.000001 -0.000001 9 H -0.002908 0.347253 -0.042421 0.000005 0.000025 0.000020 7 8 9 1 C -0.002899 0.000197 -0.002908 2 C 0.347249 -0.053518 0.347253 3 O -0.042424 0.264412 -0.042421 4 H 0.000017 -0.000001 0.000005 5 H 0.000024 -0.000001 0.000025 6 H 0.000003 -0.000001 0.000020 7 H 0.575119 -0.001361 -0.059599 8 H -0.001361 0.407820 -0.001360 9 H -0.059599 -0.001360 0.575109 Mulliken charges: 1 1 C -0.585082 2 C -0.104326 3 O -0.691585 4 H 0.215476 5 H 0.204657 6 H 0.209299 7 H 0.183872 8 H 0.383813 9 H 0.183876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044349 2 C 0.263422 3 O -0.307771 Electronic spatial extent (au): = 365.5768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1049 Y= 2.0662 Z= -0.0008 Tot= 2.0689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4152 YY= -20.7956 ZZ= -20.1655 XY= -4.1046 XZ= 0.0003 YZ= 0.0139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7102 YY= -3.6702 ZZ= -3.0400 XY= -4.1046 XZ= 0.0003 YZ= 0.0139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6657 YYY= -0.8434 ZZZ= 0.5927 XYY= -0.6600 XXY= 2.7469 XXZ= -0.0207 XZZ= -2.0918 YZZ= -0.1084 YYZ= -0.5735 XYZ= -0.0924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.6158 YYYY= -52.9354 ZZZZ= -30.0137 XXXY= -2.7017 XXXZ= -0.1965 YYYX= -0.6210 YYYZ= 0.4600 ZZZX= 1.6406 ZZZY= -0.1281 XXYY= -72.2973 XXZZ= -65.5742 YYZZ= -13.2156 XXYZ= -0.6051 YYXZ= -1.5112 ZZXY= -0.5331 N-N= 6.691882042914D+01 E-N=-4.926899031791D+02 KE= 1.523385744205D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019451151 0.007536830 0.000018325 2 6 0.001590410 -0.003108207 0.000009993 3 8 -0.023766805 -0.027929018 0.000003483 4 1 0.018546137 -0.000723216 0.005708487 5 1 0.008203813 0.017893108 0.006447736 6 1 0.013651898 0.007999941 -0.012191385 7 1 -0.023195275 -0.004375661 -0.014752239 8 1 0.008710940 0.007087513 -0.000000494 9 1 -0.023192269 -0.004381290 0.014756095 ------------------------------------------------------------------- Cartesian Forces: Max 0.027929018 RMS 0.013155865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068145991 RMS 0.018296855 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 --- 0.00230 0.01295 0.01939 0.03997 0.05715 Eigenvalues --- 0.05715 0.05840 0.12345 0.14431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22191 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.55473 RFO step: Lambda=-7.60034829D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.08240254 RMS(Int)= 0.01294178 Iteration 2 RMS(Cart)= 0.01970388 RMS(Int)= 0.00061530 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00061529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55716 -0.06815 0.00000 -0.27392 -0.27392 5.28324 R2 2.02201 0.00584 0.00000 0.00499 0.00499 2.02700 R3 2.02201 0.00668 0.00000 0.00571 0.00571 2.02772 R4 2.02201 0.00622 0.00000 0.00532 0.00532 2.02733 R5 2.70231 -0.00309 0.00000 -0.00244 -0.00244 2.69987 R6 2.02201 0.00957 0.00000 0.00818 0.00818 2.03019 R7 2.02201 0.00957 0.00000 0.00818 0.00818 2.03019 R8 1.81414 0.01122 0.00000 0.00682 0.00682 1.82096 A1 1.91063 -0.01837 0.00000 -0.02979 -0.03030 1.88033 A2 1.91063 -0.02020 0.00000 -0.03287 -0.03341 1.87722 A3 1.91063 -0.01916 0.00000 -0.03115 -0.03168 1.87896 A4 1.91063 0.01930 0.00000 0.03138 0.03081 1.94145 A5 1.91063 0.01885 0.00000 0.03071 0.03017 1.94081 A6 1.91063 0.01958 0.00000 0.03171 0.03110 1.94174 A7 2.09440 -0.03103 0.00000 -0.04256 -0.04272 2.05167 A8 1.87078 -0.01493 0.00000 -0.03355 -0.03350 1.83728 A9 1.87078 -0.01493 0.00000 -0.03356 -0.03350 1.83727 A10 1.87078 0.02661 0.00000 0.04400 0.04284 1.91362 A11 1.87078 0.02660 0.00000 0.04399 0.04283 1.91361 A12 1.87698 0.01172 0.00000 0.02928 0.02769 1.90467 A13 1.91063 0.00087 0.00000 0.00142 0.00142 1.91205 D1 0.52360 0.00003 0.00000 0.00007 0.00007 0.52366 D2 2.65979 0.00054 0.00000 -0.00046 -0.00031 2.65948 D3 -1.61260 -0.00048 0.00000 0.00063 0.00046 -1.61214 D4 2.61799 0.00005 0.00000 0.00014 0.00013 2.61813 D5 -1.52900 0.00056 0.00000 -0.00039 -0.00024 -1.52924 D6 0.48180 -0.00046 0.00000 0.00070 0.00053 0.48233 D7 -1.57080 -0.00008 0.00000 -0.00022 -0.00021 -1.57100 D8 0.56540 0.00044 0.00000 -0.00076 -0.00058 0.56482 D9 2.57619 -0.00059 0.00000 0.00033 0.00019 2.57638 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 1.00540 0.01974 0.00000 0.03835 0.03997 1.04537 D12 -1.00540 -0.01974 0.00000 -0.03836 -0.03998 -1.04537 Item Value Threshold Converged? Maximum Force 0.068146 0.000450 NO RMS Force 0.018297 0.000300 NO Maximum Displacement 0.226084 0.001800 NO RMS Displacement 0.101182 0.001200 NO Predicted change in Energy=-2.709230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.494632 1.046596 -0.000012 2 6 0 -1.114466 2.513273 0.000002 3 8 0 0.112658 1.781580 0.000006 4 1 0 -3.308657 0.121952 0.510878 5 1 0 -4.235021 1.631124 0.511386 6 1 0 -3.771759 0.876075 -1.022292 7 1 0 -1.164723 3.134130 -0.875326 8 1 0 0.854691 2.396341 0.000014 9 1 0 -1.164728 3.134111 0.875342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.795771 0.000000 3 O 3.681405 1.428708 0.000000 4 H 1.072643 3.285405 3.836763 0.000000 5 H 1.073022 3.282920 4.380235 1.770805 0.000000 6 H 1.072815 3.284313 4.117491 1.770247 1.771124 7 H 3.248453 1.074331 2.056040 3.948573 3.689001 8 H 4.553945 1.972625 0.963609 4.771508 5.172255 9 H 3.248448 1.074331 2.056032 3.715154 3.437751 6 7 8 9 6 H 0.000000 7 H 3.452108 0.000000 8 H 4.975978 2.321333 0.000000 9 H 3.936541 1.750668 2.321326 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109667 -0.136593 0.000012 2 6 0 -0.598866 0.556357 -0.000002 3 8 0 -1.553056 -0.507000 -0.000006 4 1 0 2.206924 -1.074727 -0.510879 5 1 0 2.642860 0.641580 -0.511387 6 1 0 2.424953 -0.217039 1.022291 7 1 0 -0.735414 1.164094 0.875326 8 1 0 -2.444276 -0.140572 -0.000015 9 1 0 -0.735404 1.164077 -0.875343 --------------------------------------------------------------------- Rotational constants (GHZ): 28.6509243 4.0344502 3.7333227 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 67.8887796009 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.58D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000001 0.003527 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1140278. 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(RHF) = -153.025086662 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032213848 0.015853561 0.000012196 2 6 -0.015156989 -0.011878932 0.000018539 3 8 -0.022248621 -0.017208310 0.000003582 4 1 0.013406947 0.001549068 0.003143490 5 1 0.007685969 0.012204690 0.003670939 6 1 0.010708923 0.006427881 -0.006854848 7 1 -0.016379963 -0.005615161 -0.008689574 8 1 0.006145614 0.004293607 -0.000001201 9 1 -0.016375728 -0.005626404 0.008696878 ------------------------------------------------------------------- Cartesian Forces: Max 0.032213848 RMS 0.011979241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073403726 RMS 0.016480734 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= -2.85D-02 DEPred=-2.71D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1427D-01 Trust test= 1.05D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11854983 RMS(Int)= 0.06089850 Iteration 2 RMS(Cart)= 0.05348971 RMS(Int)= 0.02620067 Iteration 3 RMS(Cart)= 0.03847000 RMS(Int)= 0.00399999 Iteration 4 RMS(Cart)= 0.00002989 RMS(Int)= 0.00399996 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00399996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28324 -0.07340 -0.54784 0.00000 -0.54784 4.73540 R2 2.02700 0.00249 0.00999 0.00000 0.00999 2.03699 R3 2.02772 0.00309 0.01142 0.00000 0.01142 2.03914 R4 2.02733 0.00274 0.01064 0.00000 0.01064 2.03797 R5 2.69987 -0.00722 -0.00488 0.00000 -0.00488 2.69499 R6 2.03019 0.00460 0.01637 0.00000 0.01637 2.04656 R7 2.03019 0.00460 0.01637 0.00000 0.01637 2.04656 R8 1.82096 0.00747 0.01364 0.00000 0.01364 1.83460 A1 1.88033 -0.01453 -0.06061 0.00000 -0.06395 1.81638 A2 1.87722 -0.01616 -0.06683 0.00000 -0.07034 1.80688 A3 1.87896 -0.01516 -0.06335 0.00000 -0.06678 1.81218 A4 1.94145 0.01429 0.06163 0.00000 0.05713 1.99858 A5 1.94081 0.01391 0.06035 0.00000 0.05608 1.99689 A6 1.94174 0.01444 0.06221 0.00000 0.05750 1.99924 A7 2.05167 -0.02471 -0.08545 0.00000 -0.08536 1.96631 A8 1.83728 -0.01016 -0.06700 0.00000 -0.06606 1.77122 A9 1.83727 -0.01016 -0.06701 0.00000 -0.06607 1.77120 A10 1.91362 0.01855 0.08568 0.00000 0.07701 1.99063 A11 1.91361 0.01855 0.08566 0.00000 0.07699 1.99060 A12 1.90467 0.00781 0.05538 0.00000 0.04501 1.94968 A13 1.91205 0.00112 0.00284 0.00000 0.00284 1.91490 D1 0.52366 0.00002 0.00013 0.00000 0.00006 0.52373 D2 2.65948 0.00002 -0.00062 0.00000 0.00020 2.65968 D3 -1.61214 0.00003 0.00092 0.00000 -0.00004 -1.61218 D4 2.61813 0.00004 0.00027 0.00000 0.00020 2.61833 D5 -1.52924 0.00004 -0.00049 0.00000 0.00034 -1.52890 D6 0.48233 0.00005 0.00106 0.00000 0.00010 0.48243 D7 -1.57100 -0.00006 -0.00041 0.00000 -0.00028 -1.57128 D8 0.56482 -0.00007 -0.00117 0.00000 -0.00014 0.56468 D9 2.57638 -0.00005 0.00038 0.00000 -0.00038 2.57600 D10 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D11 1.04537 0.01621 0.07994 0.00000 0.08910 1.13447 D12 -1.04537 -0.01621 -0.07995 0.00000 -0.08911 -1.13449 Item Value Threshold Converged? Maximum Force 0.073404 0.000450 NO RMS Force 0.016481 0.000300 NO Maximum Displacement 0.459919 0.001800 NO RMS Displacement 0.204640 0.001200 NO Predicted change in Energy=-5.346854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.337448 1.121784 -0.000024 2 6 0 -1.234076 2.483836 0.000007 3 8 0 -0.057551 1.677846 0.000016 4 1 0 -3.065278 0.219330 0.522883 5 1 0 -4.043251 1.747388 0.524233 6 1 0 -3.554102 0.982087 -1.047206 7 1 0 -1.362034 3.078127 -0.896273 8 1 0 0.729148 2.246714 0.000039 9 1 0 -1.362046 3.078069 0.896324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.505864 0.000000 3 O 3.326699 1.426125 0.000000 4 H 1.077929 2.958832 3.383354 0.000000 5 H 1.079066 2.951039 4.020628 1.814220 0.000000 6 H 1.078446 2.955406 3.715727 1.812712 1.815041 7 H 2.921096 1.082993 2.113244 3.617702 3.313251 8 H 4.219321 1.977493 0.970828 4.333743 4.826997 9 H 2.921079 1.082993 2.113221 3.348560 3.016293 6 7 8 9 6 H 0.000000 7 H 3.036664 0.000000 8 H 4.587182 2.422327 0.000000 9 H 3.602161 1.792598 2.422307 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.890026 -0.169259 -0.000071 2 6 0 -0.498700 0.587937 0.000265 3 8 0 -1.420137 -0.500541 -0.000226 4 1 0 1.866246 -1.111325 -0.523404 5 1 0 2.405213 0.620988 -0.523977 6 1 0 2.135925 -0.247148 1.047073 7 1 0 -0.532481 1.194503 0.896820 8 1 0 -2.329285 -0.160016 -0.000086 9 1 0 -0.532474 1.195260 -0.895777 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2028266 4.9505432 4.4820338 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 70.2250870089 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.74D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000227 -0.000006 0.010266 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1140517. 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(RHF) = -153.078146314 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059535140 0.035230736 -0.000068166 2 6 -0.052286944 -0.030686441 0.000074210 3 8 -0.014311841 0.001138649 0.000004908 4 1 0.002852616 0.004184800 -0.001283218 5 1 0.004964636 0.000991759 -0.001229210 6 1 0.003738715 0.002338932 0.002471709 7 1 -0.002611556 -0.006193252 0.001324338 8 1 0.000702682 -0.000759738 -0.000005630 9 1 -0.002583448 -0.006245445 -0.001288942 ------------------------------------------------------------------- Cartesian Forces: Max 0.059535140 RMS 0.018097160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082906950 RMS 0.015071669 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.191 exceeds DXMaxT= 0.505 scaled by 0.847 Quartic linear search produced a step of 1.69478. Iteration 1 RMS(Cart)= 0.17325788 RMS(Int)= 0.12830755 Iteration 2 RMS(Cart)= 0.05455462 RMS(Int)= 0.09352842 Iteration 3 RMS(Cart)= 0.05153860 RMS(Int)= 0.05933808 Iteration 4 RMS(Cart)= 0.05161691 RMS(Int)= 0.02679842 Iteration 5 RMS(Cart)= 0.03385844 RMS(Int)= 0.01399778 Iteration 6 RMS(Cart)= 0.00004526 RMS(Int)= 0.01399776 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.01399776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73540 -0.08291 -0.92848 0.00000 -0.92848 3.80692 R2 2.03699 -0.00341 0.01693 0.00000 0.01693 2.05392 R3 2.03914 -0.00327 0.01936 0.00000 0.01936 2.05850 R4 2.03797 -0.00345 0.01803 0.00000 0.01803 2.05600 R5 2.69499 -0.01144 -0.00827 0.00000 -0.00827 2.68671 R6 2.04656 -0.00419 0.02774 0.00000 0.02774 2.07430 R7 2.04656 -0.00419 0.02774 0.00000 0.02774 2.07430 R8 1.83460 0.00012 0.02312 0.00000 0.02312 1.85772 A1 1.81638 -0.00511 -0.10839 0.00000 -0.11781 1.69857 A2 1.80688 -0.00529 -0.11922 0.00000 -0.12899 1.67788 A3 1.81218 -0.00465 -0.11317 0.00000 -0.12274 1.68944 A4 1.99858 0.00400 0.09683 0.00000 0.07273 2.07131 A5 1.99689 0.00374 0.09505 0.00000 0.07184 2.06872 A6 1.99924 0.00377 0.09746 0.00000 0.07258 2.07182 A7 1.96631 -0.01258 -0.14467 0.00000 -0.13918 1.82712 A8 1.77122 -0.00071 -0.11195 0.00000 -0.10582 1.66540 A9 1.77120 -0.00071 -0.11198 0.00000 -0.10585 1.66535 A10 1.99063 0.00480 0.13052 0.00000 0.09667 2.08731 A11 1.99060 0.00478 0.13048 0.00000 0.09663 2.08722 A12 1.94968 0.00243 0.07629 0.00000 0.04268 1.99237 A13 1.91490 0.00188 0.00482 0.00000 0.00482 1.91971 D1 0.52373 -0.00001 0.00010 0.00000 -0.00020 0.52352 D2 2.65968 -0.00107 0.00034 0.00000 0.00233 2.66202 D3 -1.61218 0.00107 -0.00007 0.00000 -0.00268 -1.61486 D4 2.61833 0.00001 0.00034 0.00000 0.00007 2.61841 D5 -1.52890 -0.00105 0.00058 0.00000 0.00261 -1.52629 D6 0.48243 0.00110 0.00017 0.00000 -0.00241 0.48002 D7 -1.57128 0.00002 -0.00047 0.00000 0.00011 -1.57116 D8 0.56468 -0.00104 -0.00023 0.00000 0.00265 0.56733 D9 2.57600 0.00111 -0.00064 0.00000 -0.00237 2.57364 D10 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D11 1.13447 0.00635 0.15101 0.00000 0.17213 1.30660 D12 -1.13449 -0.00636 -0.15103 0.00000 -0.17216 -1.30665 Item Value Threshold Converged? Maximum Force 0.082907 0.000450 NO RMS Force 0.015072 0.000300 NO Maximum Displacement 0.791989 0.001800 NO RMS Displacement 0.350281 0.001200 NO Predicted change in Energy=-7.808223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076349 1.249394 0.000002 2 6 0 -1.437343 2.420723 0.000027 3 8 0 -0.344429 1.511381 0.000030 4 1 0 -2.646176 0.409264 0.538944 5 1 0 -3.716578 1.944996 0.541151 6 1 0 -3.181343 1.174849 -1.080340 7 1 0 -1.694611 2.959060 -0.921328 8 1 0 0.504802 2.006574 0.000063 9 1 0 -1.694613 2.958939 0.921452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.014535 0.000000 3 O 2.744453 1.421747 0.000000 4 H 1.086888 2.407836 2.608281 0.000000 5 H 1.089310 2.390406 3.442706 1.871960 0.000000 6 H 1.087988 2.400194 3.054265 1.869386 1.873188 7 H 2.383486 1.097674 2.183499 3.088580 2.693607 8 H 3.660323 1.985811 0.983062 3.573577 4.256362 9 H 2.383444 1.097673 2.183446 2.748204 2.293698 6 7 8 9 6 H 0.000000 7 H 2.327889 0.000000 8 H 3.930229 2.567802 0.000000 9 H 3.066025 1.842780 2.567758 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513800 -0.257213 -0.000207 2 6 0 -0.295802 0.628052 0.000488 3 8 0 -1.223948 -0.448939 -0.000361 4 1 0 1.227927 -1.156311 -0.539860 5 1 0 2.030661 0.534800 -0.540732 6 1 0 1.629652 -0.314297 1.080089 7 1 0 -0.130742 1.200689 0.922296 8 1 0 -2.143164 -0.100439 -0.000109 9 1 0 -0.130738 1.202032 -0.920483 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3808371 7.2606313 6.2876814 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.7854754113 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 -0.000172 -0.000022 0.036397 Ang= -4.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1140863. 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(RHF) = -153.146063328 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094550234 0.065896306 -0.000968395 2 6 -0.104800283 -0.053402333 0.000928875 3 8 0.010848609 0.022174655 -0.000179210 4 1 -0.015412586 0.001831157 -0.006229067 5 1 -0.007466341 -0.018726806 -0.007621470 6 1 -0.013028934 -0.009913666 0.013527912 7 1 0.021854598 0.000520155 0.012230073 8 1 -0.009226281 -0.008204984 -0.000032028 9 1 0.022680985 -0.000174484 -0.011656691 ------------------------------------------------------------------- Cartesian Forces: Max 0.104800283 RMS 0.033529278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070437533 RMS 0.017884251 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.01978 0.06524 0.07245 Eigenvalues --- 0.07720 0.07772 0.11703 0.12692 0.15873 Eigenvalues --- 0.16000 0.16002 0.20773 0.23688 0.37222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37676 0.41119 Eigenvalues --- 0.55391 RFO step: Lambda=-6.13708276D-02 EMin= 2.29923985D-03 Quartic linear search produced a step of 0.34014. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.03906762 RMS(Int)= 0.09619501 Iteration 2 RMS(Cart)= 0.05356393 RMS(Int)= 0.06142232 Iteration 3 RMS(Cart)= 0.05148904 RMS(Int)= 0.02688043 Iteration 4 RMS(Cart)= 0.03906148 RMS(Int)= 0.00502875 Iteration 5 RMS(Cart)= 0.00008046 RMS(Int)= 0.00502849 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00502849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80692 -0.07044 -0.31581 -0.43296 -0.74877 3.05815 R2 2.05392 -0.01060 0.00576 -0.01909 -0.01334 2.04058 R3 2.05850 -0.01136 0.00658 -0.02070 -0.01412 2.04438 R4 2.05600 -0.01150 0.00613 -0.02070 -0.01457 2.04143 R5 2.68671 -0.00769 -0.00281 -0.00826 -0.01108 2.67563 R6 2.07430 -0.01513 0.00944 -0.02790 -0.01847 2.05584 R7 2.07430 -0.01519 0.00944 -0.02799 -0.01855 2.05575 R8 1.85772 -0.01210 0.00786 -0.01736 -0.00950 1.84822 A1 1.69857 0.02207 -0.04007 0.09336 0.04639 1.74496 A2 1.67788 0.03303 -0.04388 0.13116 0.07955 1.75744 A3 1.68944 0.03194 -0.04175 0.12595 0.07666 1.76610 A4 2.07131 -0.01084 0.02474 -0.04398 -0.03082 2.04049 A5 2.06872 -0.01166 0.02443 -0.04871 -0.03536 2.03336 A6 2.07182 -0.01223 0.02469 -0.04716 -0.03619 2.03563 A7 1.82712 0.00176 -0.04734 0.02736 -0.01931 1.80782 A8 1.66540 0.01734 -0.03599 0.07334 0.03803 1.70343 A9 1.66535 0.01772 -0.03600 0.07474 0.03942 1.70478 A10 2.08731 -0.00887 0.03288 -0.04167 -0.01602 2.07129 A11 2.08722 -0.00918 0.03287 -0.04292 -0.01729 2.06993 A12 1.99237 0.00010 0.01452 -0.00170 0.00428 1.99664 A13 1.91971 0.00453 0.00164 0.01314 0.01478 1.93449 D1 0.52352 0.00008 -0.00007 0.00213 0.00189 0.52542 D2 2.66202 -0.00249 0.00079 -0.00761 -0.00689 2.65512 D3 -1.61486 0.00283 -0.00091 0.01269 0.01153 -1.60333 D4 2.61841 0.00027 0.00003 0.00307 0.00246 2.62087 D5 -1.52629 -0.00230 0.00089 -0.00666 -0.00632 -1.53261 D6 0.48002 0.00302 -0.00082 0.01364 0.01210 0.49212 D7 -1.57116 0.00047 0.00004 0.00517 0.00601 -1.56516 D8 0.56733 -0.00209 0.00090 -0.00456 -0.00278 0.56455 D9 2.57364 0.00323 -0.00081 0.01573 0.01565 2.58928 D10 -3.14157 -0.00013 0.00000 -0.00056 -0.00056 3.14106 D11 1.30660 -0.01878 0.05855 -0.09081 -0.02763 1.27897 D12 -1.30665 0.01886 -0.05856 0.09085 0.02767 -1.27897 Item Value Threshold Converged? Maximum Force 0.070438 0.000450 NO RMS Force 0.017884 0.000300 NO Maximum Displacement 0.382803 0.001800 NO RMS Displacement 0.166938 0.001200 NO Predicted change in Energy=-5.382851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873778 1.374960 -0.001612 2 6 0 -1.579078 2.345864 0.000933 3 8 0 -0.487382 1.444239 -0.000708 4 1 0 -2.471662 0.525458 0.530069 5 1 0 -3.587795 1.991113 0.528398 6 1 0 -3.037578 1.246737 -1.061673 7 1 0 -1.806745 2.891656 -0.912199 8 1 0 0.362943 1.927460 0.000133 9 1 0 -1.805563 2.887694 0.916658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.618304 0.000000 3 O 2.387402 1.415885 0.000000 4 H 1.079831 2.095368 2.250166 0.000000 5 H 1.081839 2.106897 3.192426 1.842254 0.000000 6 H 1.080278 2.112920 2.769143 1.836885 1.839881 7 H 2.065937 1.087902 2.160220 2.849762 2.461390 8 H 3.283539 1.986582 0.978037 3.206466 3.986408 9 H 2.067044 1.087855 2.159334 2.484612 2.032476 6 7 8 9 6 H 0.000000 7 H 2.059867 0.000000 8 H 3.626894 2.543535 0.000000 9 H 2.850332 1.828862 2.542535 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242200 -0.291578 -0.001018 2 6 0 -0.111077 0.595859 0.001544 3 8 0 -1.143822 -0.372729 -0.000404 4 1 0 0.893961 -1.162291 -0.536389 5 1 0 1.915577 0.370725 -0.528554 6 1 0 1.414588 -0.414050 1.058361 7 1 0 0.082488 1.150748 0.917056 8 1 0 -2.022892 0.055977 0.001400 9 1 0 0.080111 1.155037 -0.911799 --------------------------------------------------------------------- Rotational constants (GHZ): 29.0758015 9.3150176 7.9626433 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4791399535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.55D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.001579 -0.000426 0.041336 Ang= -4.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141062. 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(RHF) = -153.190475589 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050448353 0.033790932 -0.002501385 2 6 -0.074220335 -0.028600106 0.002077104 3 8 0.025679091 0.018080277 -0.001537550 4 1 -0.019359869 -0.007496173 -0.001635610 5 1 -0.016638449 -0.018628958 -0.005738136 6 1 -0.018449056 -0.017284184 0.007398694 7 1 0.028641358 0.015098336 0.007810864 8 1 -0.007053726 -0.007418032 -0.000321675 9 1 0.030952635 0.012457908 -0.005552306 ------------------------------------------------------------------- Cartesian Forces: Max 0.074220335 RMS 0.023691956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039619800 RMS 0.017244714 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.44D-02 DEPred=-5.38D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 8.4853D-01 2.2972D+00 Trust test= 8.25D-01 RLast= 7.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01295 0.06069 0.06538 0.07211 Eigenvalues --- 0.07289 0.07340 0.12204 0.12708 0.15904 Eigenvalues --- 0.15998 0.16022 0.18961 0.21818 0.36904 Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.41757 Eigenvalues --- 0.55066 RFO step: Lambda=-5.15697384D-02 EMin= 2.29408308D-03 Quartic linear search produced a step of 0.06518. Iteration 1 RMS(Cart)= 0.10964089 RMS(Int)= 0.01840652 Iteration 2 RMS(Cart)= 0.01352265 RMS(Int)= 0.01272481 Iteration 3 RMS(Cart)= 0.00017911 RMS(Int)= 0.01272334 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.01272334 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01272334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05815 0.00897 -0.04880 -0.10096 -0.14976 2.90839 R2 2.04058 -0.00212 -0.00087 -0.02020 -0.02107 2.01951 R3 2.04438 -0.00244 -0.00092 -0.02195 -0.02288 2.02150 R4 2.04143 -0.00241 -0.00095 -0.02155 -0.02250 2.01893 R5 2.67563 0.00757 -0.00072 -0.00035 -0.00108 2.67456 R6 2.05584 -0.00498 -0.00120 -0.03372 -0.03492 2.02091 R7 2.05575 -0.00491 -0.00121 -0.03359 -0.03480 2.02095 R8 1.84822 -0.00980 -0.00062 -0.02860 -0.02922 1.81900 A1 1.74496 0.02933 0.00302 0.15141 0.13417 1.87913 A2 1.75744 0.03857 0.00519 0.19148 0.17334 1.93077 A3 1.76610 0.03962 0.00500 0.19605 0.17794 1.94403 A4 2.04049 -0.02053 -0.00201 -0.10457 -0.12647 1.91402 A5 2.03336 -0.02169 -0.00230 -0.11089 -0.13303 1.90034 A6 2.03563 -0.02318 -0.00236 -0.11235 -0.14037 1.89526 A7 1.80782 0.00663 -0.00126 0.05740 0.05657 1.86439 A8 1.70343 0.02738 0.00248 0.16109 0.15993 1.86336 A9 1.70478 0.02805 0.00257 0.16481 0.16361 1.86839 A10 2.07129 -0.01433 -0.00104 -0.09160 -0.10727 1.96401 A11 2.06993 -0.01420 -0.00113 -0.08951 -0.10562 1.96432 A12 1.99664 -0.00561 0.00028 -0.03007 -0.06415 1.93250 A13 1.93449 0.00548 0.00096 0.02637 0.02733 1.96183 D1 0.52542 0.00143 0.00012 0.02083 0.02101 0.54643 D2 2.65512 -0.00182 -0.00045 -0.00051 -0.00374 2.65139 D3 -1.60333 0.00429 0.00075 0.03843 0.04177 -1.56156 D4 2.62087 0.00102 0.00016 0.01781 0.01677 2.63764 D5 -1.53261 -0.00224 -0.00041 -0.00352 -0.00798 -1.54059 D6 0.49212 0.00388 0.00079 0.03541 0.03753 0.52965 D7 -1.56516 0.00243 0.00039 0.02749 0.02933 -1.53583 D8 0.56455 -0.00083 -0.00018 0.00615 0.00458 0.56913 D9 2.58928 0.00528 0.00102 0.04508 0.05009 2.63937 D10 3.14106 -0.00046 -0.00004 -0.00412 -0.00415 3.13691 D11 1.27897 -0.03198 -0.00180 -0.19840 -0.18142 1.09755 D12 -1.27897 0.03190 0.00180 0.19532 0.17833 -1.10064 Item Value Threshold Converged? Maximum Force 0.039620 0.000450 NO RMS Force 0.017245 0.000300 NO Maximum Displacement 0.261367 0.001800 NO RMS Displacement 0.106784 0.001200 NO Predicted change in Energy=-3.479756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841818 1.410386 -0.006355 2 6 0 -1.607154 2.329170 0.004900 3 8 0 -0.469758 1.486970 -0.007236 4 1 0 -2.582154 0.511855 0.510649 5 1 0 -3.667135 1.882237 0.484094 6 1 0 -3.134369 1.163178 -1.003712 7 1 0 -1.671676 2.943221 -0.868279 8 1 0 0.354679 1.983814 -0.005443 9 1 0 -1.667253 2.924350 0.891382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539054 0.000000 3 O 2.373297 1.415315 0.000000 4 H 1.068680 2.123450 2.383542 0.000000 5 H 1.069734 2.161689 3.258967 1.748095 0.000000 6 H 1.068372 2.170074 2.863208 1.738520 1.736217 7 H 2.112280 1.069422 2.075251 2.939720 2.633715 8 H 3.247524 1.992025 0.962576 3.325358 4.052771 9 H 2.116039 1.069440 2.075469 2.608090 2.291596 6 7 8 9 6 H 0.000000 7 H 2.307891 0.000000 8 H 3.720677 2.402303 0.000000 9 H 2.974144 1.759768 2.403562 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223387 -0.229943 -0.000199 2 6 0 -0.095520 0.563257 0.001823 3 8 0 -1.144733 -0.386621 -0.000449 4 1 0 1.052897 -1.141347 -0.531569 5 1 0 1.998115 0.328338 -0.482330 6 1 0 1.539360 -0.462959 0.993422 7 1 0 -0.091099 1.166806 0.884643 8 1 0 -2.013964 0.026854 0.004783 9 1 0 -0.094646 1.175389 -0.875100 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8127714 9.3060757 7.9853811 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2169687798 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.54D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.003982 -0.000043 -0.013660 Ang= -1.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141119. 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(RHF) = -153.217963245 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008129823 0.003135192 0.000656982 2 6 -0.025717861 -0.008903640 -0.001234091 3 8 0.013199717 -0.011816791 -0.001141126 4 1 0.000751432 -0.007922227 0.006086368 5 1 -0.008336550 0.004245812 0.004165695 6 1 -0.001417514 -0.004116280 -0.009967269 7 1 0.005667501 0.012640394 -0.005304086 8 1 0.001772065 0.002702910 -0.000327895 9 1 0.005951388 0.010034630 0.007065422 ------------------------------------------------------------------- Cartesian Forces: Max 0.025717861 RMS 0.008330889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017467756 RMS 0.005905213 Search for a local minimum. Step number 6 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 5 6 DE= -2.75D-02 DEPred=-3.48D-02 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 1.4270D+00 1.6849D+00 Trust test= 7.90D-01 RLast= 5.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.05462 0.05560 0.05806 Eigenvalues --- 0.06244 0.08239 0.12706 0.13423 0.15842 Eigenvalues --- 0.16000 0.16022 0.19997 0.21304 0.37189 Eigenvalues --- 0.37230 0.37230 0.37230 0.37974 0.41713 Eigenvalues --- 0.55161 RFO step: Lambda=-4.94818774D-03 EMin= 2.30060708D-03 Quartic linear search produced a step of 0.08919. Iteration 1 RMS(Cart)= 0.05986190 RMS(Int)= 0.00268961 Iteration 2 RMS(Cart)= 0.00236965 RMS(Int)= 0.00143344 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00143344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90839 0.00347 -0.01336 -0.01698 -0.03034 2.87805 R2 2.01951 0.00979 -0.00188 0.02829 0.02641 2.04593 R3 2.02150 0.01021 -0.00204 0.02959 0.02755 2.04906 R4 2.01893 0.01065 -0.00201 0.03077 0.02876 2.04769 R5 2.67456 0.01747 -0.00010 0.04365 0.04356 2.71812 R6 2.02091 0.01125 -0.00311 0.03309 0.02998 2.05089 R7 2.02095 0.01111 -0.00310 0.03267 0.02957 2.05052 R8 1.81900 0.00291 -0.00261 0.00698 0.00438 1.82338 A1 1.87913 0.00142 0.01197 -0.00500 0.00572 1.88485 A2 1.93077 0.00069 0.01546 -0.01121 0.00279 1.93356 A3 1.94403 -0.00060 0.01587 -0.01997 -0.00554 1.93849 A4 1.91402 -0.00125 -0.01128 0.00551 -0.00700 1.90702 A5 1.90034 -0.00059 -0.01186 0.01092 -0.00215 1.89818 A6 1.89526 0.00029 -0.01252 0.02007 0.00593 1.90119 A7 1.86439 -0.00097 0.00505 -0.00479 0.00041 1.86480 A8 1.86336 0.00795 0.01426 0.04968 0.06307 1.92643 A9 1.86839 0.00653 0.01459 0.03775 0.05145 1.91984 A10 1.96401 -0.00373 -0.00957 -0.01924 -0.03059 1.93343 A11 1.96432 -0.00287 -0.00942 -0.01344 -0.02456 1.93976 A12 1.93250 -0.00545 -0.00572 -0.04111 -0.05234 1.88016 A13 1.96183 -0.00254 0.00244 -0.01858 -0.01614 1.94569 D1 0.54643 0.00106 0.00187 0.11783 0.11967 0.66610 D2 2.65139 0.00039 -0.00033 0.11906 0.11818 2.76957 D3 -1.56156 0.00146 0.00373 0.11600 0.12029 -1.44127 D4 2.63764 0.00081 0.00150 0.11492 0.11630 2.75394 D5 -1.54059 0.00014 -0.00071 0.11616 0.11481 -1.42577 D6 0.52965 0.00121 0.00335 0.11310 0.11692 0.64658 D7 -1.53583 0.00124 0.00262 0.11929 0.12197 -1.41386 D8 0.56913 0.00057 0.00041 0.12053 0.12049 0.68961 D9 2.63937 0.00164 0.00447 0.11747 0.12260 2.76196 D10 3.13691 0.00023 -0.00037 -0.00682 -0.00724 3.12967 D11 1.09755 -0.00678 -0.01618 -0.05359 -0.06687 1.03068 D12 -1.10064 0.00597 0.01591 0.02867 0.04173 -1.05890 Item Value Threshold Converged? Maximum Force 0.017468 0.000450 NO RMS Force 0.005905 0.000300 NO Maximum Displacement 0.131896 0.001800 NO RMS Displacement 0.060105 0.001200 NO Predicted change in Energy=-2.976236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845728 1.404918 -0.005395 2 6 0 -1.629299 2.321043 0.017877 3 8 0 -0.468519 1.474445 -0.051078 4 1 0 -2.612805 0.524756 0.580445 5 1 0 -3.709503 1.901295 0.422672 6 1 0 -3.082500 1.097467 -1.017117 7 1 0 -1.656353 3.006536 -0.823082 8 1 0 0.346252 1.991327 -0.051338 9 1 0 -1.628184 2.913394 0.927016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522999 0.000000 3 O 2.378664 1.438365 0.000000 4 H 1.082657 2.123773 2.428723 0.000000 5 H 1.084315 2.160393 3.303123 1.767059 0.000000 6 H 1.083591 2.163365 2.812160 1.760913 1.764161 7 H 2.156016 1.085286 2.086682 3.007311 2.643650 8 H 3.245724 2.004072 0.964893 3.362440 4.084354 9 H 2.151117 1.085087 2.090948 2.606756 2.368670 6 7 8 9 6 H 0.000000 7 H 2.390834 0.000000 8 H 3.672610 2.374167 0.000000 9 H 3.031877 1.752801 2.388678 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222253 -0.231235 0.001159 2 6 0 -0.076821 0.563707 0.001676 3 8 0 -1.150905 -0.392966 -0.001835 4 1 0 1.085654 -1.094809 -0.637377 5 1 0 2.040748 0.369395 -0.379692 6 1 0 1.470910 -0.571785 0.999340 7 1 0 -0.130429 1.199503 0.879591 8 1 0 -2.011902 0.042448 0.008989 9 1 0 -0.120333 1.204142 -0.873175 --------------------------------------------------------------------- Rotational constants (GHZ): 30.1315120 9.2644870 7.9160967 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6790519969 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.59D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013648 0.003445 0.000530 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141119. 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(RHF) = -153.221051861 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002340635 -0.001943160 -0.000058190 2 6 0.000296502 0.005908252 -0.000535032 3 8 0.002147812 -0.004437740 -0.000801619 4 1 -0.001278053 0.000744481 0.000350670 5 1 -0.000121729 -0.000387456 -0.001378554 6 1 0.000957696 -0.001178801 0.001157858 7 1 -0.000714715 0.000862406 0.000514383 8 1 0.000142919 0.001279692 -0.000203521 9 1 0.000910203 -0.000847674 0.000954005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908252 RMS 0.001755286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884663 RMS 0.001178545 Search for a local minimum. Step number 7 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 6 7 DE= -3.09D-03 DEPred=-2.98D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 2.4000D+00 1.1698D+00 Trust test= 1.04D+00 RLast= 3.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.01293 0.05325 0.05462 0.05784 Eigenvalues --- 0.05800 0.09120 0.12509 0.13555 0.15728 Eigenvalues --- 0.16005 0.16028 0.19598 0.20827 0.36981 Eigenvalues --- 0.37230 0.37230 0.37230 0.39461 0.40173 Eigenvalues --- 0.55083 RFO step: Lambda=-1.69613091D-03 EMin= 2.10155364D-03 Quartic linear search produced a step of 0.21653. Iteration 1 RMS(Cart)= 0.09279165 RMS(Int)= 0.01300620 Iteration 2 RMS(Cart)= 0.01180117 RMS(Int)= 0.00015541 Iteration 3 RMS(Cart)= 0.00008981 RMS(Int)= 0.00012797 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87805 0.00388 -0.00657 0.01985 0.01328 2.89133 R2 2.04593 -0.00069 0.00572 -0.00497 0.00075 2.04667 R3 2.04906 -0.00062 0.00597 -0.00487 0.00110 2.05015 R4 2.04769 -0.00096 0.00623 -0.00601 0.00022 2.04791 R5 2.71812 0.00376 0.00943 0.00475 0.01419 2.73230 R6 2.05089 0.00016 0.00649 -0.00262 0.00387 2.05476 R7 2.05052 0.00034 0.00640 -0.00207 0.00433 2.05485 R8 1.82338 0.00081 0.00095 0.00167 0.00262 1.82600 A1 1.88485 0.00095 0.00124 0.00115 0.00238 1.88723 A2 1.93356 0.00072 0.00060 -0.00002 0.00059 1.93414 A3 1.93849 0.00007 -0.00120 -0.00581 -0.00701 1.93148 A4 1.90702 -0.00072 -0.00152 0.00228 0.00076 1.90777 A5 1.89818 -0.00071 -0.00047 -0.00085 -0.00132 1.89687 A6 1.90119 -0.00034 0.00128 0.00330 0.00459 1.90578 A7 1.86480 -0.00112 0.00009 -0.00873 -0.00861 1.85619 A8 1.92643 0.00005 0.01366 -0.01172 0.00182 1.92826 A9 1.91984 0.00054 0.01114 -0.00672 0.00431 1.92414 A10 1.93343 0.00043 -0.00662 0.00868 0.00191 1.93533 A11 1.93976 0.00015 -0.00532 0.00589 0.00046 1.94021 A12 1.88016 -0.00003 -0.01133 0.01212 0.00022 1.88038 A13 1.94569 -0.00181 -0.00349 -0.01197 -0.01546 1.93023 D1 0.66610 0.00068 0.02591 0.19346 0.21936 0.88545 D2 2.76957 0.00054 0.02559 0.19194 0.21746 2.98703 D3 -1.44127 0.00087 0.02605 0.19544 0.22157 -1.21970 D4 2.75394 0.00082 0.02518 0.19694 0.22212 2.97606 D5 -1.42577 0.00068 0.02486 0.19543 0.22022 -1.20556 D6 0.64658 0.00101 0.02532 0.19893 0.22433 0.87091 D7 -1.41386 0.00092 0.02641 0.19719 0.22359 -1.19027 D8 0.68961 0.00078 0.02609 0.19567 0.22169 0.91130 D9 2.76196 0.00111 0.02655 0.19917 0.22580 2.98777 D10 3.12967 -0.00029 -0.00157 -0.01084 -0.01242 3.11725 D11 1.03068 0.00010 -0.01448 0.00380 -0.01043 1.02025 D12 -1.05890 -0.00024 0.00904 -0.02106 -0.01227 -1.07117 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.259199 0.001800 NO RMS Displacement 0.102811 0.001200 NO Predicted change in Energy=-1.218148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848574 1.402759 -0.004214 2 6 0 -1.627169 2.322965 0.044480 3 8 0 -0.470381 1.473701 -0.131969 4 1 0 -2.681590 0.584264 0.685123 5 1 0 -3.746541 1.938215 0.285510 6 1 0 -2.981759 0.996318 -0.999949 7 1 0 -1.682684 3.070894 -0.742802 8 1 0 0.340317 1.999500 -0.132879 9 1 0 -1.588257 2.846565 0.996700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530026 0.000000 3 O 2.382678 1.445871 0.000000 4 H 1.083053 2.131973 2.519560 0.000000 5 H 1.084895 2.167456 3.335159 1.768331 0.000000 6 H 1.083707 2.164658 2.699686 1.760500 1.767616 7 H 2.165060 1.087333 2.096144 3.036464 2.569026 8 H 3.246795 2.001770 0.966280 3.435686 4.108675 9 H 2.162129 1.087379 2.099595 2.531889 2.447260 6 7 8 9 6 H 0.000000 7 H 2.461217 0.000000 8 H 3.576923 2.369055 0.000000 9 H 3.058084 1.756447 2.390159 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224824 -0.233043 0.001913 2 6 0 -0.077683 0.569737 0.001040 3 8 0 -1.152149 -0.397759 -0.003087 4 1 0 1.171482 -0.962803 -0.796591 5 1 0 2.078179 0.416468 -0.162157 6 1 0 1.350970 -0.756278 0.942515 7 1 0 -0.132749 1.206462 0.880723 8 1 0 -2.009852 0.046751 0.018182 9 1 0 -0.123678 1.211309 -0.875694 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7336396 9.2409105 7.8740433 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4313348983 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.025791 0.005475 -0.000083 Ang= -3.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141134. 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(RHF) = -153.222330440 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001709956 0.001106495 0.001568468 2 6 -0.000935703 0.001204887 -0.001683415 3 8 -0.001011309 0.000917385 0.000011115 4 1 -0.001347450 0.000225604 -0.000538156 5 1 0.000712900 -0.000380716 -0.000819350 6 1 0.001314949 0.000291265 0.001240807 7 1 -0.000582235 -0.001038407 0.000952832 8 1 0.000094532 -0.000355042 -0.000064627 9 1 0.000044360 -0.001971471 -0.000667675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971471 RMS 0.001004932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701768 RMS 0.000911978 Search for a local minimum. Step number 8 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 7 8 DE= -1.28D-03 DEPred=-1.22D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 2.4000D+00 1.9991D+00 Trust test= 1.05D+00 RLast= 6.66D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.01293 0.05376 0.05499 0.05760 Eigenvalues --- 0.05783 0.10206 0.13046 0.13517 0.15332 Eigenvalues --- 0.16014 0.16833 0.19998 0.21580 0.37175 Eigenvalues --- 0.37230 0.37230 0.37330 0.39443 0.41193 Eigenvalues --- 0.55094 RFO step: Lambda=-5.27392344D-04 EMin= 1.55776313D-03 Quartic linear search produced a step of 0.44920. Iteration 1 RMS(Cart)= 0.08831248 RMS(Int)= 0.00445020 Iteration 2 RMS(Cart)= 0.00464210 RMS(Int)= 0.00004157 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00004068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89133 -0.00270 0.00597 -0.05193 -0.04596 2.84537 R2 2.04667 -0.00072 0.00034 -0.00111 -0.00078 2.04590 R3 2.05015 -0.00100 0.00049 -0.00210 -0.00161 2.04854 R4 2.04791 -0.00141 0.00010 -0.00341 -0.00331 2.04460 R5 2.73230 -0.00106 0.00637 -0.00406 0.00231 2.73461 R6 2.05476 -0.00137 0.00174 -0.00380 -0.00207 2.05270 R7 2.05485 -0.00153 0.00195 -0.00449 -0.00254 2.05231 R8 1.82600 -0.00011 0.00118 -0.00032 0.00086 1.82686 A1 1.88723 0.00203 0.00107 0.01964 0.02070 1.90793 A2 1.93414 0.00006 0.00026 0.00217 0.00235 1.93649 A3 1.93148 -0.00159 -0.00315 -0.01351 -0.01663 1.91485 A4 1.90777 -0.00062 0.00034 -0.00143 -0.00122 1.90655 A5 1.89687 -0.00039 -0.00059 -0.00579 -0.00628 1.89058 A6 1.90578 0.00051 0.00206 -0.00100 0.00103 1.90682 A7 1.85619 -0.00033 -0.00387 -0.00360 -0.00748 1.84871 A8 1.92826 -0.00033 0.00082 0.00029 0.00111 1.92937 A9 1.92414 -0.00046 0.00193 -0.00414 -0.00223 1.92191 A10 1.93533 0.00036 0.00086 0.00262 0.00347 1.93880 A11 1.94021 0.00011 0.00020 -0.00276 -0.00258 1.93763 A12 1.88038 0.00062 0.00010 0.00735 0.00744 1.88782 A13 1.93023 0.00065 -0.00695 0.00858 0.00164 1.93186 D1 0.88545 0.00001 0.09853 0.08117 0.17965 1.06510 D2 2.98703 0.00006 0.09768 0.08230 0.17992 -3.11624 D3 -1.21970 0.00033 0.09953 0.08897 0.18843 -1.03127 D4 2.97606 0.00055 0.09977 0.09299 0.19280 -3.11433 D5 -1.20556 0.00060 0.09892 0.09412 0.19307 -1.01249 D6 0.87091 0.00087 0.10077 0.10079 0.20158 1.07249 D7 -1.19027 0.00016 0.10044 0.08408 0.18455 -1.00572 D8 0.91130 0.00022 0.09958 0.08521 0.18483 1.09613 D9 2.98777 0.00049 0.10143 0.09188 0.19334 -3.10208 D10 3.11725 0.00009 -0.00558 0.00388 -0.00171 3.11553 D11 1.02025 0.00048 -0.00468 0.00427 -0.00041 1.01984 D12 -1.07117 -0.00061 -0.00551 -0.00490 -0.01040 -1.08158 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.228756 0.001800 NO RMS Displacement 0.088366 0.001200 NO Predicted change in Energy=-5.435544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834897 1.410541 0.002442 2 6 0 -1.635371 2.318523 0.064499 3 8 0 -0.487397 1.478444 -0.201018 4 1 0 -2.743789 0.644401 0.761943 5 1 0 -3.751044 1.966936 0.164457 6 1 0 -2.877236 0.927372 -0.964712 7 1 0 -1.718657 3.111137 -0.673569 8 1 0 0.325778 2.001247 -0.200662 9 1 0 -1.564025 2.776579 1.046621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505704 0.000000 3 O 2.357279 1.447093 0.000000 4 H 1.082642 2.125489 2.591182 0.000000 5 H 1.084043 2.147016 3.320179 1.766536 0.000000 6 H 1.081957 2.129978 2.568703 1.754769 1.766142 7 H 2.143597 1.086240 2.098807 3.032552 2.478322 8 H 3.221809 2.004266 0.966735 3.491401 4.093284 9 H 2.138103 1.086033 2.097829 2.453378 2.493348 6 7 8 9 6 H 0.000000 7 H 2.489156 0.000000 8 H 3.463564 2.373860 0.000000 9 H 3.031426 1.759231 2.393368 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206252 -0.236360 0.001925 2 6 0 -0.065327 0.570004 -0.000758 3 8 0 -1.145840 -0.392578 -0.002600 4 1 0 1.245370 -0.846355 -0.891658 5 1 0 2.075533 0.410674 0.031034 6 1 0 1.220699 -0.892187 0.862339 7 1 0 -0.113084 1.209416 0.876048 8 1 0 -2.002280 0.055322 0.019183 9 1 0 -0.105072 1.201888 -0.883148 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8494040 9.4125955 8.0080449 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.8754277494 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.55D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.018766 0.005273 0.003445 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141176. 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(RHF) = -153.222455053 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007892988 -0.005481181 0.000421506 2 6 0.007994958 0.004885339 0.000122343 3 8 0.000347429 0.002186877 0.000217848 4 1 -0.000831476 -0.000331636 -0.000480678 5 1 -0.000172663 -0.000554731 0.000111754 6 1 -0.000200606 0.000080613 -0.000146216 7 1 0.000393620 -0.000492140 0.000314860 8 1 -0.000271117 -0.000662503 0.000134208 9 1 0.000632843 0.000369362 -0.000695627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007994958 RMS 0.002644139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011042807 RMS 0.002005986 Search for a local minimum. Step number 9 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 8 9 DE= -1.25D-04 DEPred=-5.44D-04 R= 2.29D-01 Trust test= 2.29D-01 RLast= 5.69D-01 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01297 0.05413 0.05465 0.05704 Eigenvalues --- 0.05757 0.11695 0.13471 0.14759 0.15576 Eigenvalues --- 0.16016 0.16541 0.20803 0.28007 0.37149 Eigenvalues --- 0.37228 0.37230 0.37314 0.39394 0.40410 Eigenvalues --- 0.55104 RFO step: Lambda=-2.95326102D-04 EMin= 2.26212541D-03 Quartic linear search produced a step of -0.40850. Iteration 1 RMS(Cart)= 0.01362968 RMS(Int)= 0.00004485 Iteration 2 RMS(Cart)= 0.00005199 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84537 0.01104 0.01878 0.02883 0.04760 2.89297 R2 2.04590 -0.00017 0.00032 -0.00127 -0.00096 2.04494 R3 2.04854 -0.00012 0.00066 -0.00193 -0.00127 2.04728 R4 2.04460 0.00010 0.00135 -0.00263 -0.00128 2.04332 R5 2.73461 -0.00089 -0.00094 -0.00261 -0.00356 2.73105 R6 2.05270 -0.00060 0.00084 -0.00364 -0.00279 2.04990 R7 2.05231 -0.00043 0.00104 -0.00385 -0.00281 2.04949 R8 1.82686 -0.00059 -0.00035 -0.00056 -0.00091 1.82595 A1 1.90793 0.00135 -0.00845 0.01746 0.00902 1.91695 A2 1.93649 0.00053 -0.00096 -0.00088 -0.00183 1.93466 A3 1.91485 -0.00024 0.00679 -0.01792 -0.01115 1.90371 A4 1.90655 -0.00084 0.00050 0.00085 0.00138 1.90794 A5 1.89058 -0.00051 0.00257 -0.00159 0.00097 1.89155 A6 1.90682 -0.00032 -0.00042 0.00212 0.00167 1.90849 A7 1.84871 0.00160 0.00306 0.00169 0.00476 1.85346 A8 1.92937 -0.00026 -0.00045 -0.00289 -0.00334 1.92602 A9 1.92191 0.00048 0.00091 -0.00290 -0.00198 1.91993 A10 1.93880 -0.00068 -0.00142 0.00108 -0.00034 1.93846 A11 1.93763 -0.00093 0.00106 -0.00351 -0.00244 1.93519 A12 1.88782 -0.00018 -0.00304 0.00624 0.00319 1.89101 A13 1.93186 0.00069 -0.00067 0.00498 0.00431 1.93617 D1 1.06510 -0.00012 -0.07339 0.06177 -0.01161 1.05350 D2 -3.11624 -0.00013 -0.07350 0.06248 -0.01100 -3.12724 D3 -1.03127 -0.00021 -0.07697 0.06655 -0.01041 -1.04168 D4 -3.11433 0.00005 -0.07876 0.07364 -0.00514 -3.11947 D5 -1.01249 0.00004 -0.07887 0.07435 -0.00454 -1.01702 D6 1.07249 -0.00004 -0.08234 0.07841 -0.00394 1.06854 D7 -1.00572 -0.00017 -0.07539 0.06389 -0.01150 -1.01721 D8 1.09613 -0.00017 -0.07550 0.06461 -0.01089 1.08524 D9 -3.10208 -0.00026 -0.07898 0.06867 -0.01030 -3.11238 D10 3.11553 -0.00013 0.00070 0.00544 0.00614 3.12168 D11 1.01984 -0.00041 0.00017 0.00730 0.00746 1.02730 D12 -1.08158 0.00090 0.00425 0.00105 0.00529 -1.07628 Item Value Threshold Converged? Maximum Force 0.011043 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.030367 0.001800 NO RMS Displacement 0.013638 0.001200 NO Predicted change in Energy=-2.851129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847284 1.402533 0.005734 2 6 0 -1.625816 2.323624 0.062690 3 8 0 -0.477124 1.486446 -0.198600 4 1 0 -2.759859 0.629844 0.758281 5 1 0 -3.760150 1.962061 0.170963 6 1 0 -2.888009 0.929308 -0.965637 7 1 0 -1.711684 3.110422 -0.679120 8 1 0 0.337027 2.006828 -0.196282 9 1 0 -1.553738 2.784115 1.041972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530894 0.000000 3 O 2.380431 1.445210 0.000000 4 H 1.082135 2.153784 2.619211 0.000000 5 H 1.083373 2.167448 3.337820 1.766444 0.000000 6 H 1.081278 2.143526 2.590582 1.754422 1.766088 7 H 2.162290 1.084761 2.095790 3.052549 2.497516 8 H 3.247433 2.005038 0.966253 3.521076 4.113846 9 H 2.157735 1.084546 2.093337 2.485174 2.510514 6 7 8 9 6 H 0.000000 7 H 2.494612 0.000000 8 H 3.486232 2.376608 0.000000 9 H 3.041559 1.758858 2.390070 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224009 -0.233021 0.001068 2 6 0 -0.078353 0.571642 -0.001413 3 8 0 -1.150754 -0.397166 -0.001839 4 1 0 1.272892 -0.855141 -0.883010 5 1 0 2.084009 0.425442 0.023921 6 1 0 1.241101 -0.874947 0.871012 7 1 0 -0.129440 1.209446 0.874546 8 1 0 -2.011818 0.040949 0.014586 9 1 0 -0.124644 1.199849 -0.884280 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7615786 9.2535097 7.8865000 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4811574198 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002216 0.000099 -0.003477 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141162. 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(RHF) = -153.222639111 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616637 0.002017484 -0.000740591 2 6 -0.001284765 -0.002889272 0.001219399 3 8 -0.000498882 -0.000077477 -0.000331514 4 1 0.000558276 0.000445553 0.000092053 5 1 -0.000035425 0.000093058 0.000108086 6 1 -0.000465451 -0.000330605 -0.000498644 7 1 -0.000521839 -0.000073405 -0.000158402 8 1 -0.000283110 0.000073156 0.000194197 9 1 -0.000085443 0.000741510 0.000115418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889272 RMS 0.000970434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433907 RMS 0.000712792 Search for a local minimum. Step number 10 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 8 9 10 DE= -1.84D-04 DEPred=-2.85D-04 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 3.3620D+00 1.7726D-01 Trust test= 6.46D-01 RLast= 5.91D-02 DXMaxT set to 2.00D+00 ITU= 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.01294 0.05410 0.05641 0.05739 Eigenvalues --- 0.05866 0.11808 0.13377 0.15074 0.16012 Eigenvalues --- 0.16550 0.17469 0.20960 0.33193 0.37146 Eigenvalues --- 0.37229 0.37230 0.37462 0.39515 0.40269 Eigenvalues --- 0.55077 RFO step: Lambda=-2.40932679D-05 EMin= 2.47766557D-03 Quartic linear search produced a step of -0.25714. Iteration 1 RMS(Cart)= 0.00787609 RMS(Int)= 0.00003593 Iteration 2 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89297 -0.00343 -0.01224 0.00078 -0.01146 2.88151 R2 2.04494 -0.00021 0.00025 -0.00046 -0.00022 2.04472 R3 2.04728 0.00009 0.00033 0.00010 0.00043 2.04770 R4 2.04332 0.00061 0.00033 0.00117 0.00150 2.04482 R5 2.73105 -0.00059 0.00091 -0.00180 -0.00088 2.73017 R6 2.04990 0.00010 0.00072 -0.00018 0.00054 2.05044 R7 2.04949 0.00041 0.00072 0.00045 0.00118 2.05067 R8 1.82595 -0.00020 0.00023 -0.00052 -0.00029 1.82566 A1 1.91695 -0.00111 -0.00232 -0.00421 -0.00654 1.91042 A2 1.93466 -0.00006 0.00047 0.00011 0.00057 1.93523 A3 1.90371 0.00082 0.00287 0.00467 0.00753 1.91124 A4 1.90794 0.00038 -0.00036 -0.00077 -0.00113 1.90680 A5 1.89155 0.00020 -0.00025 0.00088 0.00064 1.89219 A6 1.90849 -0.00022 -0.00043 -0.00063 -0.00107 1.90742 A7 1.85346 -0.00044 -0.00122 0.00104 -0.00019 1.85328 A8 1.92602 -0.00057 0.00086 -0.00434 -0.00348 1.92254 A9 1.91993 0.00046 0.00051 0.00358 0.00408 1.92401 A10 1.93846 0.00038 0.00009 -0.00039 -0.00030 1.93816 A11 1.93519 0.00029 0.00063 0.00238 0.00300 1.93819 A12 1.89101 -0.00013 -0.00082 -0.00218 -0.00299 1.88802 A13 1.93617 -0.00045 -0.00111 -0.00069 -0.00180 1.93437 D1 1.05350 0.00024 0.00298 -0.01272 -0.00974 1.04376 D2 -3.12724 0.00012 0.00283 -0.01497 -0.01214 -3.13938 D3 -1.04168 -0.00011 0.00268 -0.01813 -0.01546 -1.05713 D4 -3.11947 -0.00006 0.00132 -0.01640 -0.01507 -3.13454 D5 -1.01702 -0.00018 0.00117 -0.01864 -0.01747 -1.03449 D6 1.06854 -0.00041 0.00101 -0.02180 -0.02079 1.04775 D7 -1.01721 0.00015 0.00296 -0.01410 -0.01114 -1.02836 D8 1.08524 0.00003 0.00280 -0.01635 -0.01354 1.07169 D9 -3.11238 -0.00019 0.00265 -0.01951 -0.01686 -3.12925 D10 3.12168 -0.00031 -0.00158 0.00133 -0.00025 3.12143 D11 1.02730 0.00043 -0.00192 0.00616 0.00424 1.03154 D12 -1.07628 0.00014 -0.00136 0.00757 0.00621 -1.07007 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.021514 0.001800 NO RMS Displacement 0.007878 0.001200 NO Predicted change in Energy=-3.813090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844196 1.404505 0.003246 2 6 0 -1.627371 2.321512 0.062673 3 8 0 -0.478770 1.483648 -0.194196 4 1 0 -2.748474 0.629575 0.752304 5 1 0 -3.756642 1.961601 0.180084 6 1 0 -2.895295 0.934593 -0.970125 7 1 0 -1.712872 3.104928 -0.683166 8 1 0 0.334605 2.004945 -0.189895 9 1 0 -1.557623 2.789873 1.039076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524827 0.000000 3 O 2.374971 1.444743 0.000000 4 H 1.082020 2.143622 2.603240 0.000000 5 H 1.083598 2.162664 3.333612 1.765823 0.000000 6 H 1.082071 2.144259 2.596751 1.755378 1.766251 7 H 2.154645 1.085047 2.095388 3.043094 2.495875 8 H 3.240773 2.003335 0.966100 3.504962 4.108170 9 H 2.155797 1.085168 2.095497 2.483396 2.501917 6 7 8 9 6 H 0.000000 7 H 2.488136 0.000000 8 H 3.490940 2.376013 0.000000 9 H 3.044391 1.757691 2.388934 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219835 -0.233578 0.000933 2 6 0 -0.075770 0.570476 -0.000840 3 8 0 -1.149568 -0.396085 -0.002164 4 1 0 1.256674 -0.859730 -0.880738 5 1 0 2.081835 0.422982 0.009143 6 1 0 1.248037 -0.871406 0.874580 7 1 0 -0.123376 1.204657 0.878293 8 1 0 -2.008909 0.045040 0.014873 9 1 0 -0.122104 1.205754 -0.879398 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7945583 9.2919281 7.9147580 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5851084951 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000202 -0.000683 0.000722 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=1141176. 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(RHF) = -153.222677582 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171630 0.000068935 0.000265278 2 6 0.000073293 -0.000303317 -0.000267821 3 8 -0.000155668 0.000168709 -0.000013390 4 1 -0.000066016 -0.000120609 -0.000036782 5 1 -0.000008826 0.000005967 0.000019552 6 1 0.000040895 0.000095194 0.000012169 7 1 -0.000002736 0.000128063 -0.000079195 8 1 0.000014582 -0.000055372 0.000113103 9 1 -0.000067154 0.000012430 -0.000012913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303317 RMS 0.000121986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196792 RMS 0.000082823 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.85D-05 DEPred=-3.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 3.3620D+00 1.4646D-01 Trust test= 1.01D+00 RLast= 4.88D-02 DXMaxT set to 2.00D+00 ITU= 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00255 0.01251 0.05447 0.05703 0.05746 Eigenvalues --- 0.06023 0.11780 0.13514 0.15190 0.16010 Eigenvalues --- 0.16473 0.18488 0.21037 0.31615 0.37186 Eigenvalues --- 0.37230 0.37248 0.37855 0.39173 0.39890 Eigenvalues --- 0.55060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.09746059D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02160 -0.02160 Iteration 1 RMS(Cart)= 0.00513867 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88151 -0.00015 -0.00025 -0.00077 -0.00102 2.88049 R2 2.04472 0.00006 0.00000 0.00012 0.00012 2.04484 R3 2.04770 0.00001 0.00001 0.00003 0.00004 2.04774 R4 2.04482 -0.00005 0.00003 -0.00013 -0.00010 2.04472 R5 2.73017 -0.00020 -0.00002 -0.00047 -0.00049 2.72968 R6 2.05044 0.00015 0.00001 0.00044 0.00046 2.05090 R7 2.05067 -0.00001 0.00003 0.00003 0.00005 2.05072 R8 1.82566 -0.00002 -0.00001 -0.00004 -0.00005 1.82562 A1 1.91042 0.00020 -0.00014 0.00087 0.00073 1.91115 A2 1.93523 -0.00001 0.00001 0.00011 0.00013 1.93536 A3 1.91124 -0.00015 0.00016 -0.00028 -0.00012 1.91112 A4 1.90680 -0.00005 -0.00002 -0.00003 -0.00005 1.90675 A5 1.89219 -0.00002 0.00001 -0.00024 -0.00022 1.89197 A6 1.90742 0.00004 -0.00002 -0.00045 -0.00047 1.90695 A7 1.85328 0.00001 0.00000 0.00018 0.00017 1.85345 A8 1.92254 0.00008 -0.00008 0.00100 0.00093 1.92347 A9 1.92401 -0.00012 0.00009 -0.00114 -0.00106 1.92296 A10 1.93816 0.00002 -0.00001 0.00074 0.00074 1.93890 A11 1.93819 0.00001 0.00006 -0.00029 -0.00023 1.93796 A12 1.88802 -0.00001 -0.00006 -0.00048 -0.00054 1.88748 A13 1.93437 0.00006 -0.00004 0.00024 0.00020 1.93457 D1 1.04376 -0.00009 -0.00021 -0.01046 -0.01067 1.03309 D2 -3.13938 -0.00001 -0.00026 -0.00891 -0.00917 3.13464 D3 -1.05713 -0.00004 -0.00033 -0.00959 -0.00992 -1.06705 D4 -3.13454 -0.00003 -0.00033 -0.00985 -0.01018 3.13846 D5 -1.03449 0.00005 -0.00038 -0.00830 -0.00868 -1.04317 D6 1.04775 0.00002 -0.00045 -0.00898 -0.00943 1.03832 D7 -1.02836 -0.00009 -0.00024 -0.01052 -0.01076 -1.03912 D8 1.07169 -0.00001 -0.00029 -0.00897 -0.00926 1.06243 D9 -3.12925 -0.00004 -0.00036 -0.00965 -0.01001 -3.13926 D10 3.12143 0.00015 -0.00001 0.00614 0.00613 3.12756 D11 1.03154 0.00003 0.00009 0.00440 0.00450 1.03603 D12 -1.07007 0.00002 0.00013 0.00470 0.00484 -1.06523 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.013682 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-2.260430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843826 1.404598 0.003490 2 6 0 -1.627593 2.321661 0.060320 3 8 0 -0.478711 1.483254 -0.192025 4 1 0 -2.744287 0.626030 0.748356 5 1 0 -3.755708 1.960392 0.187324 6 1 0 -2.899970 0.939172 -0.971700 7 1 0 -1.712344 3.103489 -0.687619 8 1 0 0.335128 2.003730 -0.183644 9 1 0 -1.559326 2.792854 1.035496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524289 0.000000 3 O 2.374486 1.444484 0.000000 4 H 1.082082 2.143727 2.598458 0.000000 5 H 1.083619 2.162295 3.333208 1.765857 0.000000 6 H 1.082021 2.143662 2.601233 1.755245 1.765931 7 H 2.155020 1.085288 2.095859 3.043802 2.499506 8 H 3.240328 2.003215 0.966074 3.499925 4.107851 9 H 2.154584 1.085197 2.095135 2.486304 2.497295 6 7 8 9 6 H 0.000000 7 H 2.485040 0.000000 8 H 3.495737 2.378151 0.000000 9 H 3.043403 1.757565 2.387043 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219484 -0.233532 0.000691 2 6 0 -0.075666 0.570236 -0.000601 3 8 0 -1.149438 -0.395966 -0.001446 4 1 0 1.251728 -0.868011 -0.875264 5 1 0 2.081607 0.422949 -0.001781 6 1 0 1.252890 -0.863227 0.879974 7 1 0 -0.123130 1.206070 0.877642 8 1 0 -2.008819 0.045195 0.010377 9 1 0 -0.121682 1.204531 -0.879921 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8068104 9.2947845 7.9177790 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5959895366 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001496 -0.000247 0.000031 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=1141176. 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(RHF) = -153.222679794 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126646 -0.000070783 -0.000023751 2 6 0.000148198 0.000004604 0.000127627 3 8 -0.000061825 0.000105562 -0.000128433 4 1 0.000029728 0.000023156 -0.000007943 5 1 0.000001835 0.000023272 -0.000008713 6 1 -0.000010624 -0.000036274 -0.000018334 7 1 -0.000015999 -0.000063643 -0.000017912 8 1 0.000021145 -0.000034546 0.000071904 9 1 0.000014189 0.000048653 0.000005556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148198 RMS 0.000063611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123010 RMS 0.000036723 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -2.21D-06 DEPred=-2.26D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 3.3620D+00 9.2591D-02 Trust test= 9.78D-01 RLast= 3.09D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00285 0.00916 0.05463 0.05721 0.05762 Eigenvalues --- 0.06375 0.11888 0.13585 0.15754 0.16021 Eigenvalues --- 0.16566 0.18956 0.21024 0.33002 0.37186 Eigenvalues --- 0.37226 0.37240 0.38078 0.38549 0.39966 Eigenvalues --- 0.55058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.48055322D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97472 0.03577 -0.01048 Iteration 1 RMS(Cart)= 0.00095651 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88049 0.00012 -0.00009 0.00038 0.00029 2.88078 R2 2.04484 -0.00002 -0.00001 -0.00005 -0.00005 2.04479 R3 2.04774 0.00001 0.00000 0.00001 0.00001 2.04776 R4 2.04472 0.00003 0.00002 0.00006 0.00007 2.04480 R5 2.72968 -0.00006 0.00000 -0.00039 -0.00039 2.72929 R6 2.05090 -0.00003 -0.00001 -0.00003 -0.00003 2.05087 R7 2.05072 0.00003 0.00001 0.00004 0.00005 2.05078 R8 1.82562 0.00000 0.00000 -0.00002 -0.00002 1.82559 A1 1.91115 -0.00005 -0.00009 -0.00007 -0.00015 1.91099 A2 1.93536 -0.00002 0.00000 -0.00019 -0.00018 1.93518 A3 1.91112 0.00004 0.00008 0.00002 0.00010 1.91122 A4 1.90675 0.00003 -0.00001 0.00021 0.00019 1.90695 A5 1.89197 0.00000 0.00001 -0.00003 -0.00002 1.89195 A6 1.90695 0.00000 0.00000 0.00006 0.00006 1.90701 A7 1.85345 0.00002 -0.00001 0.00010 0.00009 1.85354 A8 1.92347 -0.00004 -0.00006 -0.00042 -0.00048 1.92299 A9 1.92296 0.00002 0.00007 0.00007 0.00014 1.92309 A10 1.93890 -0.00002 -0.00002 -0.00019 -0.00021 1.93869 A11 1.93796 0.00001 0.00004 0.00041 0.00044 1.93840 A12 1.88748 0.00001 -0.00002 0.00003 0.00001 1.88749 A13 1.93457 0.00005 -0.00002 0.00041 0.00038 1.93495 D1 1.03309 0.00003 0.00017 0.00047 0.00064 1.03373 D2 3.13464 -0.00001 0.00010 0.00007 0.00018 3.13482 D3 -1.06705 -0.00001 0.00009 -0.00012 -0.00003 -1.06708 D4 3.13846 0.00002 0.00010 0.00056 0.00066 3.13912 D5 -1.04317 -0.00001 0.00004 0.00017 0.00020 -1.04297 D6 1.03832 -0.00001 0.00002 -0.00002 0.00000 1.03832 D7 -1.03912 0.00004 0.00016 0.00053 0.00069 -1.03843 D8 1.06243 0.00000 0.00009 0.00014 0.00023 1.06266 D9 -3.13926 0.00000 0.00008 -0.00005 0.00002 -3.13924 D10 3.12756 0.00001 -0.00016 0.00455 0.00439 3.13195 D11 1.03603 0.00006 -0.00007 0.00510 0.00503 1.04106 D12 -1.06523 0.00006 -0.00006 0.00491 0.00486 -1.06038 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-4.289151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843881 1.404535 0.003503 2 6 0 -1.627516 2.321697 0.060025 3 8 0 -0.478862 1.483700 -0.193542 4 1 0 -2.743962 0.626005 0.748317 5 1 0 -3.755614 1.960483 0.187649 6 1 0 -2.900384 0.939059 -0.971686 7 1 0 -1.713047 3.103468 -0.687861 8 1 0 0.335477 2.003300 -0.181588 9 1 0 -1.558848 2.792933 1.035183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524443 0.000000 3 O 2.374533 1.444279 0.000000 4 H 1.082054 2.143728 2.598734 0.000000 5 H 1.083626 2.162306 3.333127 1.765962 0.000000 6 H 1.082060 2.143900 2.601137 1.755244 1.766007 7 H 2.154795 1.085271 2.095521 3.043553 2.499002 8 H 3.240539 2.003271 0.966061 3.499230 4.107943 9 H 2.154837 1.085224 2.095286 2.486436 2.497412 6 7 8 9 6 H 0.000000 7 H 2.484953 0.000000 8 H 3.496807 2.379733 0.000000 9 H 3.043697 1.757580 2.385900 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219574 -0.233511 0.000447 2 6 0 -0.075808 0.570173 -0.000415 3 8 0 -1.149397 -0.395926 -0.001014 4 1 0 1.251789 -0.867378 -0.875917 5 1 0 2.081500 0.423244 -0.001563 6 1 0 1.253098 -0.863835 0.879322 7 1 0 -0.122845 1.205409 0.878264 8 1 0 -2.008975 0.044908 0.007126 9 1 0 -0.121985 1.205084 -0.879316 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8087356 9.2945747 7.9175269 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5967265605 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000019 -0.000027 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1141176. 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(RHF) = -153.222680435 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050852 -0.000035152 0.000003051 2 6 0.000002044 0.000058101 0.000015782 3 8 0.000020428 -0.000013053 -0.000079550 4 1 0.000002865 0.000002889 0.000007801 5 1 0.000000139 0.000001487 -0.000006074 6 1 0.000004140 -0.000005979 0.000003632 7 1 0.000001877 -0.000013924 -0.000000219 8 1 0.000003747 -0.000002135 0.000052782 9 1 0.000015613 0.000007766 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079550 RMS 0.000025728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056677 RMS 0.000015455 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -6.41D-07 DEPred=-4.29D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.40D-03 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00294 0.00368 0.05539 0.05717 0.05776 Eigenvalues --- 0.06637 0.12151 0.13781 0.15852 0.16336 Eigenvalues --- 0.16854 0.19160 0.21036 0.32588 0.37221 Eigenvalues --- 0.37235 0.37263 0.38297 0.39701 0.41272 Eigenvalues --- 0.55078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.53921789D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08410 -1.03456 -0.06763 0.01809 Iteration 1 RMS(Cart)= 0.00170717 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88078 0.00006 0.00047 -0.00023 0.00024 2.88102 R2 2.04479 0.00000 -0.00005 0.00003 -0.00002 2.04477 R3 2.04776 0.00000 0.00001 -0.00002 -0.00001 2.04775 R4 2.04480 0.00000 0.00005 -0.00002 0.00003 2.04483 R5 2.72929 0.00003 -0.00043 0.00021 -0.00022 2.72907 R6 2.05087 -0.00001 -0.00002 0.00000 -0.00002 2.05085 R7 2.05078 0.00001 0.00004 0.00001 0.00004 2.05082 R8 1.82559 0.00000 -0.00002 -0.00001 -0.00004 1.82555 A1 1.91099 -0.00001 -0.00001 0.00007 0.00006 1.91105 A2 1.93518 0.00000 -0.00020 0.00013 -0.00008 1.93510 A3 1.91122 0.00000 -0.00003 -0.00009 -0.00012 1.91110 A4 1.90695 0.00000 0.00023 -0.00012 0.00011 1.90706 A5 1.89195 0.00000 -0.00004 0.00004 0.00000 1.89195 A6 1.90701 0.00000 0.00006 -0.00003 0.00003 1.90704 A7 1.85354 0.00000 0.00011 -0.00007 0.00005 1.85359 A8 1.92299 0.00001 -0.00041 0.00027 -0.00014 1.92284 A9 1.92309 0.00000 0.00002 -0.00004 -0.00002 1.92307 A10 1.93869 -0.00001 -0.00018 0.00016 -0.00003 1.93866 A11 1.93840 0.00000 0.00042 -0.00023 0.00019 1.93859 A12 1.88749 0.00000 0.00004 -0.00008 -0.00004 1.88744 A13 1.93495 -0.00001 0.00046 -0.00042 0.00003 1.93499 D1 1.03373 0.00001 0.00034 0.00131 0.00165 1.03537 D2 3.13482 0.00000 -0.00004 0.00161 0.00156 3.13638 D3 -1.06708 0.00001 -0.00024 0.00165 0.00141 -1.06567 D4 3.13912 0.00000 0.00049 0.00129 0.00178 3.14090 D5 -1.04297 0.00000 0.00010 0.00159 0.00169 -1.04128 D6 1.03832 0.00001 -0.00009 0.00163 0.00154 1.03986 D7 -1.03843 0.00001 0.00041 0.00128 0.00169 -1.03674 D8 1.06266 0.00000 0.00003 0.00157 0.00160 1.06426 D9 -3.13924 0.00001 -0.00017 0.00162 0.00145 -3.13779 D10 3.13195 0.00003 0.00507 0.00301 0.00808 3.14003 D11 1.04106 0.00002 0.00560 0.00264 0.00823 1.04930 D12 -1.06038 0.00003 0.00539 0.00279 0.00818 -1.05219 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006619 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-3.956374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843923 1.404472 0.003608 2 6 0 -1.627493 2.321813 0.059255 3 8 0 -0.479132 1.484288 -0.196524 4 1 0 -2.743752 0.626292 0.748740 5 1 0 -3.755590 1.960545 0.187683 6 1 0 -2.900613 0.938542 -0.971371 7 1 0 -1.714219 3.104076 -0.687963 8 1 0 0.335809 2.002717 -0.178086 9 1 0 -1.557723 2.792436 1.034657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524570 0.000000 3 O 2.374587 1.444163 0.000000 4 H 1.082045 2.143879 2.599651 0.000000 5 H 1.083622 2.162361 3.333109 1.766022 0.000000 6 H 1.082075 2.143936 2.600346 1.755246 1.766035 7 H 2.154798 1.085261 2.095392 3.043594 2.498322 8 H 3.240618 2.003175 0.966042 3.498178 4.107932 9 H 2.154952 1.085248 2.095332 2.486080 2.498004 6 7 8 9 6 H 0.000000 7 H 2.485435 0.000000 8 H 3.498027 2.382348 0.000000 9 H 3.043751 1.757563 2.383247 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219651 -0.233483 0.000057 2 6 0 -0.075921 0.570139 -0.000071 3 8 0 -1.149372 -0.395939 -0.000164 4 1 0 1.252287 -0.866082 -0.877197 5 1 0 2.081457 0.423424 -0.000565 6 1 0 1.252802 -0.865083 0.878049 7 1 0 -0.122460 1.205192 0.878754 8 1 0 -2.008993 0.044841 0.001166 9 1 0 -0.122495 1.205286 -0.878810 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8097665 9.2943673 7.9172665 Standard basis: 3-21G (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A symmetry. There are 39 symmetry adapted basis functions of A symmetry. 39 basis functions, 63 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5966842294 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.61D-02 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "d-ethanol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000003 -0.000023 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=1141176. 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(RHF) = -153.222680881 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008916 -0.000000618 -0.000005117 2 6 -0.000106758 0.000068167 0.000004404 3 8 0.000059156 -0.000066660 -0.000030810 4 1 -0.000001665 -0.000002169 0.000010713 5 1 -0.000003607 -0.000006078 -0.000002021 6 1 0.000002056 0.000006799 0.000010645 7 1 0.000020420 -0.000003179 0.000000944 8 1 0.000016031 0.000013491 0.000008744 9 1 0.000005450 -0.000009753 0.000002498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106758 RMS 0.000031315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094530 RMS 0.000018381 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -4.46D-07 DEPred=-3.96D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.49D-02 DXMaxT set to 2.00D+00 ITU= 0 0 1 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00253 0.00344 0.05574 0.05711 0.05780 Eigenvalues --- 0.06558 0.12286 0.13914 0.15858 0.16435 Eigenvalues --- 0.16919 0.19248 0.21136 0.32696 0.37229 Eigenvalues --- 0.37240 0.37271 0.38334 0.39792 0.42928 Eigenvalues --- 0.55156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.99955629D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34558 -0.67110 0.29622 0.03003 -0.00072 Iteration 1 RMS(Cart)= 0.00036485 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88102 0.00000 0.00001 -0.00006 -0.00005 2.88097 R2 2.04477 0.00001 0.00001 0.00001 0.00002 2.04479 R3 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04775 R4 2.04483 -0.00001 -0.00001 -0.00002 -0.00003 2.04479 R5 2.72907 0.00009 0.00006 0.00020 0.00026 2.72933 R6 2.05085 0.00000 -0.00001 -0.00001 -0.00002 2.05082 R7 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R8 1.82555 0.00002 0.00000 0.00004 0.00004 1.82560 A1 1.91105 0.00000 0.00005 -0.00002 0.00002 1.91108 A2 1.93510 0.00001 0.00003 0.00004 0.00007 1.93517 A3 1.91110 0.00000 -0.00007 0.00001 -0.00006 1.91105 A4 1.90706 0.00000 -0.00002 -0.00001 -0.00003 1.90703 A5 1.89195 0.00000 0.00001 0.00000 0.00002 1.89196 A6 1.90704 0.00000 0.00000 -0.00003 -0.00002 1.90702 A7 1.85359 0.00000 -0.00002 0.00000 -0.00002 1.85357 A8 1.92284 0.00002 0.00008 0.00011 0.00019 1.92303 A9 1.92307 -0.00001 -0.00002 0.00000 -0.00001 1.92306 A10 1.93866 -0.00001 0.00004 -0.00022 -0.00018 1.93848 A11 1.93859 0.00000 -0.00007 0.00003 -0.00004 1.93855 A12 1.88744 0.00000 0.00000 0.00008 0.00007 1.88751 A13 1.93499 -0.00001 -0.00012 0.00009 -0.00003 1.93495 D1 1.03537 0.00000 0.00067 -0.00001 0.00066 1.03603 D2 3.13638 0.00000 0.00074 -0.00021 0.00053 3.13691 D3 -1.06567 0.00001 0.00078 -0.00005 0.00073 -1.06494 D4 3.14090 0.00000 0.00069 -0.00001 0.00068 3.14158 D5 -1.04128 0.00000 0.00076 -0.00021 0.00056 -1.04072 D6 1.03986 0.00001 0.00079 -0.00004 0.00075 1.04061 D7 -1.03674 0.00000 0.00067 -0.00001 0.00066 -1.03608 D8 1.06426 0.00000 0.00074 -0.00021 0.00053 1.06480 D9 -3.13779 0.00001 0.00077 -0.00004 0.00073 -3.13706 D10 3.14003 0.00001 0.00118 0.00029 0.00148 3.14150 D11 1.04930 -0.00001 0.00108 0.00028 0.00136 1.05066 D12 -1.05219 0.00000 0.00111 0.00031 0.00142 -1.05077 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-2.868817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,4) 1.082 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0821 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4442 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0853 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,8) 0.966 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4954 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.8731 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4981 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2663 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.4006 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.2653 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.203 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.1709 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.1839 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.0771 -DE/DX = 0.0 ! ! A11 A(3,2,9) 111.073 -DE/DX = 0.0 ! ! A12 A(7,2,9) 108.1425 -DE/DX = 0.0 ! ! A13 A(2,3,8) 110.8666 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.3225 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 179.7013 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -61.0585 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 179.9605 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) -59.6607 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 59.5794 -DE/DX = 0.0 ! ! D7 D(6,1,2,3) -59.401 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) 60.9778 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) -179.782 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9102 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 60.1202 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) -60.2863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843923 1.404472 0.003608 2 6 0 -1.627493 2.321813 0.059255 3 8 0 -0.479132 1.484288 -0.196524 4 1 0 -2.743752 0.626292 0.748740 5 1 0 -3.755590 1.960545 0.187683 6 1 0 -2.900613 0.938542 -0.971371 7 1 0 -1.714219 3.104076 -0.687963 8 1 0 0.335809 2.002717 -0.178086 9 1 0 -1.557723 2.792436 1.034657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524570 0.000000 3 O 2.374587 1.444163 0.000000 4 H 1.082045 2.143879 2.599651 0.000000 5 H 1.083622 2.162361 3.333109 1.766022 0.000000 6 H 1.082075 2.143936 2.600346 1.755246 1.766035 7 H 2.154798 1.085261 2.095392 3.043594 2.498322 8 H 3.240618 2.003175 0.966042 3.498178 4.107932 9 H 2.154952 1.085248 2.095332 2.486080 2.498004 6 7 8 9 6 H 0.000000 7 H 2.485435 0.000000 8 H 3.498027 2.382348 0.000000 9 H 3.043751 1.757563 2.383247 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219651 -0.233483 0.000057 2 6 0 -0.075921 0.570139 -0.000071 3 8 0 -1.149372 -0.395939 -0.000164 4 1 0 1.252287 -0.866082 -0.877197 5 1 0 2.081457 0.423424 -0.000565 6 1 0 1.252802 -0.865083 0.878049 7 1 0 -0.122460 1.205192 0.878754 8 1 0 -2.008993 0.044841 0.001166 9 1 0 -0.122495 1.205286 -0.878810 --------------------------------------------------------------------- Rotational constants (GHZ): 29.8097665 9.2943673 7.9172665 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.43278 -11.21681 -11.15051 -1.33482 -1.01249 Alpha occ. eigenvalues -- -0.83638 -0.67934 -0.64366 -0.55126 -0.52613 Alpha occ. eigenvalues -- -0.51912 -0.46975 -0.42846 Alpha virt. eigenvalues -- 0.26353 0.30194 0.33619 0.34539 0.36240 Alpha virt. eigenvalues -- 0.38244 0.41525 0.44943 0.92330 0.96549 Alpha virt. eigenvalues -- 0.97401 1.02908 1.07211 1.12985 1.27208 Alpha virt. eigenvalues -- 1.31854 1.33440 1.37316 1.37770 1.42601 Alpha virt. eigenvalues -- 1.89262 1.93118 2.00532 2.16263 2.34321 Alpha virt. eigenvalues -- 3.37492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394307 0.242374 -0.048939 0.374186 0.359469 0.374196 2 C 0.242374 5.072529 0.227376 -0.043626 -0.042458 -0.043619 3 O -0.048939 0.227376 8.298119 0.002325 0.001557 0.002326 4 H 0.374186 -0.043626 0.002325 0.494573 -0.023111 -0.025253 5 H 0.359469 -0.042458 0.001557 -0.023111 0.535593 -0.023114 6 H 0.374196 -0.043619 0.002326 -0.025253 -0.023114 0.494637 7 H -0.050356 0.361500 -0.034299 0.003803 0.000815 -0.003977 8 H 0.005306 -0.043022 0.265255 -0.000096 -0.000143 -0.000096 9 H -0.050372 0.361525 -0.034317 -0.003968 0.000818 0.003800 7 8 9 1 C -0.050356 0.005306 -0.050372 2 C 0.361500 -0.043022 0.361525 3 O -0.034299 0.265255 -0.034317 4 H 0.003803 -0.000096 -0.003968 5 H 0.000815 -0.000143 0.000818 6 H -0.003977 -0.000096 0.003800 7 H 0.587929 -0.002063 -0.046697 8 H -0.002063 0.404314 -0.002039 9 H -0.046697 -0.002039 0.587867 Mulliken charges: 1 1 C -0.600172 2 C -0.092579 3 O -0.679402 4 H 0.221167 5 H 0.190575 6 H 0.221100 7 H 0.183344 8 H 0.372584 9 H 0.183382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032671 2 C 0.274147 3 O -0.306818 Electronic spatial extent (au): = 193.5418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2033 Y= 1.9257 Z= 0.0028 Tot= 1.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7109 YY= -20.5880 ZZ= -20.0089 XY= -2.1446 XZ= -0.0058 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3917 YY= -1.4854 ZZ= -0.9063 XY= -2.1446 XZ= -0.0058 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3941 YYY= -0.7605 ZZZ= 0.0019 XYY= -0.7999 XXY= 2.4597 XXZ= 0.0110 XZZ= -1.7776 YZZ= -0.6066 YYZ= -0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.2214 YYYY= -55.7911 ZZZZ= -30.5107 XXXY= 0.2469 XXXZ= -0.0248 YYYX= 1.1117 YYYZ= 0.0015 ZZZX= -0.0007 ZZZY= -0.0006 XXYY= -35.3968 XXZZ= -31.5084 YYZZ= -13.0600 XXYZ= -0.0011 YYXZ= -0.0018 ZZXY= -0.6258 N-N= 8.159668422939D+01 E-N=-5.229132908249D+02 KE= 1.528775824855D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C2H6O1\FREDZIEGLER\11-Apr-2017\0\\ # opt hf/3-21g geom=connectivity\\deuterioethanol\\0,1\C,-2.8439234495 ,1.4044716879,0.0036075163\C,-1.6274933255,2.3218129752,0.0592549888\O ,-0.4791316548,1.4842876169,-0.1965238257\H,-2.7437521527,0.6262920549 ,0.7487404836\H,-3.7555898992,1.9605452559,0.1876831828\H,-2.900613092 5,0.9385424516,-0.9713708467\H,-1.7142194192,3.1040760297,-0.687962617 1\H,0.3358088198,2.0027166215,-0.1780856877\H,-1.5577232964,2.79243607 64,1.0346568172\\Version=EM64M-G09RevD.01\State=1-A\HF=-153.2226809\RM SD=5.583e-09\RMSF=3.131e-05\Dipole=0.0140598,0.7499531,0.1333351\Quadr upole=1.464222,-0.7465673,-0.7176547,1.8173964,0.1303473,-0.1786355\PG =C01 [X(C2H6O1)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 11 15:26:44 2017.