Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = d:\study\G09W\l1.exe PID= 59804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Apr-2015 ****************************************** %chk=C:\gtest\ethanol.chk ------------------ # b3lyp/6-31G* opt ------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24992 -0.22165 0. H 1.31007 -0.83509 0.87463 H 2.06023 0.47712 0. H 1.31007 -0.83509 -0.87463 C -0.08703 0.54265 0. H -0.14633 1.15756 -0.87365 H -0.14633 1.15756 0.87365 O -1.16997 -0.39124 0. H -2.00363 0.0848 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.43 estimate D2E/DX2 ! ! R8 R(8,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3805 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6526 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4711 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3805 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4711 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4711 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4711 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4713 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4713 estimate D2E/DX2 ! ! A13 A(5,8,9) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -59.8889 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -179.8889 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 60.1111 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 180.0 estimate D2E/DX2 ! ! D11 D(6,5,8,9) -60.0001 estimate D2E/DX2 ! ! D12 D(7,5,8,9) 60.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249922 -0.221655 0.000000 2 1 0 1.310067 -0.835095 0.874629 3 1 0 2.060234 0.477124 0.000000 4 1 0 1.310067 -0.835095 -0.874629 5 6 0 -0.087029 0.542650 0.000000 6 1 0 -0.146332 1.157561 -0.873653 7 1 0 -0.146332 1.157561 0.873653 8 8 0 -1.169969 -0.391235 0.000000 9 1 0 -2.003632 0.084796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070001 0.000000 3 H 1.069998 1.746323 0.000000 4 H 1.070001 1.749258 1.746323 0.000000 5 C 1.540000 2.148262 2.148262 2.148262 0.000000 6 H 2.148262 3.024609 2.468845 2.468152 1.070001 7 H 2.148262 2.468152 2.468845 3.024609 1.070001 8 O 2.425826 2.666939 3.344885 2.666939 1.430000 9 H 3.267955 3.548489 4.082760 3.548489 1.970533 6 7 8 9 6 H 0.000000 7 H 1.747305 0.000000 8 O 2.051797 2.051797 0.000000 9 H 2.315958 2.315958 0.960000 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198908 -0.417068 0.000000 2 1 0 1.161061 -1.032286 0.874629 3 1 0 2.109733 0.144442 0.000000 4 1 0 1.161061 -1.032286 -0.874629 5 6 0 0.000000 0.549483 0.000000 6 1 0 0.038911 1.166020 -0.873653 7 1 0 0.038911 1.166020 0.873653 8 8 0 -1.217272 -0.200950 0.000000 9 1 0 -1.964946 0.401200 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 36.3593452 9.0922053 7.9810315 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6936687422 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 41 16 NBsUse= 57 1.00D-06 NBFU= 41 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=2341160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.030563375 A.U. after 12 cycles Convg = 0.3082D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13171 -10.22169 -10.16570 -1.00497 -0.74527 Alpha occ. eigenvalues -- -0.61340 -0.50835 -0.46504 -0.39313 -0.38298 Alpha occ. eigenvalues -- -0.36892 -0.31831 -0.25982 Alpha virt. eigenvalues -- 0.08028 0.12345 0.16915 0.17016 0.18187 Alpha virt. eigenvalues -- 0.20322 0.21512 0.23147 0.53026 0.55205 Alpha virt. eigenvalues -- 0.56217 0.57281 0.66327 0.67935 0.81928 Alpha virt. eigenvalues -- 0.87644 0.89427 0.91648 0.92824 0.95446 Alpha virt. eigenvalues -- 1.00646 1.02001 1.03448 1.16676 1.36947 Alpha virt. eigenvalues -- 1.44469 1.48143 1.66432 1.75436 1.77223 Alpha virt. eigenvalues -- 1.94367 1.94470 2.05310 2.19988 2.23812 Alpha virt. eigenvalues -- 2.34206 2.37332 2.40924 2.51197 2.61677 Alpha virt. eigenvalues -- 2.83543 3.72245 4.18285 4.40713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075814 0.377372 0.364141 0.377372 0.386264 -0.043008 2 H 0.377372 0.550295 -0.028473 -0.031034 -0.030935 0.006352 3 H 0.364141 -0.028473 0.573512 -0.028473 -0.027719 0.000078 4 H 0.377372 -0.031034 -0.028473 0.550295 -0.030935 -0.007537 5 C 0.386264 -0.030935 -0.027719 -0.030935 4.752990 0.371904 6 H -0.043008 0.006352 0.000078 -0.007537 0.371904 0.653027 7 H -0.043008 -0.007537 0.000078 0.006352 0.371904 -0.059243 8 O -0.051518 0.002744 0.002838 0.002744 0.256853 -0.041625 9 H 0.006569 -0.000118 -0.000298 -0.000118 -0.021705 -0.003859 7 8 9 1 C -0.043008 -0.051518 0.006569 2 H -0.007537 0.002744 -0.000118 3 H 0.000078 0.002838 -0.000298 4 H 0.006352 0.002744 -0.000118 5 C 0.371904 0.256853 -0.021705 6 H -0.059243 -0.041625 -0.003859 7 H 0.653027 -0.041625 -0.003859 8 O -0.041625 8.262544 0.233041 9 H -0.003859 0.233041 0.400538 Mulliken atomic charges: 1 1 C -0.449999 2 H 0.161334 3 H 0.144319 4 H 0.161334 5 C -0.028620 6 H 0.123910 7 H 0.123910 8 O -0.625996 9 H 0.389807 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016988 5 C 0.219200 8 O -0.236188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 194.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0554 Y= 1.5946 Z= 0.0000 Tot= 1.5956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2452 YY= -19.6201 ZZ= -19.7305 XY= -2.4229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6201 YY= -0.7549 ZZ= -0.8652 XY= -2.4229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1704 YYY= -0.1224 ZZZ= 0.0000 XYY= -2.0574 XXY= 4.5984 XXZ= 0.0000 XZZ= -1.3400 YZZ= -0.1853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.8589 YYYY= -57.7053 ZZZZ= -31.2042 XXXY= 4.1704 XXXZ= 0.0000 YYYX= 8.8256 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6702 XXZZ= -32.0845 YYZZ= -13.6276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2634 N-N= 8.169366874223D+01 E-N=-5.254357838717D+02 KE= 1.537803930907D+02 Symmetry A' KE= 1.450769503602D+02 Symmetry A" KE= 8.703442730510D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028042150 0.011737648 0.000000000 2 1 0.002310975 -0.010937573 0.013088409 3 1 0.013865783 0.010956015 0.000000000 4 1 0.002310975 -0.010937573 -0.013088409 5 6 0.002167995 -0.025341902 0.000000000 6 1 0.000540353 0.014776192 -0.015585545 7 1 0.000540353 0.014776192 0.015585545 8 8 0.011512544 -0.012031673 0.000000000 9 1 -0.005206829 0.007002674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028042150 RMS 0.011788913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021187794 RMS 0.008063835 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01295 0.05139 0.05713 0.05726 Eigenvalues --- 0.05816 0.11239 0.13704 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22071 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40989 Eigenvalues --- 0.55473 RFO step: Lambda=-6.21392699D-03 EMin= 2.36824079D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02855811 RMS(Int)= 0.00038578 Iteration 2 RMS(Cart)= 0.00029133 RMS(Int)= 0.00013239 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013239 ClnCor: largest displacement from symmetrization is 9.05D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01710 0.00000 0.04518 0.04518 2.06719 R2 2.02200 0.01765 0.00000 0.04664 0.04664 2.06864 R3 2.02201 0.01710 0.00000 0.04518 0.04518 2.06719 R4 2.91018 -0.00870 0.00000 -0.02985 -0.02985 2.88033 R5 2.02201 0.02119 0.00000 0.05598 0.05598 2.07798 R6 2.02201 0.02119 0.00000 0.05598 0.05598 2.07798 R7 2.70231 -0.00150 0.00000 -0.00360 -0.00360 2.69871 R8 1.81414 0.00800 0.00000 0.01426 0.01426 1.82839 A1 1.90905 -0.00111 0.00000 -0.00577 -0.00580 1.90325 A2 1.91380 -0.00227 0.00000 -0.01547 -0.01552 1.89828 A3 1.91063 0.00203 0.00000 0.01173 0.01169 1.92232 A4 1.90905 -0.00111 0.00000 -0.00577 -0.00580 1.90325 A5 1.91063 0.00043 0.00000 0.00353 0.00350 1.91413 A6 1.91063 0.00203 0.00000 0.01173 0.01169 1.92232 A7 1.91063 0.00166 0.00000 0.00199 0.00219 1.91282 A8 1.91063 0.00166 0.00000 0.00199 0.00219 1.91282 A9 1.91063 -0.00979 0.00000 -0.04021 -0.04006 1.87057 A10 1.91063 -0.00254 0.00000 -0.02002 -0.02029 1.89035 A11 1.91063 0.00451 0.00000 0.02812 0.02799 1.93862 A12 1.91063 0.00451 0.00000 0.02812 0.02799 1.93862 A13 1.91114 -0.00636 0.00000 -0.03826 -0.03826 1.87288 D1 3.13965 -0.00040 0.00000 -0.00877 -0.00881 3.13085 D2 1.04526 0.00068 0.00000 0.01331 0.01333 1.05859 D3 -1.04914 0.00014 0.00000 0.00227 0.00226 -1.04688 D4 1.04720 -0.00054 0.00000 -0.01104 -0.01107 1.03613 D5 -1.04720 0.00054 0.00000 0.01104 0.01107 -1.03613 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.04526 -0.00068 0.00000 -0.01331 -0.01333 -1.05859 D8 -3.13965 0.00040 0.00000 0.00877 0.00881 -3.13085 D9 1.04914 -0.00014 0.00000 -0.00227 -0.00226 1.04688 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.00120 0.00000 -0.00496 -0.00538 -1.05258 D12 1.04720 0.00120 0.00000 0.00496 0.00538 1.05258 Item Value Threshold Converged? Maximum Force 0.021188 0.000450 NO RMS Force 0.008064 0.000300 NO Maximum Displacement 0.061030 0.001800 NO RMS Displacement 0.028516 0.001200 NO Predicted change in Energy=-3.170847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226228 -0.219400 0.000000 2 1 0 1.292943 -0.852968 0.889256 3 1 0 2.063639 0.485625 0.000000 4 1 0 1.292943 -0.852968 -0.889256 5 6 0 -0.090647 0.548088 0.000000 6 1 0 -0.143493 1.189857 -0.891352 7 1 0 -0.143493 1.189857 0.891352 8 8 0 -1.142034 -0.418371 0.000000 9 1 0 -1.979089 0.066894 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093908 0.000000 3 H 1.094677 1.782297 0.000000 4 H 1.093908 1.778512 1.782297 0.000000 5 C 1.524204 2.160568 2.155191 2.160568 0.000000 6 H 2.157927 3.067091 2.482314 2.497296 1.099622 7 H 2.157927 2.497296 2.482314 3.067091 1.099622 8 O 2.376606 2.628452 3.330698 2.628452 1.428096 9 H 3.218077 3.513276 4.064355 3.513276 1.948784 6 7 8 9 6 H 0.000000 7 H 1.782704 0.000000 8 O 2.092365 2.092365 0.000000 9 H 2.329155 2.329155 0.967545 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171620 -0.413386 0.000000 2 1 0 1.132509 -1.049255 0.889256 3 1 0 2.114208 0.143251 0.000000 4 1 0 1.132509 -1.049255 -0.889256 5 6 0 0.000000 0.561552 0.000000 6 1 0 0.054146 1.203213 -0.891352 7 1 0 0.054146 1.203213 0.891352 8 8 0 -1.196898 -0.217481 0.000000 9 1 0 -1.942050 0.399684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6565492 9.3852480 8.1460226 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6072266671 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 41 16 NBsUse= 57 1.00D-06 NBFU= 41 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2341160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033689181 A.U. after 11 cycles Convg = 0.3185D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002864535 0.004005784 0.000000000 2 1 0.000570965 -0.000547594 0.000034464 3 1 0.001754096 -0.000846254 0.000000000 4 1 0.000570965 -0.000547594 -0.000034464 5 6 0.002356848 -0.007921359 0.000000000 6 1 -0.000740917 0.001819411 -0.000379609 7 1 -0.000740917 0.001819411 0.000379609 8 8 0.001211271 0.002262288 0.000000000 9 1 -0.002117775 -0.000044093 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921359 RMS 0.002078820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002417890 RMS 0.001045939 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= -3.13D-03 DEPred=-3.17D-03 R= 9.86D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2537D-01 Trust test= 9.86D-01 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01295 0.05335 0.05591 0.05644 Eigenvalues --- 0.05807 0.11038 0.13540 0.15610 0.16000 Eigenvalues --- 0.16000 0.16444 0.23019 0.28297 0.35820 Eigenvalues --- 0.37230 0.37230 0.37230 0.37473 0.41031 Eigenvalues --- 0.55168 RFO step: Lambda=-2.24912989D-04 EMin= 2.36824079D-03 Quartic linear search produced a step of 0.02483. Iteration 1 RMS(Cart)= 0.00751943 RMS(Int)= 0.00005232 Iteration 2 RMS(Cart)= 0.00005668 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003232 ClnCor: largest displacement from symmetrization is 1.23D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06719 0.00038 0.00112 0.00161 0.00273 2.06991 R2 2.06864 0.00079 0.00116 0.00276 0.00391 2.07255 R3 2.06719 0.00038 0.00112 0.00161 0.00273 2.06991 R4 2.88033 -0.00101 -0.00074 -0.00400 -0.00474 2.87559 R5 2.07798 0.00141 0.00139 0.00455 0.00594 2.08393 R6 2.07798 0.00141 0.00139 0.00455 0.00594 2.08393 R7 2.69871 -0.00084 -0.00009 -0.00214 -0.00223 2.69648 R8 1.82839 0.00181 0.00035 0.00352 0.00388 1.83227 A1 1.90325 -0.00124 -0.00014 -0.00630 -0.00650 1.89675 A2 1.89828 -0.00076 -0.00039 -0.00849 -0.00887 1.88941 A3 1.92232 0.00038 0.00029 0.00172 0.00199 1.92430 A4 1.90325 -0.00124 -0.00014 -0.00630 -0.00650 1.89675 A5 1.91413 0.00242 0.00009 0.01727 0.01730 1.93143 A6 1.92232 0.00038 0.00029 0.00172 0.00199 1.92430 A7 1.91282 0.00031 0.00005 0.00487 0.00491 1.91773 A8 1.91282 0.00031 0.00005 0.00487 0.00491 1.91773 A9 1.87057 0.00230 -0.00099 0.01346 0.01241 1.88299 A10 1.89035 -0.00091 -0.00050 -0.01592 -0.01645 1.87390 A11 1.93862 -0.00097 0.00069 -0.00334 -0.00273 1.93590 A12 1.93862 -0.00097 0.00069 -0.00334 -0.00273 1.93590 A13 1.87288 0.00200 -0.00095 0.01229 0.01134 1.88421 D1 3.13085 -0.00014 -0.00022 -0.00262 -0.00284 3.12800 D2 1.05859 0.00060 0.00033 0.01096 0.01133 1.06992 D3 -1.04688 0.00023 0.00006 0.00417 0.00424 -1.04263 D4 1.03613 -0.00037 -0.00027 -0.00679 -0.00709 1.02904 D5 -1.03613 0.00037 0.00027 0.00679 0.00709 -1.02904 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.05859 -0.00060 -0.00033 -0.01096 -0.01133 -1.06992 D8 -3.13085 0.00014 0.00022 0.00262 0.00284 -3.12800 D9 1.04688 -0.00023 -0.00006 -0.00417 -0.00424 1.04263 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.05258 0.00124 -0.00013 0.01234 0.01217 -1.04041 D12 1.05258 -0.00124 0.00013 -0.01234 -0.01217 1.04041 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.022729 0.001800 NO RMS Displacement 0.007496 0.001200 NO Predicted change in Energy=-1.141572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228352 -0.216236 0.000000 2 1 0 1.298680 -0.854227 0.887590 3 1 0 2.075667 0.480122 0.000000 4 1 0 1.298680 -0.854227 -0.887590 5 6 0 -0.090504 0.542828 0.000000 6 1 0 -0.148736 1.193339 -0.888561 7 1 0 -0.148736 1.193339 0.888561 8 8 0 -1.147732 -0.415479 0.000000 9 1 0 -1.988673 0.067153 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095351 0.000000 3 H 1.096749 1.781014 0.000000 4 H 1.095351 1.775180 1.781014 0.000000 5 C 1.521696 2.160882 2.167079 2.160882 0.000000 6 H 2.161669 3.072825 2.499238 2.507497 1.102768 7 H 2.161669 2.507497 2.499238 3.072825 1.102768 8 O 2.384423 2.639175 3.345505 2.639175 1.426914 9 H 3.229482 3.527527 4.085267 3.527527 1.956863 6 7 8 9 6 H 0.000000 7 H 1.777123 0.000000 8 O 2.091848 2.091848 0.000000 9 H 2.333067 2.333067 0.969595 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175474 -0.410555 0.000000 2 1 0 1.139530 -1.051403 0.887590 3 1 0 2.126108 0.136393 0.000000 4 1 0 1.139530 -1.051403 -0.887590 5 6 0 0.000000 0.555790 0.000000 6 1 0 0.049941 1.206989 -0.888561 7 1 0 0.049941 1.206989 0.888561 8 8 0 -1.200905 -0.214866 0.000000 9 1 0 -1.950648 0.399952 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9473916 9.3213668 8.1094714 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5211540653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 41 16 NBsUse= 57 1.00D-06 NBFU= 41 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2341160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.033796623 A.U. after 10 cycles Convg = 0.2462D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957292 0.000400189 0.000000000 2 1 0.000170266 0.000096881 -0.000296721 3 1 -0.000615445 -0.000440818 0.000000000 4 1 0.000170266 0.000096881 0.000296721 5 6 -0.000286174 -0.000735485 0.000000000 6 1 0.000057546 0.000064847 0.000286272 7 1 0.000057546 0.000064847 -0.000286272 8 8 0.000766987 0.000478360 0.000000000 9 1 0.000636301 -0.000025705 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957292 RMS 0.000381367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001349181 RMS 0.000413644 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-1.14D-04 R= 9.41D-01 SS= 1.41D+00 RLast= 4.40D-02 DXNew= 7.1539D-01 1.3198D-01 Trust test= 9.41D-01 RLast= 4.40D-02 DXMaxT set to 4.25D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01295 0.05211 0.05441 0.05516 Eigenvalues --- 0.05630 0.10806 0.13614 0.14585 0.16000 Eigenvalues --- 0.16007 0.17088 0.24627 0.28410 0.36114 Eigenvalues --- 0.37230 0.37230 0.37371 0.37863 0.42498 Eigenvalues --- 0.56381 RFO step: Lambda=-1.67972656D-05 EMin= 2.36824079D-03 Quartic linear search produced a step of -0.05265. Iteration 1 RMS(Cart)= 0.00204588 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 2.50D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06991 -0.00028 -0.00014 -0.00037 -0.00052 2.06940 R2 2.07255 -0.00076 -0.00021 -0.00143 -0.00164 2.07092 R3 2.06991 -0.00028 -0.00014 -0.00037 -0.00052 2.06940 R4 2.87559 -0.00114 0.00025 -0.00443 -0.00418 2.87141 R5 2.08393 -0.00019 -0.00031 0.00027 -0.00004 2.08389 R6 2.08393 -0.00019 -0.00031 0.00027 -0.00004 2.08389 R7 2.69648 -0.00135 0.00012 -0.00343 -0.00331 2.69317 R8 1.83227 -0.00056 -0.00020 -0.00046 -0.00066 1.83161 A1 1.89675 -0.00008 0.00034 -0.00157 -0.00123 1.89552 A2 1.88941 -0.00023 0.00047 -0.00200 -0.00154 1.88787 A3 1.92430 0.00028 -0.00010 0.00203 0.00192 1.92623 A4 1.89675 -0.00008 0.00034 -0.00157 -0.00123 1.89552 A5 1.93143 -0.00018 -0.00091 0.00093 0.00002 1.93145 A6 1.92430 0.00028 -0.00010 0.00203 0.00192 1.92623 A7 1.91773 0.00019 -0.00026 0.00130 0.00105 1.91878 A8 1.91773 0.00019 -0.00026 0.00130 0.00105 1.91878 A9 1.88299 -0.00073 -0.00065 -0.00139 -0.00204 1.88095 A10 1.87390 -0.00021 0.00087 -0.00365 -0.00278 1.87112 A11 1.93590 0.00029 0.00014 0.00126 0.00141 1.93730 A12 1.93590 0.00029 0.00014 0.00126 0.00141 1.93730 A13 1.88421 -0.00055 -0.00060 -0.00179 -0.00239 1.88182 D1 3.12800 -0.00005 0.00015 -0.00149 -0.00134 3.12666 D2 1.06992 -0.00002 -0.00060 0.00140 0.00081 1.07072 D3 -1.04263 -0.00003 -0.00022 -0.00004 -0.00027 -1.04290 D4 1.02904 -0.00002 0.00037 -0.00145 -0.00107 1.02797 D5 -1.02904 0.00002 -0.00037 0.00145 0.00107 -1.02797 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.06992 0.00002 0.00060 -0.00140 -0.00081 -1.07072 D8 -3.12800 0.00005 -0.00015 0.00149 0.00134 -3.12666 D9 1.04263 0.00003 0.00022 0.00004 0.00027 1.04290 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04041 -0.00006 -0.00064 0.00147 0.00083 -1.03958 D12 1.04041 0.00006 0.00064 -0.00147 -0.00083 1.03958 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.006666 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-8.737929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226089 -0.216045 0.000000 2 1 0 1.298086 -0.854374 0.886875 3 1 0 2.073105 0.479313 0.000000 4 1 0 1.298086 -0.854374 -0.886875 5 6 0 -0.090459 0.542593 0.000000 6 1 0 -0.148920 1.194312 -0.887635 7 1 0 -0.148920 1.194312 0.887635 8 8 0 -1.144924 -0.416152 0.000000 9 1 0 -1.985146 0.067027 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095078 0.000000 3 H 1.095883 1.779304 0.000000 4 H 1.095078 1.773750 1.779304 0.000000 5 C 1.519483 2.160120 2.164489 2.160120 0.000000 6 H 2.160475 3.072430 2.497301 2.508175 1.102747 7 H 2.160475 2.508175 2.497301 3.072430 1.102747 8 O 2.379443 2.635695 3.340295 2.635695 1.425163 9 H 3.223687 3.523512 4.079139 3.523512 1.953459 6 7 8 9 6 H 0.000000 7 H 1.775269 0.000000 8 O 2.091295 2.091295 0.000000 9 H 2.330320 2.330320 0.969244 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172768 -0.410358 0.000000 2 1 0 1.138081 -1.051798 0.886875 3 1 0 2.123225 0.135160 0.000000 4 1 0 1.138081 -1.051798 -0.886875 5 6 0 0.000000 0.555791 0.000000 6 1 0 0.050252 1.208194 -0.887635 7 1 0 0.050252 1.208194 0.887635 8 8 0 -1.198653 -0.215131 0.000000 9 1 0 -1.947276 0.400496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9422572 9.3560629 8.1339025 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6077278614 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 41 16 NBsUse= 57 1.00D-06 NBFU= 41 16 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=2341160. SCF Done: E(RB3LYP) = -155.033805119 A.U. after 7 cycles Convg = 0.6278D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193333 0.000010416 0.000000000 2 1 -0.000000485 0.000050472 -0.000056002 3 1 -0.000096939 -0.000068794 0.000000000 4 1 -0.000000485 0.000050472 0.000056002 5 6 -0.000179605 -0.000046981 0.000000000 6 1 0.000058332 -0.000037306 0.000058398 7 1 0.000058332 -0.000037306 -0.000058398 8 8 -0.000128107 0.000244047 0.000000000 9 1 0.000095624 -0.000165021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244047 RMS 0.000091531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165235 RMS 0.000060035 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.50D-06 DEPred=-8.74D-06 R= 9.72D-01 SS= 1.41D+00 RLast= 8.79D-03 DXNew= 7.1539D-01 2.6384D-02 Trust test= 9.72D-01 RLast= 8.79D-03 DXMaxT set to 4.25D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01295 0.05215 0.05259 0.05508 Eigenvalues --- 0.05592 0.11294 0.13608 0.14589 0.16000 Eigenvalues --- 0.16026 0.17225 0.24598 0.30578 0.35896 Eigenvalues --- 0.37043 0.37230 0.37230 0.37378 0.41022 Eigenvalues --- 0.55516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.30840107D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97742 0.02258 Iteration 1 RMS(Cart)= 0.00036825 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.43D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06940 -0.00007 0.00001 -0.00022 -0.00021 2.06919 R2 2.07092 -0.00012 0.00004 -0.00040 -0.00036 2.07056 R3 2.06940 -0.00007 0.00001 -0.00022 -0.00021 2.06919 R4 2.87141 0.00006 0.00009 0.00004 0.00013 2.87154 R5 2.08389 -0.00007 0.00000 -0.00020 -0.00020 2.08369 R6 2.08389 -0.00007 0.00000 -0.00020 -0.00020 2.08369 R7 2.69317 -0.00003 0.00007 -0.00022 -0.00015 2.69302 R8 1.83161 -0.00016 0.00001 -0.00033 -0.00032 1.83129 A1 1.89552 0.00000 0.00003 -0.00004 -0.00001 1.89551 A2 1.88787 0.00000 0.00003 0.00004 0.00007 1.88795 A3 1.92623 0.00000 -0.00004 0.00010 0.00005 1.92628 A4 1.89552 0.00000 0.00003 -0.00004 -0.00001 1.89551 A5 1.93145 -0.00001 0.00000 -0.00015 -0.00015 1.93130 A6 1.92623 0.00000 -0.00004 0.00010 0.00005 1.92628 A7 1.91878 -0.00007 -0.00002 -0.00050 -0.00052 1.91826 A8 1.91878 -0.00007 -0.00002 -0.00050 -0.00052 1.91826 A9 1.88095 0.00009 0.00005 0.00032 0.00037 1.88132 A10 1.87112 0.00002 0.00006 -0.00016 -0.00010 1.87102 A11 1.93730 0.00001 -0.00003 0.00040 0.00037 1.93767 A12 1.93730 0.00001 -0.00003 0.00040 0.00037 1.93767 A13 1.88182 0.00017 0.00005 0.00082 0.00088 1.88270 D1 3.12666 -0.00003 0.00003 -0.00048 -0.00045 3.12621 D2 1.07072 0.00002 -0.00002 0.00031 0.00029 1.07101 D3 -1.04290 0.00000 0.00001 -0.00009 -0.00008 -1.04298 D4 1.02797 -0.00003 0.00002 -0.00040 -0.00037 1.02760 D5 -1.02797 0.00003 -0.00002 0.00040 0.00037 -1.02760 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.07072 -0.00002 0.00002 -0.00031 -0.00029 -1.07101 D8 -3.12666 0.00003 -0.00003 0.00048 0.00045 -3.12621 D9 1.04290 0.00000 -0.00001 0.00009 0.00008 1.04298 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03958 -0.00002 -0.00002 -0.00016 -0.00018 -1.03976 D12 1.03958 0.00002 0.00002 0.00016 0.00018 1.03976 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.465233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0959 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0951 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5195 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.1027 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.1027 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.4252 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9692 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 108.6055 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1673 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3648 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6055 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6638 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3648 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.938 -DE/DX = -0.0001 ! ! A8 A(1,5,7) 109.938 -DE/DX = -0.0001 ! ! A9 A(1,5,8) 107.7702 -DE/DX = 0.0001 ! ! A10 A(6,5,7) 107.2071 -DE/DX = 0.0 ! ! A11 A(6,5,8) 110.9991 -DE/DX = 0.0 ! ! A12 A(7,5,8) 110.9991 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.8206 -DE/DX = 0.0002 ! ! D1 D(2,1,5,6) 179.1445 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.3478 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.7538 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.8984 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -58.8984 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -61.3478 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.1445 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 59.7538 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 180.0 -DE/DX = 0.0 ! ! D11 D(6,5,8,9) -59.5636 -DE/DX = 0.0 ! ! D12 D(7,5,8,9) 59.5636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226089 -0.216045 0.000000 2 1 0 1.298086 -0.854374 0.886875 3 1 0 2.073105 0.479313 0.000000 4 1 0 1.298086 -0.854374 -0.886875 5 6 0 -0.090459 0.542593 0.000000 6 1 0 -0.148920 1.194312 -0.887635 7 1 0 -0.148920 1.194312 0.887635 8 8 0 -1.144924 -0.416152 0.000000 9 1 0 -1.985146 0.067027 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095078 0.000000 3 H 1.095883 1.779304 0.000000 4 H 1.095078 1.773750 1.779304 0.000000 5 C 1.519483 2.160120 2.164489 2.160120 0.000000 6 H 2.160475 3.072430 2.497301 2.508175 1.102747 7 H 2.160475 2.508175 2.497301 3.072430 1.102747 8 O 2.379443 2.635695 3.340295 2.635695 1.425163 9 H 3.223687 3.523512 4.079139 3.523512 1.953459 6 7 8 9 6 H 0.000000 7 H 1.775269 0.000000 8 O 2.091295 2.091295 0.000000 9 H 2.330320 2.330320 0.969244 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172768 -0.410358 0.000000 2 1 0 1.138081 -1.051798 0.886875 3 1 0 2.123225 0.135160 0.000000 4 1 0 1.138081 -1.051798 -0.886875 5 6 0 0.000000 0.555791 0.000000 6 1 0 0.050252 1.208194 -0.887635 7 1 0 0.050252 1.208194 0.887635 8 8 0 -1.198653 -0.215131 0.000000 9 1 0 -1.947276 0.400496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9422572 9.3560629 8.1339025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13708 -10.22830 -10.17174 -1.00867 -0.74322 Alpha occ. eigenvalues -- -0.60557 -0.51021 -0.45900 -0.39454 -0.37876 Alpha occ. eigenvalues -- -0.36055 -0.32539 -0.26154 Alpha virt. eigenvalues -- 0.07656 0.11918 0.15732 0.16214 0.17558 Alpha virt. eigenvalues -- 0.19929 0.21377 0.24012 0.52861 0.55876 Alpha virt. eigenvalues -- 0.56201 0.58432 0.67012 0.68400 0.80843 Alpha virt. eigenvalues -- 0.85082 0.87431 0.89543 0.90852 0.93558 Alpha virt. eigenvalues -- 0.99227 1.02275 1.02610 1.16341 1.37605 Alpha virt. eigenvalues -- 1.44690 1.48407 1.65514 1.74624 1.78987 Alpha virt. eigenvalues -- 1.92564 1.94685 2.03688 2.16783 2.22121 Alpha virt. eigenvalues -- 2.32856 2.38270 2.40734 2.49314 2.61428 Alpha virt. eigenvalues -- 2.83969 3.71788 4.17288 4.39860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081650 0.374231 0.360312 0.374231 0.385298 -0.042199 2 H 0.374231 0.557573 -0.027862 -0.031655 -0.031301 0.006074 3 H 0.360312 -0.027862 0.580813 -0.027862 -0.027864 0.000033 4 H 0.374231 -0.031655 -0.027862 0.557573 -0.031301 -0.007432 5 C 0.385298 -0.031301 -0.027864 -0.031301 4.765115 0.366203 6 H -0.042199 0.006074 0.000033 -0.007432 0.366203 0.664046 7 H -0.042199 -0.007432 0.000033 0.006074 0.366203 -0.060819 8 O -0.056927 0.002603 0.003058 0.002603 0.256083 -0.039861 9 H 0.007168 -0.000097 -0.000321 -0.000097 -0.022472 -0.004032 7 8 9 1 C -0.042199 -0.056927 0.007168 2 H -0.007432 0.002603 -0.000097 3 H 0.000033 0.003058 -0.000321 4 H 0.006074 0.002603 -0.000097 5 C 0.366203 0.256083 -0.022472 6 H -0.060819 -0.039861 -0.004032 7 H 0.664046 -0.039861 -0.004032 8 O -0.039861 8.254495 0.230968 9 H -0.004032 0.230968 0.403583 Mulliken atomic charges: 1 1 C -0.441566 2 H 0.157865 3 H 0.139661 4 H 0.157865 5 C -0.025965 6 H 0.117984 7 H 0.117984 8 O -0.613161 9 H 0.389332 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013824 5 C 0.210004 8 O -0.223829 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 193.5636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0173 Y= 1.5633 Z= 0.0000 Tot= 1.5634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3454 YY= -19.7174 ZZ= -19.9405 XY= -2.4094 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6557 YY= -0.7163 ZZ= -0.9394 XY= -2.4094 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1875 YYY= -0.3131 ZZZ= 0.0000 XYY= -2.0537 XXY= 4.3968 XXZ= 0.0000 XZZ= -1.4409 YZZ= -0.2938 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6160 YYYY= -59.9157 ZZZZ= -32.3947 XXXY= 3.8925 XXXZ= 0.0000 YYYX= 8.3693 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5869 XXZZ= -31.8662 YYZZ= -14.1402 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1341 N-N= 8.160772786145D+01 E-N=-5.251242156596D+02 KE= 1.536185195870D+02 Symmetry A' KE= 1.450081992283D+02 Symmetry A" KE= 8.610320358755D+00 1|1|UNPC-X500|FOpt|RB3LYP|6-31G(d)|C2H6O1|SOBEREVA|07-Apr-2015|0||# b3 lyp/6-31G* opt||Title Card Required||0,1|C,1.2260889338,-0.2160445006, 0.|H,1.2980859347,-0.8543738652,0.886875001|H,2.0731049737,0.479313229 2,0.|H,1.2980859347,-0.8543738652,-0.886875001|C,-0.0904590119,0.54259 27397,0.|H,-0.14892024,1.1943116398,-0.8876347474|H,-0.14892024,1.1943 116398,0.8876347474|O,-1.144924477,-0.4161520063,0.|H,-1.9851457478,0. 0670269088,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=-155.0338051|RMS D=6.278e-009|RMSF=9.153e-005|Dipole=-0.1085333,0.6054353,0.|Quadrupole =1.7676331,-1.0691977,-0.6984354,-1.40516,0.,0.|PG=CS [SG(C2H2O1),X(H4 )]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 07 00:54:18 2015.