Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199464/Gau-1664768.inp" -scrdir="/scratch/webmo-1704971/199464/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1664769. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** -------------------------- #N B3LYP/6-31G(d) OPT FREQ -------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C6H5O(-1) Phenoxide ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39096 B2 1.39096 B3 1.3907 B4 1.391 B5 1.3907 B6 1.0948 B7 1.09482 B8 1.0948 B9 1.09476 B10 1.09475 B11 1.09476 A1 119.95946 A2 120.0367 A3 119.97353 A4 120.0367 A5 120.01528 A6 119.98996 A7 120.01528 A8 119.94117 A9 120.02027 A10 119.94117 D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 -180. D7 180. D8 -180. D9 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 estimate D2E/DX2 ! ! R2 R(1,6) 1.3907 estimate D2E/DX2 ! ! R3 R(1,12) 1.0948 estimate D2E/DX2 ! ! R4 R(2,3) 1.391 estimate D2E/DX2 ! ! R5 R(2,11) 1.0948 estimate D2E/DX2 ! ! R6 R(3,4) 1.3907 estimate D2E/DX2 ! ! R7 R(3,10) 1.0948 estimate D2E/DX2 ! ! R8 R(4,5) 1.391 estimate D2E/DX2 ! ! R9 R(4,9) 1.0948 estimate D2E/DX2 ! ! R10 R(5,6) 1.391 estimate D2E/DX2 ! ! R11 R(5,8) 1.0948 estimate D2E/DX2 ! ! R12 R(6,7) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0367 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9412 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0221 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9595 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0203 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0203 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0367 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9412 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0221 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9735 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0153 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0112 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0201 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.99 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.99 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9735 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0153 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0112 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390965 3 6 0 1.205103 0.000000 2.085594 4 6 0 2.409436 0.000000 1.390164 5 6 0 2.408700 0.000000 -0.000835 6 6 0 1.203934 0.000000 -0.696120 7 1 0 1.203525 0.000000 -1.790918 8 8 0 3.356647 0.000000 -0.548580 9 1 0 3.357741 -0.000000 1.937247 10 1 0 1.204753 0.000000 3.180356 11 1 0 -0.947889 0.000000 1.938676 12 1 0 -0.948653 0.000000 -0.546407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390965 0.000000 3 C 2.408729 1.390965 0.000000 4 C 2.781715 2.409436 1.390698 0.000000 5 C 2.408700 2.781896 2.408700 1.391000 0.000000 6 C 1.390698 2.409436 2.781715 2.409527 1.391000 7 H 2.157744 3.401889 3.876512 3.401985 2.157972 8 O 3.401179 3.876715 3.401179 2.157763 1.094819 9 H 3.876512 3.401889 2.157744 1.094797 2.157972 10 H 3.400897 2.157163 1.094762 2.157788 3.401392 11 H 2.157999 1.094752 2.157999 3.401837 3.876647 12 H 1.094762 2.157163 3.400897 3.876477 3.401392 6 7 8 9 10 6 C 0.000000 7 H 1.094797 0.000000 8 O 2.157763 2.485827 0.000000 9 H 3.401985 4.305793 2.485827 0.000000 10 H 3.876477 4.971274 4.305301 2.486097 0.000000 11 H 3.401837 4.305630 4.971466 4.305630 2.485083 12 H 2.157788 2.486097 4.305301 4.971274 4.304176 11 12 11 H 0.000000 12 H 2.485083 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.204365 -1.050301 2 6 0 -0.000000 0.000000 -1.746210 3 6 0 -0.000000 -1.204365 -1.050301 4 6 0 0.000000 -1.204763 0.340397 5 6 0 0.000000 -0.000000 1.035686 6 6 0 0.000000 1.204763 0.340397 7 1 0 0.000000 2.152897 0.887777 8 8 0 0.000000 -0.000000 2.130505 9 1 0 -0.000000 -2.152897 0.887777 10 1 0 0.000000 -2.152088 -1.598320 11 1 0 -0.000000 0.000000 -2.840961 12 1 0 0.000000 2.152088 -1.598320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7218323 3.0444266 1.9871303 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8282943026 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 4.90D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.814813404 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.85106 -9.99670 -9.99075 -9.99075 -9.97105 Alpha occ. eigenvalues -- -9.95315 -9.95315 -0.85612 -0.63140 -0.53861 Alpha occ. eigenvalues -- -0.50049 -0.40916 -0.36966 -0.29809 -0.26250 Alpha occ. eigenvalues -- -0.25176 -0.21960 -0.21046 -0.19815 -0.15780 Alpha occ. eigenvalues -- -0.15293 -0.12325 -0.04841 0.00111 0.03327 Alpha virt. eigenvalues -- 0.20308 0.25954 0.26452 0.30900 0.33118 Alpha virt. eigenvalues -- 0.34416 0.36153 0.40761 0.47956 0.48881 Alpha virt. eigenvalues -- 0.49833 0.56180 0.57220 0.69388 0.71703 Alpha virt. eigenvalues -- 0.73727 0.75288 0.77556 0.79037 0.79145 Alpha virt. eigenvalues -- 0.79634 0.80201 0.81571 0.85781 0.85950 Alpha virt. eigenvalues -- 0.91184 0.94075 0.97893 1.01426 1.01918 Alpha virt. eigenvalues -- 1.02706 1.05974 1.06523 1.10573 1.13481 Alpha virt. eigenvalues -- 1.14316 1.16832 1.23259 1.24271 1.24698 Alpha virt. eigenvalues -- 1.31617 1.38043 1.39105 1.45538 1.47103 Alpha virt. eigenvalues -- 1.61043 1.62357 1.64659 1.66928 1.70332 Alpha virt. eigenvalues -- 1.72108 1.73135 1.82216 2.00017 2.04123 Alpha virt. eigenvalues -- 2.04539 2.06883 2.10696 2.14343 2.16254 Alpha virt. eigenvalues -- 2.23337 2.25751 2.27475 2.36436 2.37111 Alpha virt. eigenvalues -- 2.38458 2.44641 2.47917 2.52263 2.58078 Alpha virt. eigenvalues -- 2.60033 2.78177 2.79290 2.91169 2.92838 Alpha virt. eigenvalues -- 2.94029 2.95019 2.99293 3.10645 3.13470 Alpha virt. eigenvalues -- 3.38921 3.55976 3.69599 4.22913 4.30133 Alpha virt. eigenvalues -- 4.32380 4.52264 4.53835 4.78587 4.94846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970296 0.549736 -0.029689 -0.026659 0.009918 0.422303 2 C 0.549736 5.003957 0.549736 -0.051181 -0.039787 -0.051181 3 C -0.029689 0.549736 4.970296 0.422303 0.009918 -0.026659 4 C -0.026659 -0.051181 0.422303 5.464433 0.436783 -0.128035 5 C 0.009918 -0.039787 0.009918 0.436783 4.119726 0.436783 6 C 0.422303 -0.051181 -0.026659 -0.128035 0.436783 5.464433 7 H -0.054946 0.006302 0.000042 0.011216 -0.028662 0.303420 8 O 0.010483 0.000773 0.010483 -0.127891 0.649121 -0.127891 9 H 0.000042 0.006302 -0.054946 0.303420 -0.028662 0.011216 10 H 0.005986 -0.058413 0.315262 -0.034726 0.003361 0.000120 11 H -0.054069 0.335415 -0.054069 0.005580 0.000965 0.005580 12 H 0.315262 -0.058413 0.005986 0.000120 0.003361 -0.034726 7 8 9 10 11 12 1 C -0.054946 0.010483 0.000042 0.005986 -0.054069 0.315262 2 C 0.006302 0.000773 0.006302 -0.058413 0.335415 -0.058413 3 C 0.000042 0.010483 -0.054946 0.315262 -0.054069 0.005986 4 C 0.011216 -0.127891 0.303420 -0.034726 0.005580 0.000120 5 C -0.028662 0.649121 -0.028662 0.003361 0.000965 0.003361 6 C 0.303420 -0.127891 0.011216 0.000120 0.005580 -0.034726 7 H 0.747120 0.002592 -0.000254 0.000030 -0.000252 -0.009610 8 O 0.002592 8.142076 0.002592 -0.000218 0.000003 -0.000218 9 H -0.000254 0.002592 0.747120 -0.009610 -0.000252 0.000030 10 H 0.000030 -0.000218 -0.009610 0.759312 -0.008262 -0.000324 11 H -0.000252 0.000003 -0.000252 -0.008262 0.762563 -0.008262 12 H -0.009610 -0.000218 0.000030 -0.000324 -0.008262 0.759312 Mulliken charges: 1 1 C -0.118663 2 C -0.193246 3 C -0.118663 4 C -0.275363 5 C 0.427176 6 C -0.275363 7 H 0.023003 8 O -0.561907 9 H 0.023003 10 H 0.027481 11 H 0.015062 12 H 0.027481 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091183 2 C -0.178184 3 C -0.091183 4 C -0.252360 5 C 0.427176 6 C -0.252360 8 O -0.561907 Electronic spatial extent (au): = 623.5597 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.6239 Tot= 2.6239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8158 YY= -45.2230 ZZ= -58.0430 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5448 YY= 4.1376 ZZ= -8.6824 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -11.6137 XYY= -0.0000 XXY= -0.0000 XXZ= 6.7121 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.4740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7005 YYYY= -328.6457 ZZZZ= -562.8946 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.7975 XXZZ= -91.4862 YYZZ= -135.5218 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.688282943026D+02 E-N=-1.263480827453D+03 KE= 3.052822862970D+02 Symmetry A1 KE= 2.124218724435D+02 Symmetry A2 KE= 2.183174544108D+00 Symmetry B1 KE= 8.214037007095D+00 Symmetry B2 KE= 8.246320230228D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003628219 0.000000000 -0.014243757 2 6 -0.026398617 0.000000000 0.015253705 3 6 0.014152377 -0.000000000 0.003969735 4 6 -0.033034621 -0.000000000 0.074653132 5 6 -0.238178028 0.000000000 0.137624532 6 6 -0.081174968 0.000000000 -0.008660305 7 1 0.005065986 -0.000000000 0.003718606 8 8 0.357084698 -0.000000000 -0.206331436 9 1 -0.000691835 0.000000000 -0.006246088 10 1 -0.001307457 0.000000000 0.000022199 11 1 0.001526406 -0.000000000 -0.000881991 12 1 -0.000672160 -0.000000000 0.001121667 ------------------------------------------------------------------- Cartesian Forces: Max 0.357084698 RMS 0.085069800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412410163 RMS 0.058610225 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23486 0.25000 0.34264 0.34264 Eigenvalues --- 0.34268 0.34268 0.34269 0.42689 0.42854 Eigenvalues --- 0.47148 0.47148 0.47165 0.47197 1.82048 RFO step: Lambda=-1.18525312D-01 EMin= 2.20780671D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.05587671 RMS(Int)= 0.00120534 Iteration 2 RMS(Cart)= 0.00165462 RMS(Int)= 0.00040874 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00040874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040874 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62854 0.01442 0.00000 0.01923 0.01861 2.64715 R2 2.62804 0.00524 0.00000 0.00801 0.00801 2.63604 R3 2.06880 0.00002 0.00000 0.00004 0.00004 2.06884 R4 2.62854 0.01442 0.00000 0.01923 0.01861 2.64715 R5 2.06878 -0.00176 0.00000 -0.00345 -0.00345 2.06533 R6 2.62804 0.00524 0.00000 0.00801 0.00801 2.63604 R7 2.06880 0.00002 0.00000 0.00004 0.00004 2.06884 R8 2.62861 0.07233 0.00000 0.11359 0.11420 2.74281 R9 2.06887 -0.00372 0.00000 -0.00729 -0.00729 2.06158 R10 2.62861 0.07233 0.00000 0.11359 0.11420 2.74281 R11 2.06891 0.41241 0.00000 0.19213 0.19213 2.26103 R12 2.06887 -0.00372 0.00000 -0.00729 -0.00729 2.06158 A1 2.09504 0.01001 0.00000 0.02009 0.01945 2.11449 A2 2.09337 -0.00636 0.00000 -0.01443 -0.01411 2.07926 A3 2.09478 -0.00365 0.00000 -0.00566 -0.00534 2.08944 A4 2.09369 -0.00356 0.00000 -0.02113 -0.02242 2.07127 A5 2.09475 0.00178 0.00000 0.01057 0.01121 2.10596 A6 2.09475 0.00178 0.00000 0.01057 0.01121 2.10596 A7 2.09504 0.01001 0.00000 0.02009 0.01945 2.11449 A8 2.09337 -0.00636 0.00000 -0.01443 -0.01411 2.07926 A9 2.09478 -0.00365 0.00000 -0.00566 -0.00534 2.08944 A10 2.09393 0.01528 0.00000 0.04420 0.04482 2.13875 A11 2.09466 -0.00240 0.00000 -0.00511 -0.00542 2.08924 A12 2.09459 -0.01288 0.00000 -0.03909 -0.03940 2.05519 A13 2.09475 -0.04701 0.00000 -0.10746 -0.10612 1.98862 A14 2.09422 0.02350 0.00000 0.05373 0.05306 2.14728 A15 2.09422 0.02350 0.00000 0.05373 0.05306 2.14728 A16 2.09393 0.01528 0.00000 0.04420 0.04482 2.13875 A17 2.09466 -0.00240 0.00000 -0.00511 -0.00542 2.08924 A18 2.09459 -0.01288 0.00000 -0.03909 -0.03940 2.05519 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.412410 0.000450 NO RMS Force 0.058610 0.000300 NO Maximum Displacement 0.296218 0.001800 NO RMS Displacement 0.055917 0.001200 NO Predicted change in Energy=-6.401415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018197 0.000000 0.009828 2 6 0 -0.033900 -0.000000 1.410553 3 6 0 1.187501 -0.000000 2.096452 4 6 0 2.401210 -0.000000 1.408883 5 6 0 2.477422 -0.000000 -0.040544 6 6 0 1.183609 0.000000 -0.698342 7 1 0 1.168299 0.000000 -1.789175 8 8 0 3.513399 -0.000000 -0.639155 9 1 0 3.338640 -0.000000 1.966896 10 1 0 1.183974 -0.000000 3.191232 11 1 0 -0.980207 0.000000 1.957350 12 1 0 -0.968453 0.000000 -0.533836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400813 0.000000 3 C 2.409919 1.400813 0.000000 4 C 2.794797 2.435111 1.394935 0.000000 5 C 2.496127 2.900417 2.496127 1.451430 0.000000 6 C 1.394935 2.435111 2.794797 2.433712 1.451430 7 H 2.155037 3.418120 3.885675 3.427485 2.184379 8 O 3.590731 4.096905 3.590731 2.330542 1.196488 9 H 3.885675 3.418120 2.155037 1.090941 2.184379 10 H 3.400964 2.157322 1.094786 2.158340 3.481004 11 H 2.172166 1.092925 2.172166 3.425609 3.993342 12 H 1.094786 2.157322 3.400964 3.889574 3.481004 6 7 8 9 10 6 C 0.000000 7 H 1.090941 0.000000 8 O 2.330542 2.611904 0.000000 9 H 3.427485 4.338024 2.611904 0.000000 10 H 3.889574 4.980432 4.483089 2.478222 0.000000 11 H 3.425609 4.318858 5.189830 4.318858 2.491214 12 H 2.158340 2.478222 4.483089 4.980432 4.302218 11 12 11 H 0.000000 12 H 2.491214 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.204960 -1.093357 2 6 0 0.000000 -0.000000 -1.807745 3 6 0 -0.000000 -1.204960 -1.093357 4 6 0 0.000000 -1.216856 0.301527 5 6 0 -0.000000 0.000000 1.092672 6 6 0 0.000000 1.216856 0.301527 7 1 0 -0.000000 2.169012 0.834022 8 8 0 -0.000000 0.000000 2.289161 9 1 0 -0.000000 -2.169012 0.834022 10 1 0 0.000000 -2.151109 -1.644136 11 1 0 0.000000 -0.000000 -2.900669 12 1 0 0.000000 2.151109 -1.644136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6660787 2.7563985 1.8543203 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.9889618146 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.62D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.877158808 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0083 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 0.006951162 0.000000000 -0.004347248 2 6 -0.009394070 0.000000000 0.005428101 3 6 0.007237685 -0.000000000 -0.003851381 4 6 -0.011581020 -0.000000000 0.012470747 5 6 -0.076879696 0.000000000 0.044422789 6 6 -0.016587805 0.000000000 0.003805823 7 1 0.002239567 -0.000000000 -0.000016414 8 8 0.094063326 -0.000000000 -0.054351870 9 1 0.001132631 0.000000000 -0.001932117 10 1 0.000532587 0.000000000 -0.000629988 11 1 0.001473859 -0.000000000 -0.000851628 12 1 0.000811775 -0.000000000 -0.000146814 ------------------------------------------------------------------- Cartesian Forces: Max 0.094063326 RMS 0.023881434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108637171 RMS 0.015012604 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.23D-02 DEPred=-6.40D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9987D-01 Trust test= 9.74D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.21981 Eigenvalues --- 0.22000 0.24365 0.25000 0.34264 0.34264 Eigenvalues --- 0.34268 0.34268 0.34278 0.42588 0.44118 Eigenvalues --- 0.47055 0.47148 0.47166 0.50763 1.52435 RFO step: Lambda=-1.47335930D-03 EMin= 2.20780671D-02 Quartic linear search produced a step of 0.46343. Iteration 1 RMS(Cart)= 0.02956505 RMS(Int)= 0.00051755 Iteration 2 RMS(Cart)= 0.00064251 RMS(Int)= 0.00030302 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030302 ClnCor: largest displacement from symmetrization is 1.31D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64715 0.00297 0.00863 0.00206 0.01024 2.65739 R2 2.63604 -0.00439 0.00371 -0.01619 -0.01248 2.62356 R3 2.06884 -0.00063 0.00002 -0.00270 -0.00268 2.06617 R4 2.64715 0.00297 0.00863 0.00206 0.01024 2.65739 R5 2.06533 -0.00170 -0.00160 -0.00635 -0.00795 2.05738 R6 2.63604 -0.00439 0.00371 -0.01619 -0.01248 2.62356 R7 2.06884 -0.00063 0.00002 -0.00270 -0.00268 2.06617 R8 2.74281 0.00806 0.05292 -0.01146 0.04189 2.78469 R9 2.06158 -0.00002 -0.00338 0.00182 -0.00156 2.06002 R10 2.74281 0.00806 0.05292 -0.01146 0.04189 2.78469 R11 2.26103 0.10864 0.08904 -0.00226 0.08678 2.34781 R12 2.06158 -0.00002 -0.00338 0.00182 -0.00156 2.06002 A1 2.11449 0.00258 0.00901 0.01124 0.01979 2.13427 A2 2.07926 -0.00074 -0.00654 -0.00079 -0.00709 2.07217 A3 2.08944 -0.00184 -0.00247 -0.01046 -0.01270 2.07675 A4 2.07127 -0.00406 -0.01039 -0.02955 -0.04090 2.03037 A5 2.10596 0.00203 0.00520 0.01477 0.02045 2.12641 A6 2.10596 0.00203 0.00520 0.01477 0.02045 2.12641 A7 2.11449 0.00258 0.00901 0.01124 0.01979 2.13427 A8 2.07926 -0.00074 -0.00654 -0.00079 -0.00709 2.07217 A9 2.08944 -0.00184 -0.00247 -0.01046 -0.01270 2.07675 A10 2.13875 0.00314 0.02077 0.01557 0.03679 2.17555 A11 2.08924 0.00074 -0.00251 0.01367 0.01094 2.10018 A12 2.05519 -0.00388 -0.01826 -0.02924 -0.04773 2.00746 A13 1.98862 -0.00738 -0.04918 -0.02409 -0.07226 1.91637 A14 2.14728 0.00369 0.02459 0.01204 0.03613 2.18341 A15 2.14728 0.00369 0.02459 0.01204 0.03613 2.18341 A16 2.13875 0.00314 0.02077 0.01557 0.03679 2.17555 A17 2.08924 0.00074 -0.00251 0.01367 0.01094 2.10018 A18 2.05519 -0.00388 -0.01826 -0.02924 -0.04773 2.00746 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.108637 0.000450 NO RMS Force 0.015013 0.000300 NO Maximum Displacement 0.140427 0.001800 NO RMS Displacement 0.029742 0.001200 NO Predicted change in Energy=-2.557302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021448 0.000000 0.023552 2 6 0 -0.065963 -0.000000 1.429080 3 6 0 1.173987 -0.000000 2.092415 4 6 0 2.381494 -0.000000 1.407300 5 6 0 2.511973 -0.000000 -0.060509 6 6 0 1.175135 0.000000 -0.680470 7 1 0 1.172481 0.000000 -1.770582 8 8 0 3.587710 -0.000000 -0.682093 9 1 0 3.324620 -0.000000 1.953987 10 1 0 1.185073 -0.000000 3.185728 11 1 0 -1.008629 0.000000 1.973773 12 1 0 -0.963135 0.000000 -0.532039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406233 0.000000 3 C 2.389406 1.406233 0.000000 4 C 2.772885 2.447554 1.388329 0.000000 5 C 2.534815 2.977353 2.534815 1.473597 0.000000 6 C 1.388329 2.447554 2.772885 2.411241 1.473597 7 H 2.155083 3.430973 3.862997 3.400095 2.172231 8 O 3.677493 4.219760 3.677493 2.412575 1.242407 9 H 3.862997 3.430973 2.155083 1.090116 2.172231 10 H 3.384531 2.156595 1.093369 2.143416 3.506953 11 H 2.185838 1.088720 2.185838 3.437125 4.066072 12 H 1.093369 2.156595 3.384531 3.866210 3.506953 6 7 8 9 10 6 C 0.000000 7 H 1.090116 0.000000 8 O 2.412575 2.649176 0.000000 9 H 3.400095 4.301641 2.649176 0.000000 10 H 3.866210 4.956326 4.553318 2.468774 0.000000 11 H 3.437125 4.333294 5.308479 4.333294 2.506225 12 H 2.143416 2.468774 4.553318 4.956326 4.293785 11 12 11 H 0.000000 12 H 2.506225 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194703 -1.110294 2 6 0 0.000000 0.000000 -1.852031 3 6 0 -0.000000 -1.194703 -1.110294 4 6 0 -0.000000 -1.205621 0.277992 5 6 0 -0.000000 -0.000000 1.125321 6 6 0 0.000000 1.205621 0.277992 7 1 0 -0.000000 2.150820 0.821085 8 8 0 -0.000000 -0.000000 2.367729 9 1 0 -0.000000 -2.150820 0.821085 10 1 0 0.000000 -2.146892 -1.647686 11 1 0 0.000000 0.000000 -2.940751 12 1 0 0.000000 2.146892 -1.647686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7589799 2.6213748 1.8014088 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.2981222798 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.84D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.882254962 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000661349 -0.000000000 0.001746808 2 6 0.005303648 -0.000000000 -0.003064565 3 6 -0.001843667 0.000000000 -0.000299354 4 6 0.009954180 0.000000000 -0.009113028 5 6 -0.044424231 0.000000000 0.025669303 6 6 0.012866325 -0.000000000 -0.004073165 7 1 -0.002051246 0.000000000 -0.001722659 8 8 0.019096933 -0.000000000 -0.011034630 9 1 0.000468110 -0.000000000 0.002637430 10 1 0.001009464 -0.000000000 0.000520368 11 1 0.000228556 -0.000000000 -0.000132065 12 1 0.000053277 0.000000000 -0.001134443 ------------------------------------------------------------------- Cartesian Forces: Max 0.044424231 RMS 0.009922820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022055746 RMS 0.004528261 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.10D-03 DEPred=-2.56D-03 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.4853D-01 5.2558D-01 Trust test= 1.99D+00 RLast= 1.75D-01 DXMaxT set to 5.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.15940 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.22000 Eigenvalues --- 0.22007 0.25000 0.25092 0.34226 0.34264 Eigenvalues --- 0.34268 0.34273 0.34314 0.42395 0.44282 Eigenvalues --- 0.45797 0.47148 0.47167 0.49514 1.09666 RFO step: Lambda=-2.15578571D-03 EMin= 2.20780671D-02 Quartic linear search produced a step of -0.11914. Iteration 1 RMS(Cart)= 0.01322748 RMS(Int)= 0.00013679 Iteration 2 RMS(Cart)= 0.00018880 RMS(Int)= 0.00002885 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002885 ClnCor: largest displacement from symmetrization is 7.51D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65739 -0.00032 -0.00122 0.00146 0.00020 2.65759 R2 2.62356 -0.00235 0.00149 -0.00594 -0.00445 2.61911 R3 2.06617 0.00053 0.00032 0.00103 0.00135 2.06752 R4 2.65739 -0.00032 -0.00122 0.00146 0.00020 2.65759 R5 2.05738 -0.00026 0.00095 -0.00171 -0.00076 2.05662 R6 2.62356 -0.00235 0.00149 -0.00594 -0.00445 2.61911 R7 2.06617 0.00053 0.00032 0.00103 0.00135 2.06752 R8 2.78469 -0.01023 -0.00499 -0.01290 -0.01785 2.76685 R9 2.06002 0.00173 0.00019 0.00424 0.00442 2.06444 R10 2.78469 -0.01023 -0.00499 -0.01290 -0.01785 2.76685 R11 2.34781 0.02206 -0.01034 0.02795 0.01761 2.36542 R12 2.06002 0.00173 0.00019 0.00424 0.00442 2.06444 A1 2.13427 -0.00203 -0.00236 -0.00385 -0.00625 2.12802 A2 2.07217 0.00205 0.00084 0.00806 0.00893 2.08109 A3 2.07675 -0.00002 0.00151 -0.00421 -0.00267 2.07407 A4 2.03037 0.00359 0.00487 0.01301 0.01780 2.04816 A5 2.12641 -0.00179 -0.00244 -0.00651 -0.00890 2.11751 A6 2.12641 -0.00179 -0.00244 -0.00651 -0.00890 2.11751 A7 2.13427 -0.00203 -0.00236 -0.00385 -0.00625 2.12802 A8 2.07217 0.00205 0.00084 0.00806 0.00893 2.08109 A9 2.07675 -0.00002 0.00151 -0.00421 -0.00267 2.07407 A10 2.17555 -0.00598 -0.00438 -0.02004 -0.02438 2.15117 A11 2.10018 0.00088 -0.00130 0.00124 -0.00008 2.10010 A12 2.00746 0.00510 0.00569 0.01879 0.02446 2.03192 A13 1.91637 0.01245 0.00861 0.03477 0.04347 1.95984 A14 2.18341 -0.00622 -0.00430 -0.01738 -0.02174 2.16167 A15 2.18341 -0.00622 -0.00430 -0.01738 -0.02174 2.16167 A16 2.17555 -0.00598 -0.00438 -0.02004 -0.02438 2.15117 A17 2.10018 0.00088 -0.00130 0.00124 -0.00008 2.10010 A18 2.00746 0.00510 0.00569 0.01879 0.02446 2.03192 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022056 0.000450 NO RMS Force 0.004528 0.000300 NO Maximum Displacement 0.048872 0.001800 NO RMS Displacement 0.013169 0.001200 NO Predicted change in Energy=-1.135003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021148 0.000000 0.015706 2 6 0 -0.053157 -0.000000 1.421680 3 6 0 1.180934 -0.000000 2.096073 4 6 0 2.388196 -0.000000 1.415310 5 6 0 2.486111 -0.000000 -0.045565 6 6 0 1.171542 0.000000 -0.690276 7 1 0 1.165907 0.000000 -1.782717 8 8 0 3.569915 -0.000000 -0.671811 9 1 0 3.331850 -0.000000 1.965742 10 1 0 1.192058 -0.000000 3.190101 11 1 0 -0.995476 0.000000 1.966173 12 1 0 -0.963435 0.000000 -0.540275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406338 0.000000 3 C 2.402692 1.406338 0.000000 4 C 2.786365 2.441361 1.385972 0.000000 5 C 2.508008 2.932694 2.508008 1.464153 0.000000 6 C 1.385972 2.441361 2.786365 2.431818 1.464153 7 H 2.154861 3.428451 3.878819 3.423648 2.181887 8 O 3.656284 4.184419 3.656284 2.398444 1.251724 9 H 3.878819 3.428451 2.154861 1.092456 2.181887 10 H 3.398331 2.162839 1.094084 2.140240 3.484840 11 H 2.180283 1.088318 2.180283 3.428219 4.021012 12 H 1.094084 2.162839 3.398331 3.880431 3.484840 6 7 8 9 10 6 C 0.000000 7 H 1.092456 0.000000 8 O 2.398444 2.648275 0.000000 9 H 3.423648 4.329232 2.648275 0.000000 10 H 3.880431 4.972886 4.535258 2.465312 0.000000 11 H 3.428219 4.327326 5.272737 4.327326 2.506653 12 H 2.140240 2.465312 4.535258 4.972886 4.308347 11 12 11 H 0.000000 12 H 2.506653 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.201346 -1.102854 2 6 0 0.000000 -0.000000 -1.833987 3 6 0 -0.000000 -1.201346 -1.102854 4 6 0 0.000000 -1.215909 0.283042 5 6 0 -0.000000 0.000000 1.098707 6 6 0 0.000000 1.215909 0.283042 7 1 0 -0.000000 2.164616 0.824718 8 8 0 -0.000000 0.000000 2.350431 9 1 0 -0.000000 -2.164616 0.824718 10 1 0 0.000000 -2.154174 -1.640571 11 1 0 0.000000 -0.000000 -2.922306 12 1 0 0.000000 2.154174 -1.640571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6836521 2.6667617 1.8151131 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.7140682872 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.65D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.883751280 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.001174493 -0.000000000 0.001948169 2 6 0.001431633 -0.000000000 -0.000827229 3 6 -0.002274380 0.000000000 0.000044666 4 6 0.004580187 0.000000000 -0.006198902 5 6 -0.021444204 0.000000000 0.012390935 6 6 0.007657884 -0.000000000 -0.000872526 7 1 0.000061738 -0.000000000 0.000833266 8 8 0.012628643 -0.000000000 -0.007297109 9 1 -0.000691093 0.000000000 -0.000469611 10 1 -0.000303413 0.000000000 -0.000029482 11 1 -0.000346526 0.000000000 0.000200230 12 1 -0.000125978 -0.000000000 0.000277594 ------------------------------------------------------------------- Cartesian Forces: Max 0.021444204 RMS 0.005163317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014585282 RMS 0.002411991 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-03 DEPred=-1.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 8.8392D-01 2.5058D-01 Trust test= 1.32D+00 RLast= 8.35D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.15881 Eigenvalues --- 0.16000 0.16000 0.16000 0.16451 0.21315 Eigenvalues --- 0.22000 0.22129 0.25000 0.34250 0.34264 Eigenvalues --- 0.34268 0.34279 0.34951 0.40781 0.42517 Eigenvalues --- 0.46257 0.47148 0.47167 0.49730 0.86961 RFO step: Lambda=-4.02523080D-04 EMin= 2.20780671D-02 Quartic linear search produced a step of 0.43547. Iteration 1 RMS(Cart)= 0.00501801 RMS(Int)= 0.00004742 Iteration 2 RMS(Cart)= 0.00005316 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003170 ClnCor: largest displacement from symmetrization is 7.26D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.00128 0.00009 -0.00288 -0.00284 2.65475 R2 2.61911 0.00161 -0.00194 0.00601 0.00407 2.62318 R3 2.06752 -0.00003 0.00059 -0.00057 0.00002 2.06754 R4 2.65759 -0.00128 0.00009 -0.00288 -0.00284 2.65475 R5 2.05662 0.00040 -0.00033 0.00161 0.00128 2.05790 R6 2.61911 0.00161 -0.00194 0.00601 0.00407 2.62318 R7 2.06752 -0.00003 0.00059 -0.00057 0.00002 2.06754 R8 2.76685 -0.00614 -0.00777 -0.01204 -0.01976 2.74709 R9 2.06444 -0.00083 0.00193 -0.00500 -0.00307 2.06137 R10 2.76685 -0.00614 -0.00777 -0.01204 -0.01976 2.74709 R11 2.36542 0.01459 0.00767 0.01477 0.02244 2.38786 R12 2.06444 -0.00083 0.00193 -0.00500 -0.00307 2.06137 A1 2.12802 -0.00044 -0.00272 0.00122 -0.00155 2.12647 A2 2.08109 -0.00009 0.00389 -0.00506 -0.00114 2.07995 A3 2.07407 0.00053 -0.00116 0.00383 0.00269 2.07677 A4 2.04816 -0.00032 0.00775 -0.00542 0.00222 2.05039 A5 2.11751 0.00016 -0.00387 0.00271 -0.00111 2.11640 A6 2.11751 0.00016 -0.00387 0.00271 -0.00111 2.11640 A7 2.12802 -0.00044 -0.00272 0.00122 -0.00155 2.12647 A8 2.08109 -0.00009 0.00389 -0.00506 -0.00114 2.07995 A9 2.07407 0.00053 -0.00116 0.00383 0.00269 2.07677 A10 2.15117 -0.00085 -0.01062 0.00152 -0.00905 2.14212 A11 2.10010 0.00048 -0.00003 0.00408 0.00402 2.10412 A12 2.03192 0.00037 0.01065 -0.00560 0.00502 2.03694 A13 1.95984 0.00290 0.01893 -0.00006 0.01897 1.97881 A14 2.16167 -0.00145 -0.00947 0.00003 -0.00948 2.15219 A15 2.16167 -0.00145 -0.00947 0.00003 -0.00948 2.15219 A16 2.15117 -0.00085 -0.01062 0.00152 -0.00905 2.14212 A17 2.10010 0.00048 -0.00003 0.00408 0.00402 2.10412 A18 2.03192 0.00037 0.01065 -0.00560 0.00502 2.03694 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014585 0.000450 NO RMS Force 0.002412 0.000300 NO Maximum Displacement 0.024286 0.001800 NO RMS Displacement 0.005030 0.001200 NO Predicted change in Energy=-3.514196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020644 0.000000 0.015961 2 6 0 -0.051057 -0.000000 1.420467 3 6 0 1.180965 -0.000000 2.095509 4 6 0 2.389804 -0.000000 1.413159 5 6 0 2.473260 -0.000000 -0.038139 6 6 0 1.174208 0.000000 -0.690595 7 1 0 1.173450 0.000000 -1.781426 8 8 0 3.567345 -0.000000 -0.670326 9 1 0 3.334498 -0.000000 1.958563 10 1 0 1.189622 -0.000000 3.189571 11 1 0 -0.993961 0.000000 1.965298 12 1 0 -0.964193 0.000000 -0.537899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404835 0.000000 3 C 2.401747 1.404835 0.000000 4 C 2.786113 2.440872 1.388126 0.000000 5 C 2.494490 2.915426 2.494490 1.453696 0.000000 6 C 1.388126 2.440872 2.786113 2.429703 1.453696 7 H 2.157883 3.428051 3.876943 3.418317 2.174524 8 O 3.653034 4.179025 3.653034 2.393223 1.263600 9 H 3.876943 3.428051 2.157883 1.090831 2.174524 10 H 3.396549 2.160790 1.094096 2.143846 3.473592 11 H 2.178821 1.088995 2.178821 3.428517 4.004420 12 H 1.094096 2.160790 3.396549 3.880197 3.473592 6 7 8 9 10 6 C 0.000000 7 H 1.090831 0.000000 8 O 2.393223 2.639182 0.000000 9 H 3.418317 4.319450 2.639182 0.000000 10 H 3.880197 4.971023 4.533473 2.473030 0.000000 11 H 3.428517 4.328465 5.268020 4.328465 2.503374 12 H 2.143846 2.473030 4.533473 4.971023 4.304991 11 12 11 H 0.000000 12 H 2.503374 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200873 -1.101421 2 6 0 0.000000 0.000000 -1.830438 3 6 0 -0.000000 -1.200873 -1.101421 4 6 0 0.000000 -1.214852 0.286635 5 6 0 -0.000000 -0.000000 1.084988 6 6 0 0.000000 1.214852 0.286635 7 1 0 -0.000000 2.159725 0.831727 8 8 0 -0.000000 -0.000000 2.348588 9 1 0 -0.000000 -2.159725 0.831727 10 1 0 0.000000 -2.152496 -1.641292 11 1 0 0.000000 0.000000 -2.919432 12 1 0 0.000000 2.152496 -1.641292 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6930084 2.6761964 1.8204368 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.9367194263 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.53D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.884143895 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0091 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 -0.000521657 0.000000000 -0.000388906 2 6 0.000045148 -0.000000000 -0.000026087 3 6 0.000076431 -0.000000000 0.000646167 4 6 -0.000400689 0.000000000 -0.001350070 5 6 -0.002661812 0.000000000 0.001538054 6 6 0.000969573 -0.000000000 0.001021356 7 1 0.000107670 -0.000000000 0.000203974 8 8 0.002637516 -0.000000000 -0.001524015 9 1 -0.000122950 0.000000000 -0.000195145 10 1 -0.000117888 0.000000000 -0.000059246 11 1 -0.000003800 0.000000000 0.000002196 12 1 -0.000007542 -0.000000000 0.000131722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661812 RMS 0.000811157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003046164 RMS 0.000490169 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.93D-04 DEPred=-3.51D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 8.8392D-01 1.3975D-01 Trust test= 1.12D+00 RLast= 4.66D-02 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16431 0.21796 Eigenvalues --- 0.22000 0.23191 0.25000 0.34239 0.34264 Eigenvalues --- 0.34268 0.34286 0.35000 0.37440 0.42536 Eigenvalues --- 0.45894 0.47148 0.47166 0.49875 0.79739 RFO step: Lambda=-1.51140108D-05 EMin= 2.20780671D-02 Quartic linear search produced a step of 0.13354. Iteration 1 RMS(Cart)= 0.00125966 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65475 -0.00002 -0.00038 0.00050 0.00012 2.65487 R2 2.62318 0.00030 0.00054 -0.00001 0.00053 2.62371 R3 2.06754 -0.00006 0.00000 -0.00014 -0.00014 2.06740 R4 2.65475 -0.00002 -0.00038 0.00050 0.00012 2.65487 R5 2.05790 0.00000 0.00017 -0.00024 -0.00007 2.05783 R6 2.62318 0.00030 0.00054 -0.00001 0.00053 2.62371 R7 2.06754 -0.00006 0.00000 -0.00014 -0.00014 2.06740 R8 2.74709 -0.00093 -0.00264 -0.00069 -0.00333 2.74376 R9 2.06137 -0.00020 -0.00041 -0.00017 -0.00058 2.06079 R10 2.74709 -0.00093 -0.00264 -0.00069 -0.00333 2.74376 R11 2.38786 0.00305 0.00300 0.00180 0.00480 2.39266 R12 2.06137 -0.00020 -0.00041 -0.00017 -0.00058 2.06079 A1 2.12647 -0.00028 -0.00021 -0.00115 -0.00136 2.12511 A2 2.07995 0.00002 -0.00015 0.00022 0.00007 2.08002 A3 2.07677 0.00026 0.00036 0.00093 0.00129 2.07806 A4 2.05039 -0.00017 0.00030 -0.00017 0.00013 2.05051 A5 2.11640 0.00009 -0.00015 0.00008 -0.00006 2.11634 A6 2.11640 0.00009 -0.00015 0.00008 -0.00006 2.11634 A7 2.12647 -0.00028 -0.00021 -0.00115 -0.00136 2.12511 A8 2.07995 0.00002 -0.00015 0.00022 0.00007 2.08002 A9 2.07677 0.00026 0.00036 0.00093 0.00129 2.07806 A10 2.14212 0.00058 -0.00121 0.00279 0.00158 2.14370 A11 2.10412 -0.00018 0.00054 -0.00083 -0.00029 2.10383 A12 2.03694 -0.00040 0.00067 -0.00196 -0.00129 2.03566 A13 1.97881 -0.00043 0.00253 -0.00311 -0.00057 1.97824 A14 2.15219 0.00022 -0.00127 0.00155 0.00028 2.15247 A15 2.15219 0.00022 -0.00127 0.00155 0.00028 2.15247 A16 2.14212 0.00058 -0.00121 0.00279 0.00158 2.14370 A17 2.10412 -0.00018 0.00054 -0.00083 -0.00029 2.10383 A18 2.03694 -0.00040 0.00067 -0.00196 -0.00129 2.03566 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.004755 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.303145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021046 0.000000 0.016077 2 6 0 -0.051372 -0.000000 1.420648 3 6 0 1.180663 -0.000000 2.095799 4 6 0 2.388861 -0.000000 1.411744 5 6 0 2.472627 -0.000000 -0.037774 6 6 0 1.174963 0.000000 -0.689071 7 1 0 1.175298 0.000000 -1.779594 8 8 0 3.568911 -0.000000 -0.671231 9 1 0 3.333833 -0.000000 1.956047 10 1 0 1.189327 -0.000000 3.189786 11 1 0 -0.994242 0.000000 1.965460 12 1 0 -0.964527 0.000000 -0.537752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404898 0.000000 3 C 2.401947 1.404898 0.000000 4 C 2.784876 2.440249 1.388406 0.000000 5 C 2.494254 2.915058 2.494254 1.451937 0.000000 6 C 1.388406 2.440249 2.784876 2.426309 1.451937 7 H 2.157701 3.427283 3.875397 3.414290 2.171865 8 O 3.655158 4.181197 3.655158 2.394015 1.266139 9 H 3.875397 3.427283 2.157701 1.090523 2.171865 10 H 3.396680 2.160829 1.094021 2.144834 3.473327 11 H 2.178808 1.088956 2.178808 3.428117 4.004014 12 H 1.094021 2.160829 3.396680 3.878884 3.473327 6 7 8 9 10 6 C 0.000000 7 H 1.090523 0.000000 8 O 2.394015 2.637774 0.000000 9 H 3.414290 4.314428 2.637774 0.000000 10 H 3.878884 4.969400 4.535402 2.474069 0.000000 11 H 3.428117 4.328086 5.270153 4.328086 2.503388 12 H 2.144834 2.474069 4.535402 4.969400 4.305070 11 12 11 H 0.000000 12 H 2.503388 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200973 -1.101869 2 6 0 0.000000 0.000000 -1.830842 3 6 0 -0.000000 -1.200973 -1.101869 4 6 0 -0.000000 -1.213154 0.286484 5 6 0 -0.000000 -0.000000 1.084216 6 6 0 0.000000 1.213154 0.286484 7 1 0 0.000000 2.157214 0.832369 8 8 0 -0.000000 -0.000000 2.350354 9 1 0 -0.000000 -2.157214 0.832369 10 1 0 -0.000000 -2.152535 -1.641696 11 1 0 0.000000 0.000000 -2.919798 12 1 0 0.000000 2.152535 -1.641696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7003696 2.6739440 1.8201455 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.9351801992 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.51D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.884158393 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0091 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 -0.000172349 0.000000000 -0.000127779 2 6 0.000017046 0.000000000 -0.000009849 3 6 0.000024636 -0.000000000 0.000213131 4 6 -0.000191464 0.000000000 -0.000262742 5 6 -0.000046794 0.000000000 0.000027039 6 6 0.000132020 -0.000000000 0.000297091 7 1 -0.000001418 0.000000000 -0.000045971 8 8 0.000216578 -0.000000000 -0.000125143 9 1 0.000039120 -0.000000000 0.000024186 10 1 -0.000025464 0.000000000 -0.000073537 11 1 -0.000042904 0.000000000 0.000024791 12 1 0.000050995 -0.000000000 0.000058785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297091 RMS 0.000103832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250134 RMS 0.000064939 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.45D-05 DEPred=-1.30D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 8.8392D-01 2.3712D-02 Trust test= 1.11D+00 RLast= 7.90D-03 DXMaxT set to 5.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02208 0.02208 0.02208 0.02209 0.02209 Eigenvalues --- 0.02210 0.02210 0.02211 0.02211 0.15861 Eigenvalues --- 0.16000 0.16000 0.16000 0.16460 0.21624 Eigenvalues --- 0.22000 0.23266 0.25000 0.33407 0.34264 Eigenvalues --- 0.34268 0.34280 0.34797 0.35550 0.42530 Eigenvalues --- 0.45839 0.47148 0.47166 0.49531 0.74894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.21526764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13751 -0.13751 Iteration 1 RMS(Cart)= 0.00025077 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65487 0.00001 0.00002 0.00004 0.00006 2.65493 R2 2.62371 0.00008 0.00007 0.00008 0.00015 2.62386 R3 2.06740 -0.00007 -0.00002 -0.00021 -0.00023 2.06717 R4 2.65487 0.00001 0.00002 0.00004 0.00006 2.65493 R5 2.05783 0.00005 -0.00001 0.00015 0.00014 2.05797 R6 2.62371 0.00008 0.00007 0.00008 0.00015 2.62386 R7 2.06740 -0.00007 -0.00002 -0.00021 -0.00023 2.06717 R8 2.74376 -0.00008 -0.00046 0.00015 -0.00031 2.74346 R9 2.06079 0.00005 -0.00008 0.00026 0.00018 2.06097 R10 2.74376 -0.00008 -0.00046 0.00015 -0.00031 2.74346 R11 2.39266 0.00025 0.00066 -0.00025 0.00041 2.39306 R12 2.06079 0.00005 -0.00008 0.00026 0.00018 2.06097 A1 2.12511 -0.00004 -0.00019 -0.00004 -0.00023 2.12488 A2 2.08002 -0.00000 0.00001 -0.00003 -0.00002 2.08000 A3 2.07806 0.00005 0.00018 0.00007 0.00025 2.07831 A4 2.05051 -0.00005 0.00002 -0.00012 -0.00010 2.05041 A5 2.11634 0.00002 -0.00001 0.00006 0.00005 2.11639 A6 2.11634 0.00002 -0.00001 0.00006 0.00005 2.11639 A7 2.12511 -0.00004 -0.00019 -0.00004 -0.00023 2.12488 A8 2.08002 -0.00000 0.00001 -0.00003 -0.00002 2.08000 A9 2.07806 0.00005 0.00018 0.00007 0.00025 2.07831 A10 2.14370 0.00015 0.00022 0.00039 0.00061 2.14431 A11 2.10383 -0.00008 -0.00004 -0.00031 -0.00035 2.10348 A12 2.03566 -0.00007 -0.00018 -0.00008 -0.00026 2.03540 A13 1.97824 -0.00017 -0.00008 -0.00058 -0.00066 1.97758 A14 2.15247 0.00008 0.00004 0.00029 0.00033 2.15280 A15 2.15247 0.00008 0.00004 0.00029 0.00033 2.15280 A16 2.14370 0.00015 0.00022 0.00039 0.00061 2.14431 A17 2.10383 -0.00008 -0.00004 -0.00031 -0.00035 2.10348 A18 2.03566 -0.00007 -0.00018 -0.00008 -0.00026 2.03540 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-3.607645D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3884 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.094 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R5 R(2,11) 1.089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3884 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.094 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4519 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4519 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.2661 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.7598 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.1763 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.0638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.4857 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.2571 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.2571 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.7598 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.1763 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.0638 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.825 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 120.5405 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 116.6345 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 113.3447 -DE/DX = -0.0002 ! ! A14 A(4,5,8) 123.3277 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 123.3277 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 122.825 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 120.5405 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 116.6345 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021046 0.000000 0.016077 2 6 0 -0.051372 -0.000000 1.420648 3 6 0 1.180663 -0.000000 2.095799 4 6 0 2.388861 -0.000000 1.411744 5 6 0 2.472627 -0.000000 -0.037774 6 6 0 1.174963 0.000000 -0.689071 7 1 0 1.175298 0.000000 -1.779594 8 8 0 3.568911 -0.000000 -0.671231 9 1 0 3.333833 -0.000000 1.956047 10 1 0 1.189327 -0.000000 3.189786 11 1 0 -0.994242 0.000000 1.965460 12 1 0 -0.964527 0.000000 -0.537752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404898 0.000000 3 C 2.401947 1.404898 0.000000 4 C 2.784876 2.440249 1.388406 0.000000 5 C 2.494254 2.915058 2.494254 1.451937 0.000000 6 C 1.388406 2.440249 2.784876 2.426309 1.451937 7 H 2.157701 3.427283 3.875397 3.414290 2.171865 8 O 3.655158 4.181197 3.655158 2.394015 1.266139 9 H 3.875397 3.427283 2.157701 1.090523 2.171865 10 H 3.396680 2.160829 1.094021 2.144834 3.473327 11 H 2.178808 1.088956 2.178808 3.428117 4.004014 12 H 1.094021 2.160829 3.396680 3.878884 3.473327 6 7 8 9 10 6 C 0.000000 7 H 1.090523 0.000000 8 O 2.394015 2.637774 0.000000 9 H 3.414290 4.314428 2.637774 0.000000 10 H 3.878884 4.969400 4.535402 2.474069 0.000000 11 H 3.428117 4.328086 5.270153 4.328086 2.503388 12 H 2.144834 2.474069 4.535402 4.969400 4.305070 11 12 11 H 0.000000 12 H 2.503388 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200973 -1.101869 2 6 0 -0.000000 -0.000000 -1.830842 3 6 0 -0.000000 -1.200973 -1.101869 4 6 0 -0.000000 -1.213154 0.286484 5 6 0 0.000000 0.000000 1.084216 6 6 0 0.000000 1.213154 0.286484 7 1 0 0.000000 2.157214 0.832369 8 8 0 0.000000 0.000000 2.350354 9 1 0 -0.000000 -2.157214 0.832369 10 1 0 -0.000000 -2.152535 -1.641696 11 1 0 -0.000000 -0.000000 -2.919798 12 1 0 0.000000 2.152535 -1.641696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7003696 2.6739440 1.8201455 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86322 -10.02694 -10.00472 -10.00471 -9.98935 Alpha occ. eigenvalues -- -9.97701 -9.97701 -0.75771 -0.63643 -0.54616 Alpha occ. eigenvalues -- -0.51095 -0.40381 -0.38346 -0.31322 -0.25937 Alpha occ. eigenvalues -- -0.25091 -0.22493 -0.19818 -0.17805 -0.15484 Alpha occ. eigenvalues -- -0.15037 -0.11062 -0.05882 -0.00633 0.02051 Alpha virt. eigenvalues -- 0.19520 0.22626 0.25644 0.30198 0.32498 Alpha virt. eigenvalues -- 0.33703 0.35532 0.36853 0.45077 0.47424 Alpha virt. eigenvalues -- 0.48310 0.54131 0.55119 0.68457 0.69371 Alpha virt. eigenvalues -- 0.71093 0.73798 0.74683 0.77842 0.78106 Alpha virt. eigenvalues -- 0.78917 0.79487 0.80050 0.85014 0.85626 Alpha virt. eigenvalues -- 0.86357 0.87545 0.94472 0.98689 1.00799 Alpha virt. eigenvalues -- 1.01235 1.04314 1.04631 1.10852 1.10970 Alpha virt. eigenvalues -- 1.11452 1.17784 1.23025 1.24199 1.24354 Alpha virt. eigenvalues -- 1.28577 1.35096 1.35200 1.43611 1.45465 Alpha virt. eigenvalues -- 1.53543 1.60062 1.63366 1.65190 1.67987 Alpha virt. eigenvalues -- 1.68912 1.71465 1.84696 1.95602 1.99139 Alpha virt. eigenvalues -- 2.05243 2.05786 2.10087 2.12284 2.14316 Alpha virt. eigenvalues -- 2.17711 2.19644 2.20425 2.24182 2.33471 Alpha virt. eigenvalues -- 2.33635 2.34215 2.44747 2.48453 2.51809 Alpha virt. eigenvalues -- 2.52010 2.72803 2.75465 2.82916 2.83403 Alpha virt. eigenvalues -- 2.87077 2.92031 2.94161 2.94206 3.03820 Alpha virt. eigenvalues -- 3.21825 3.34860 3.55508 4.20016 4.27355 Alpha virt. eigenvalues -- 4.31218 4.42891 4.52371 4.65000 4.96006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967456 0.536563 -0.027661 -0.035816 0.010891 0.441220 2 C 0.536563 4.986043 0.536563 -0.039679 -0.034025 -0.039679 3 C -0.027661 0.536563 4.967456 0.441220 0.010891 -0.035816 4 C -0.035816 -0.039679 0.441220 5.358175 0.400102 -0.088526 5 C 0.010891 -0.034025 0.010891 0.400102 4.336497 0.400102 6 C 0.441220 -0.039679 -0.035816 -0.088526 0.400102 5.358175 7 H -0.058638 0.006192 -0.000030 0.010578 -0.033388 0.308220 8 O 0.006447 0.000094 0.006447 -0.085167 0.520717 -0.085167 9 H -0.000030 0.006192 -0.058638 0.308220 -0.033388 0.010578 10 H 0.005788 -0.056475 0.327676 -0.039979 0.003115 0.000175 11 H -0.050850 0.340235 -0.050850 0.005072 0.000622 0.005072 12 H 0.327676 -0.056475 0.005788 0.000175 0.003115 -0.039979 7 8 9 10 11 12 1 C -0.058638 0.006447 -0.000030 0.005788 -0.050850 0.327676 2 C 0.006192 0.000094 0.006192 -0.056475 0.340235 -0.056475 3 C -0.000030 0.006447 -0.058638 0.327676 -0.050850 0.005788 4 C 0.010578 -0.085167 0.308220 -0.039979 0.005072 0.000175 5 C -0.033388 0.520717 -0.033388 0.003115 0.000622 0.003115 6 C 0.308220 -0.085167 0.010578 0.000175 0.005072 -0.039979 7 H 0.735424 0.002923 -0.000286 0.000027 -0.000209 -0.010199 8 O 0.002923 8.335275 0.002923 -0.000087 0.000002 -0.000087 9 H -0.000286 0.002923 0.735424 -0.010199 -0.000209 0.000027 10 H 0.000027 -0.000087 -0.010199 0.737705 -0.006962 -0.000319 11 H -0.000209 0.000002 -0.000209 -0.006962 0.732923 -0.006962 12 H -0.010199 -0.000087 0.000027 -0.000319 -0.006962 0.737705 Mulliken charges: 1 1 C -0.123045 2 C -0.185550 3 C -0.123045 4 C -0.234375 5 C 0.414748 6 C -0.234375 7 H 0.039386 8 O -0.704319 9 H 0.039386 10 H 0.039535 11 H 0.032117 12 H 0.039535 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083510 2 C -0.153433 3 C -0.083510 4 C -0.194989 5 C 0.414748 6 C -0.194989 8 O -0.704319 Electronic spatial extent (au): = 668.7286 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.9992 Tot= 3.9992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2917 YY= -44.6967 ZZ= -61.3428 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1520 YY= 5.7470 ZZ= -10.8991 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -25.5791 XYY= -0.0000 XXY= -0.0000 XXZ= 6.0333 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3493 YYYY= -325.0814 ZZZZ= -646.9822 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -66.5793 XXZZ= -102.4026 YYZZ= -144.5537 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.589351801992D+02 E-N=-1.242647934704D+03 KE= 3.041021384239D+02 Symmetry A1 KE= 2.116671624519D+02 Symmetry A2 KE= 2.195573737609D+00 Symmetry B1 KE= 8.101175538729D+00 Symmetry B2 KE= 8.213822669567D+01 B after Tr= -0.041399 -0.000000 0.023921 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 O,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.40489846 B2=1.40489846 B3=1.38840605 B4=1.45193663 B5=1.38840605 B6=1.09052252 B7=1.26613855 B8=1.09052252 B9=1.09402145 B10=1.08895577 B11=1.09402145 A1=117.48570644 A2=121.75982421 A3=122.82498611 A4=121.75982421 A5=120.54053066 A6=123.32766353 A7=120.54053066 A8=119.17633052 A9=121.25714678 A10=119.17633052 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C6H5O1(1-)\KDEGLOPPER\14-Jan -2025\0\\#N B3LYP/6-31G(d) OPT FREQ\\C6H5O(-1) Phenoxide\\-1,1\C,-0.02 10458901,0.0000000106,0.0160772879\C,-0.0513718325,-0.0000000001,1.420 6484\C,1.1806634662,-0.0000000109,2.0957992681\C,2.3888605723,-0.00000 00113,1.4117443703\C,2.4726268894,-0.0000000006,-0.0377738835\C,1.1749 628998,0.0000000104,-0.6890711537\H,1.1752975271,0.0000000187,-1.77959 36254\O,3.5689109795,-0.0000000009,-0.6712310767\H,3.3338334495,-0.000 0000199,1.9560472591\H,1.1893273902,-0.0000000194,3.1897864124\H,-0.99 4242493,0.0000000002,1.9654599206\H,-0.9645267269,0.0000000192,-0.5377 519694\\Version=ES64L-G16RevC.01\State=1-A1\HF=-306.8841584\RMSD=3.383 e-09\RMSF=1.038e-04\Dipole=-1.3623364,0.,0.7871881\Quadrupole=-5.00539 95,3.8304133,1.1749862,0.,5.3611286,0.\PG=C02V [C2(H1C1C1O1),SGV(C4H4) ]\\@ The archive entry for this job was punched. Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 1 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 11.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 16:39:27 2025. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" ------------------- C6H5O(-1) Phenoxide ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0210458901,0.0000000106,0.0160772879 C,0,-0.0513718325,-0.0000000001,1.4206484 C,0,1.1806634662,-0.0000000109,2.0957992681 C,0,2.3888605723,-0.0000000113,1.4117443703 C,0,2.4726268894,-0.0000000006,-0.0377738835 C,0,1.1749628998,0.0000000104,-0.6890711537 H,0,1.1752975271,0.0000000187,-1.7795936254 O,0,3.5689109795,-0.0000000009,-0.6712310767 H,0,3.3338334495,-0.0000000199,1.9560472591 H,0,1.1893273902,-0.0000000194,3.1897864124 H,0,-0.994242493,0.0000000002,1.9654599206 H,0,-0.9645267269,0.0000000192,-0.5377519694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.094 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4049 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.094 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4519 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4519 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.2661 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7598 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.1763 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.0638 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4857 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.2571 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.2571 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7598 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.1763 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.0638 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.825 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.5405 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 116.6345 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 113.3447 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.3277 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 123.3277 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.825 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.5405 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 116.6345 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021046 0.000000 0.016077 2 6 0 -0.051372 -0.000000 1.420648 3 6 0 1.180663 -0.000000 2.095799 4 6 0 2.388861 -0.000000 1.411744 5 6 0 2.472627 -0.000000 -0.037774 6 6 0 1.174963 0.000000 -0.689071 7 1 0 1.175298 0.000000 -1.779594 8 8 0 3.568911 -0.000000 -0.671231 9 1 0 3.333833 -0.000000 1.956047 10 1 0 1.189327 -0.000000 3.189786 11 1 0 -0.994242 0.000000 1.965460 12 1 0 -0.964527 0.000000 -0.537752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404898 0.000000 3 C 2.401947 1.404898 0.000000 4 C 2.784876 2.440249 1.388406 0.000000 5 C 2.494254 2.915058 2.494254 1.451937 0.000000 6 C 1.388406 2.440249 2.784876 2.426309 1.451937 7 H 2.157701 3.427283 3.875397 3.414290 2.171865 8 O 3.655158 4.181197 3.655158 2.394015 1.266139 9 H 3.875397 3.427283 2.157701 1.090523 2.171865 10 H 3.396680 2.160829 1.094021 2.144834 3.473327 11 H 2.178808 1.088956 2.178808 3.428117 4.004014 12 H 1.094021 2.160829 3.396680 3.878884 3.473327 6 7 8 9 10 6 C 0.000000 7 H 1.090523 0.000000 8 O 2.394015 2.637774 0.000000 9 H 3.414290 4.314428 2.637774 0.000000 10 H 3.878884 4.969400 4.535402 2.474069 0.000000 11 H 3.428117 4.328086 5.270153 4.328086 2.503388 12 H 2.144834 2.474069 4.535402 4.969400 4.305070 11 12 11 H 0.000000 12 H 2.503388 0.000000 Stoichiometry C6H5O(1-) Framework group C2V[C2(HCCO),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.200973 -1.101869 2 6 0 -0.000000 0.000000 -1.830842 3 6 0 -0.000000 -1.200973 -1.101869 4 6 0 0.000000 -1.213154 0.286484 5 6 0 0.000000 0.000000 1.084216 6 6 0 0.000000 1.213154 0.286484 7 1 0 -0.000000 2.157214 0.832369 8 8 0 0.000000 0.000000 2.350354 9 1 0 -0.000000 -2.157214 0.832369 10 1 0 0.000000 -2.152535 -1.641696 11 1 0 -0.000000 0.000000 -2.919798 12 1 0 0.000000 2.152535 -1.641696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7003696 2.6739440 1.8201455 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 35 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.9351801992 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.51D-04 NBF= 52 11 17 35 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 52 11 17 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199464/Gau-1664769.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=28249312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.884158393 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=28254440. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 8.33D-15 3.70D-09 XBig12= 1.53D+02 9.79D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.33D-15 3.70D-09 XBig12= 3.49D+01 1.13D+00. 27 vectors produced by pass 2 Test12= 8.33D-15 3.70D-09 XBig12= 3.98D-01 1.09D-01. 27 vectors produced by pass 3 Test12= 8.33D-15 3.70D-09 XBig12= 2.66D-03 1.30D-02. 27 vectors produced by pass 4 Test12= 8.33D-15 3.70D-09 XBig12= 1.04D-05 6.71D-04. 27 vectors produced by pass 5 Test12= 8.33D-15 3.70D-09 XBig12= 1.40D-08 2.28D-05. 10 vectors produced by pass 6 Test12= 8.33D-15 3.70D-09 XBig12= 9.80D-12 5.96D-07. 2 vectors produced by pass 7 Test12= 8.33D-15 3.70D-09 XBig12= 8.56D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 174 with 27 vectors. Isotropic polarizability for W= 0.000000 64.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.86322 -10.02694 -10.00472 -10.00471 -9.98935 Alpha occ. eigenvalues -- -9.97701 -9.97701 -0.75771 -0.63643 -0.54616 Alpha occ. eigenvalues -- -0.51095 -0.40381 -0.38346 -0.31322 -0.25937 Alpha occ. eigenvalues -- -0.25091 -0.22493 -0.19818 -0.17805 -0.15484 Alpha occ. eigenvalues -- -0.15037 -0.11062 -0.05882 -0.00633 0.02051 Alpha virt. eigenvalues -- 0.19520 0.22626 0.25644 0.30198 0.32498 Alpha virt. eigenvalues -- 0.33703 0.35532 0.36853 0.45077 0.47424 Alpha virt. eigenvalues -- 0.48310 0.54131 0.55119 0.68457 0.69371 Alpha virt. eigenvalues -- 0.71093 0.73798 0.74683 0.77842 0.78106 Alpha virt. eigenvalues -- 0.78917 0.79487 0.80050 0.85014 0.85626 Alpha virt. eigenvalues -- 0.86357 0.87545 0.94472 0.98689 1.00799 Alpha virt. eigenvalues -- 1.01235 1.04314 1.04631 1.10852 1.10970 Alpha virt. eigenvalues -- 1.11452 1.17784 1.23025 1.24199 1.24354 Alpha virt. eigenvalues -- 1.28577 1.35096 1.35200 1.43611 1.45465 Alpha virt. eigenvalues -- 1.53543 1.60062 1.63366 1.65190 1.67987 Alpha virt. eigenvalues -- 1.68912 1.71465 1.84696 1.95602 1.99139 Alpha virt. eigenvalues -- 2.05243 2.05786 2.10087 2.12284 2.14316 Alpha virt. eigenvalues -- 2.17711 2.19644 2.20425 2.24182 2.33471 Alpha virt. eigenvalues -- 2.33635 2.34215 2.44747 2.48453 2.51809 Alpha virt. eigenvalues -- 2.52010 2.72803 2.75465 2.82916 2.83403 Alpha virt. eigenvalues -- 2.87077 2.92031 2.94161 2.94206 3.03820 Alpha virt. eigenvalues -- 3.21825 3.34861 3.55508 4.20016 4.27355 Alpha virt. eigenvalues -- 4.31218 4.42891 4.52371 4.65000 4.96006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967456 0.536563 -0.027661 -0.035816 0.010891 0.441220 2 C 0.536563 4.986042 0.536563 -0.039679 -0.034025 -0.039679 3 C -0.027661 0.536563 4.967456 0.441220 0.010891 -0.035816 4 C -0.035816 -0.039679 0.441220 5.358176 0.400102 -0.088526 5 C 0.010891 -0.034025 0.010891 0.400102 4.336497 0.400102 6 C 0.441220 -0.039679 -0.035816 -0.088526 0.400102 5.358176 7 H -0.058638 0.006192 -0.000030 0.010578 -0.033388 0.308220 8 O 0.006447 0.000094 0.006447 -0.085167 0.520717 -0.085167 9 H -0.000030 0.006192 -0.058638 0.308220 -0.033388 0.010578 10 H 0.005788 -0.056475 0.327676 -0.039979 0.003115 0.000175 11 H -0.050850 0.340235 -0.050850 0.005072 0.000622 0.005072 12 H 0.327676 -0.056475 0.005788 0.000175 0.003115 -0.039979 7 8 9 10 11 12 1 C -0.058638 0.006447 -0.000030 0.005788 -0.050850 0.327676 2 C 0.006192 0.000094 0.006192 -0.056475 0.340235 -0.056475 3 C -0.000030 0.006447 -0.058638 0.327676 -0.050850 0.005788 4 C 0.010578 -0.085167 0.308220 -0.039979 0.005072 0.000175 5 C -0.033388 0.520717 -0.033388 0.003115 0.000622 0.003115 6 C 0.308220 -0.085167 0.010578 0.000175 0.005072 -0.039979 7 H 0.735424 0.002923 -0.000286 0.000027 -0.000209 -0.010199 8 O 0.002923 8.335275 0.002923 -0.000087 0.000002 -0.000087 9 H -0.000286 0.002923 0.735424 -0.010199 -0.000209 0.000027 10 H 0.000027 -0.000087 -0.010199 0.737705 -0.006962 -0.000319 11 H -0.000209 0.000002 -0.000209 -0.006962 0.732923 -0.006962 12 H -0.010199 -0.000087 0.000027 -0.000319 -0.006962 0.737705 Mulliken charges: 1 1 C -0.123045 2 C -0.185549 3 C -0.123045 4 C -0.234375 5 C 0.414748 6 C -0.234375 7 H 0.039386 8 O -0.704319 9 H 0.039386 10 H 0.039535 11 H 0.032117 12 H 0.039535 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083510 2 C -0.153432 3 C -0.083510 4 C -0.194989 5 C 0.414748 6 C -0.194989 8 O -0.704319 APT charges: 1 1 C 0.209019 2 C -0.377591 3 C 0.209019 4 C -0.239977 5 C 0.685448 6 C -0.239977 7 H -0.048099 8 O -0.967519 9 H -0.048099 10 H -0.066336 11 H -0.049552 12 H -0.066336 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.142683 2 C -0.427144 3 C 0.142683 4 C -0.288076 5 C 0.685448 6 C -0.288076 8 O -0.967519 Electronic spatial extent (au): = 668.7286 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.9992 Tot= 3.9992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2917 YY= -44.6967 ZZ= -61.3428 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1520 YY= 5.7470 ZZ= -10.8991 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -25.5791 XYY= -0.0000 XXY= 0.0000 XXZ= 6.0333 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3493 YYYY= -325.0815 ZZZZ= -646.9822 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.5793 XXZZ= -102.4026 YYZZ= -144.5537 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.589351801992D+02 E-N=-1.242647932463D+03 KE= 3.041021377296D+02 Symmetry A1 KE= 2.116671620745D+02 Symmetry A2 KE= 2.195573746352D+00 Symmetry B1 KE= 8.101175355987D+00 Symmetry B2 KE= 8.213822655276D+01 Exact polarizability: 23.783 -0.000 77.305 -0.000 0.000 91.790 Approx polarizability: 35.712 0.000 123.819 -0.000 0.000 173.131 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7413 -5.9645 -0.0014 -0.0013 -0.0007 8.7003 Low frequencies --- 202.2625 430.7748 445.7286 Diagonal vibrational polarizability: 5.2077782 1.9353369 7.4999173 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 B2 Frequencies -- 202.2624 430.7747 445.7286 Red. masses -- 5.2823 3.5174 5.8213 Frc consts -- 0.1273 0.3846 0.6814 IR Inten -- 2.0002 0.0000 1.7010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.23 -0.00 -0.00 0.00 0.04 0.10 2 6 0.28 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.10 -0.00 3 6 -0.00 0.00 0.00 -0.23 0.00 0.00 -0.00 0.04 -0.10 4 6 -0.30 -0.00 0.00 0.25 0.00 0.00 0.00 -0.24 -0.04 5 6 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.22 0.00 6 6 -0.30 -0.00 -0.00 -0.25 0.00 -0.00 -0.00 -0.24 0.04 7 1 -0.41 -0.00 0.00 -0.38 0.00 -0.00 -0.00 -0.38 0.27 8 8 0.31 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.42 0.00 9 1 -0.41 -0.00 -0.00 0.38 0.00 0.00 0.00 -0.38 -0.27 10 1 0.05 0.00 0.00 -0.49 -0.00 0.00 -0.00 0.13 -0.26 11 1 0.56 0.00 0.00 0.00 -0.00 -0.00 0.00 0.17 -0.00 12 1 0.05 0.00 -0.00 0.49 -0.00 -0.00 0.00 0.13 0.26 4 5 6 B1 A1 B2 Frequencies -- 501.6612 532.3572 615.6213 Red. masses -- 2.3689 8.0134 6.5402 Frc consts -- 0.3513 1.3381 1.4604 IR Inten -- 9.3844 6.2221 0.2762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.00 -0.00 -0.18 -0.13 -0.00 -0.25 0.28 2 6 0.21 0.00 0.00 0.00 0.00 -0.39 0.00 -0.11 -0.00 3 6 -0.12 0.00 0.00 0.00 0.18 -0.13 -0.00 -0.25 -0.28 4 6 0.05 -0.00 0.00 -0.00 0.21 -0.05 0.00 0.15 -0.25 5 6 0.19 -0.00 -0.00 -0.00 0.00 0.32 -0.00 0.15 0.00 6 6 0.05 0.00 -0.00 0.00 -0.21 -0.05 0.00 0.15 0.25 7 1 -0.40 -0.00 0.00 0.00 -0.03 -0.35 0.00 0.23 0.11 8 8 -0.07 -0.00 -0.00 0.00 -0.00 0.38 0.00 0.11 0.00 9 1 -0.40 -0.00 0.00 -0.00 0.03 -0.35 0.00 0.23 -0.11 10 1 -0.53 0.00 0.00 0.00 0.05 0.10 -0.00 -0.30 -0.18 11 1 -0.09 -0.00 0.00 -0.00 -0.00 -0.38 0.00 0.35 -0.00 12 1 -0.53 0.00 -0.00 -0.00 -0.05 0.10 -0.00 -0.30 0.18 7 8 9 B1 B1 A2 Frequencies -- 670.3683 706.8953 803.6344 Red. masses -- 1.4728 1.8091 1.2427 Frc consts -- 0.3900 0.5326 0.4729 IR Inten -- 15.4106 10.8213 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.16 0.00 -0.00 -0.07 0.00 -0.00 2 6 -0.15 -0.00 -0.00 0.10 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.00 -0.16 0.00 0.00 0.07 -0.00 -0.00 4 6 -0.01 0.00 -0.00 0.06 -0.00 0.00 0.07 -0.00 -0.00 5 6 0.13 0.00 -0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.00 0.06 -0.00 -0.00 -0.07 0.00 -0.00 7 1 -0.28 0.00 -0.00 0.45 -0.00 -0.00 0.57 0.00 -0.00 8 8 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.28 0.00 0.00 0.45 -0.00 0.00 -0.57 -0.00 -0.00 10 1 0.06 -0.00 0.00 0.16 0.00 -0.00 -0.40 -0.00 -0.00 11 1 0.89 0.00 -0.00 0.68 -0.00 0.00 0.00 -0.00 0.00 12 1 0.06 -0.00 -0.00 0.16 0.00 0.00 0.40 0.00 -0.00 10 11 12 A1 B1 A2 Frequencies -- 823.1241 842.8911 916.3317 Red. masses -- 5.1920 2.6846 1.2708 Frc consts -- 2.0726 1.1237 0.6287 IR Inten -- 0.0859 36.2448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 -0.16 -0.02 0.00 -0.00 0.09 -0.00 0.00 2 6 -0.00 -0.00 0.09 0.04 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.21 -0.16 -0.02 -0.00 -0.00 -0.09 0.00 0.00 4 6 -0.00 -0.24 -0.07 -0.16 -0.00 -0.00 0.07 -0.00 0.00 5 6 -0.00 -0.00 0.15 0.30 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.24 -0.07 -0.16 0.00 -0.00 -0.07 -0.00 0.00 7 1 -0.00 0.30 -0.14 0.52 0.00 -0.00 0.42 0.00 -0.00 8 8 0.00 -0.00 0.24 -0.08 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 -0.30 -0.14 0.52 -0.00 -0.00 -0.42 -0.00 -0.00 10 1 0.00 -0.05 -0.45 0.35 -0.00 -0.00 0.56 0.00 -0.00 11 1 0.00 0.00 0.08 -0.26 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.05 -0.45 0.35 -0.00 -0.00 -0.56 -0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 929.3648 982.1384 1031.2959 Red. masses -- 1.1396 5.0386 2.2903 Frc consts -- 0.5799 2.8635 1.4352 IR Inten -- 0.3211 28.7631 8.1236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 0.00 0.19 -0.08 -0.00 -0.16 0.01 2 6 0.02 0.00 -0.00 0.00 0.00 0.27 0.00 0.00 0.23 3 6 -0.06 -0.00 0.00 -0.00 -0.19 -0.08 0.00 0.16 0.01 4 6 0.04 -0.00 -0.00 0.00 0.30 -0.11 -0.00 0.01 -0.08 5 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 6 6 0.04 0.00 0.00 0.00 -0.30 -0.11 0.00 -0.01 -0.08 7 1 -0.36 0.00 0.00 0.00 -0.46 0.17 -0.00 0.18 -0.43 8 8 0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 0.00 0.01 9 1 -0.36 -0.00 -0.00 -0.00 0.46 0.17 0.00 -0.18 -0.43 10 1 0.57 -0.00 -0.00 0.00 -0.19 -0.04 -0.00 0.34 -0.28 11 1 -0.25 0.00 -0.00 -0.00 -0.00 0.27 -0.00 0.00 0.24 12 1 0.57 0.00 0.00 -0.00 0.19 -0.04 0.00 -0.34 -0.28 16 17 18 B2 B2 A1 Frequencies -- 1075.9327 1161.4362 1178.1567 Red. masses -- 1.5866 1.0756 1.1357 Frc consts -- 1.0822 0.8549 0.9288 IR Inten -- 4.1696 4.8331 16.8218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.03 0.00 -0.02 -0.02 0.00 0.04 0.04 2 6 -0.00 0.11 -0.00 0.00 0.05 -0.00 -0.00 0.00 0.01 3 6 0.00 -0.06 -0.03 -0.00 -0.02 0.02 -0.00 -0.04 0.04 4 6 -0.00 -0.07 0.08 0.00 0.01 0.02 -0.00 0.00 -0.04 5 6 0.00 0.09 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.01 6 6 -0.00 -0.07 -0.08 0.00 0.01 -0.02 -0.00 -0.00 -0.04 7 1 -0.00 0.16 -0.49 0.00 -0.09 0.15 -0.00 0.22 -0.43 8 8 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 9 1 0.00 0.16 0.49 0.00 -0.09 -0.15 0.00 -0.22 -0.43 10 1 -0.00 0.07 -0.27 -0.00 -0.24 0.41 0.00 -0.27 0.44 11 1 -0.00 0.52 -0.00 0.00 0.70 -0.00 0.00 0.00 0.01 12 1 0.00 0.07 0.27 -0.00 -0.24 -0.41 -0.00 0.27 0.44 19 20 21 B2 B2 A1 Frequencies -- 1250.6930 1353.0742 1428.6024 Red. masses -- 2.6879 1.7862 2.2413 Frc consts -- 2.4772 1.9267 2.6951 IR Inten -- 2.1387 14.3107 25.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 -0.00 -0.03 -0.00 -0.10 0.01 2 6 -0.00 0.06 0.00 -0.00 0.15 -0.00 0.00 -0.00 0.05 3 6 0.00 -0.05 0.08 0.00 -0.00 0.03 -0.00 0.10 0.01 4 6 -0.00 -0.10 -0.03 -0.00 -0.08 -0.13 0.00 -0.09 -0.14 5 6 0.00 0.33 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.11 6 6 -0.00 -0.10 0.03 -0.00 -0.08 0.13 0.00 0.09 -0.14 7 1 0.00 -0.38 0.51 -0.00 0.19 -0.34 0.00 -0.24 0.42 8 8 -0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.13 9 1 0.00 -0.38 -0.51 0.00 0.19 0.34 -0.00 0.24 0.42 10 1 -0.00 0.07 -0.14 -0.00 -0.21 0.41 0.00 -0.13 0.43 11 1 0.00 -0.02 0.00 0.00 -0.46 0.00 -0.00 0.00 0.07 12 1 0.00 0.07 0.14 -0.00 -0.21 -0.41 0.00 0.13 0.43 22 23 24 B2 B2 A1 Frequencies -- 1501.7870 1563.6325 1590.7714 Red. masses -- 3.0110 4.5522 4.7033 Frc consts -- 4.0011 6.5575 7.0124 IR Inten -- 27.2294 25.2202 87.6084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.23 0.00 -0.21 -0.05 -0.00 -0.11 -0.24 2 6 0.00 0.04 -0.00 -0.00 0.38 0.00 -0.00 -0.00 0.15 3 6 -0.00 0.04 -0.23 0.00 -0.21 0.05 0.00 0.11 -0.24 4 6 0.00 -0.03 0.17 -0.00 0.14 0.09 -0.00 -0.04 0.08 5 6 -0.00 0.11 0.00 0.00 -0.18 0.00 0.00 0.00 0.32 6 6 0.00 -0.03 -0.17 -0.00 0.14 -0.09 0.00 0.04 0.08 7 1 -0.00 -0.20 0.09 -0.00 -0.09 0.29 -0.00 -0.01 0.24 8 8 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.21 9 1 -0.00 -0.20 -0.09 -0.00 -0.09 -0.29 0.00 0.01 0.24 10 1 0.00 -0.30 0.35 0.00 -0.06 -0.23 -0.00 -0.27 0.44 11 1 -0.00 -0.55 0.00 0.00 -0.61 0.00 0.00 0.00 0.17 12 1 0.00 -0.30 -0.35 0.00 -0.06 0.23 -0.00 0.27 0.44 25 26 27 A1 A1 B2 Frequencies -- 1667.7317 3086.0020 3088.1096 Red. masses -- 6.8312 1.0820 1.0870 Frc consts -- 11.1943 6.0712 6.1077 IR Inten -- 401.7510 41.9527 87.6517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.23 -0.00 0.05 -0.03 0.00 -0.05 0.03 2 6 -0.00 -0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.00 3 6 0.00 -0.07 0.23 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 4 6 -0.00 -0.04 -0.28 -0.00 0.01 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.45 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.04 -0.28 0.00 -0.01 -0.01 0.00 0.01 0.01 7 1 -0.00 -0.27 0.28 -0.00 0.15 0.09 0.00 -0.15 -0.08 8 8 -0.00 -0.00 -0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.27 0.28 0.00 -0.15 0.09 0.00 -0.15 0.08 10 1 -0.00 0.19 -0.22 0.00 0.57 0.32 0.00 0.60 0.34 11 1 0.00 -0.00 -0.11 -0.00 -0.00 -0.27 0.00 -0.00 0.00 12 1 -0.00 -0.19 -0.22 0.00 -0.57 0.32 -0.00 0.60 -0.34 28 29 30 B2 A1 A1 Frequencies -- 3140.5869 3141.2307 3156.3424 Red. masses -- 1.0914 1.0886 1.0944 Frc consts -- 6.3427 6.3288 6.4241 IR Inten -- 144.7590 73.8835 37.8136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.07 3 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 4 6 0.00 -0.05 0.03 -0.00 0.05 -0.03 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 -0.00 0.02 0.01 7 1 0.00 0.59 0.34 -0.00 0.53 0.30 -0.00 -0.27 -0.16 8 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.00 0.59 -0.34 0.00 -0.53 0.30 -0.00 0.27 -0.16 10 1 0.00 0.15 0.09 -0.00 -0.05 -0.03 -0.00 0.22 0.12 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.50 0.00 -0.00 0.82 12 1 -0.00 0.15 -0.09 -0.00 0.05 -0.03 0.00 -0.22 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 93.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 316.600737 674.936046 991.536783 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27357 0.12833 0.08735 Rotational constants (GHZ): 5.70037 2.67394 1.82015 Zero-point vibrational energy 238167.8 (Joules/Mol) 56.92346 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 291.01 619.79 641.30 721.78 765.94 (Kelvin) 885.74 964.51 1017.06 1156.25 1184.29 1212.73 1318.40 1337.15 1413.08 1483.80 1548.03 1671.05 1695.10 1799.47 1946.77 2055.44 2160.74 2249.72 2288.77 2399.49 4440.07 4443.10 4518.60 4519.53 4541.27 Zero-point correction= 0.090713 (Hartree/Particle) Thermal correction to Energy= 0.095958 Thermal correction to Enthalpy= 0.096902 Thermal correction to Gibbs Free Energy= 0.062536 Sum of electronic and zero-point Energies= -306.793445 Sum of electronic and thermal Energies= -306.788200 Sum of electronic and thermal Enthalpies= -306.787256 Sum of electronic and thermal Free Energies= -306.821622 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.215 20.597 72.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.503 Rotational 0.889 2.981 25.474 Vibrational 58.437 14.635 7.353 Vibration 1 0.639 1.837 2.112 Vibration 2 0.792 1.403 0.856 Vibration 3 0.805 1.370 0.809 Vibration 4 0.857 1.246 0.654 Vibration 5 0.887 1.178 0.582 Vibration 6 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.171964D-28 -28.764563 -66.232855 Total V=0 0.913322D+13 12.960624 29.842940 Vib (Bot) 0.591783D-41 -41.227837 -94.930604 Vib (Bot) 1 0.984967D+00 -0.006578 -0.015147 Vib (Bot) 2 0.404232D+00 -0.393369 -0.905765 Vib (Bot) 3 0.386065D+00 -0.413340 -0.951750 Vib (Bot) 4 0.327134D+00 -0.485274 -1.117386 Vib (Bot) 5 0.299756D+00 -0.523232 -1.204786 Vib (Bot) 6 0.238646D+00 -0.622245 -1.432773 Vib (V=0) 0.314304D+01 0.497350 1.145191 Vib (V=0) 1 0.160461D+01 0.205369 0.472880 Vib (V=0) 2 0.114296D+01 0.058033 0.133626 Vib (V=0) 3 0.113170D+01 0.053732 0.123722 Vib (V=0) 4 0.109751D+01 0.040408 0.093043 Vib (V=0) 5 0.108297D+01 0.034616 0.079707 Vib (V=0) 6 0.105403D+01 0.022854 0.052623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352709D+08 7.547417 17.378569 Rotational 0.823867D+05 4.915857 11.319180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172340 0.000000000 -0.000127722 2 6 0.000017067 -0.000000000 -0.000009862 3 6 0.000024591 -0.000000000 0.000213094 4 6 -0.000191461 0.000000000 -0.000262770 5 6 -0.000046771 0.000000000 0.000027025 6 6 0.000132045 -0.000000000 0.000297102 7 1 -0.000001422 0.000000000 -0.000045978 8 8 0.000216545 -0.000000000 -0.000125124 9 1 0.000039124 -0.000000000 0.000024193 10 1 -0.000025459 0.000000000 -0.000073518 11 1 -0.000042900 0.000000000 0.000024789 12 1 0.000050981 -0.000000000 0.000058772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297102 RMS 0.000103828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000250096 RMS 0.000064938 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01100 0.01312 0.01620 0.01699 0.02048 Eigenvalues --- 0.02201 0.02685 0.03068 0.04712 0.10069 Eigenvalues --- 0.10736 0.10920 0.12225 0.12587 0.17373 Eigenvalues --- 0.18983 0.20591 0.21071 0.30420 0.31423 Eigenvalues --- 0.33757 0.34171 0.34837 0.35220 0.35294 Eigenvalues --- 0.38659 0.43748 0.43887 0.50315 0.66948 Angle between quadratic step and forces= 25.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027723 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.78D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65487 0.00001 0.00000 0.00006 0.00006 2.65494 R2 2.62371 0.00008 0.00000 0.00017 0.00017 2.62388 R3 2.06740 -0.00007 0.00000 -0.00026 -0.00026 2.06714 R4 2.65487 0.00001 0.00000 0.00006 0.00006 2.65494 R5 2.05783 0.00005 0.00000 0.00015 0.00015 2.05798 R6 2.62371 0.00008 0.00000 0.00017 0.00017 2.62388 R7 2.06740 -0.00007 0.00000 -0.00026 -0.00026 2.06714 R8 2.74376 -0.00008 0.00000 -0.00032 -0.00032 2.74344 R9 2.06079 0.00005 0.00000 0.00021 0.00021 2.06099 R10 2.74376 -0.00008 0.00000 -0.00032 -0.00032 2.74344 R11 2.39266 0.00025 0.00000 0.00035 0.00035 2.39300 R12 2.06079 0.00005 0.00000 0.00021 0.00021 2.06099 A1 2.12511 -0.00004 0.00000 -0.00026 -0.00026 2.12485 A2 2.08002 -0.00000 0.00000 0.00002 0.00002 2.08004 A3 2.07806 0.00005 0.00000 0.00024 0.00024 2.07830 A4 2.05051 -0.00005 0.00000 -0.00011 -0.00011 2.05040 A5 2.11634 0.00002 0.00000 0.00005 0.00005 2.11639 A6 2.11634 0.00002 0.00000 0.00005 0.00005 2.11639 A7 2.12511 -0.00004 0.00000 -0.00026 -0.00026 2.12485 A8 2.08002 -0.00000 0.00000 0.00002 0.00002 2.08004 A9 2.07806 0.00005 0.00000 0.00024 0.00024 2.07830 A10 2.14370 0.00015 0.00000 0.00071 0.00071 2.14441 A11 2.10383 -0.00008 0.00000 -0.00052 -0.00052 2.10331 A12 2.03566 -0.00007 0.00000 -0.00018 -0.00018 2.03547 A13 1.97824 -0.00017 0.00000 -0.00078 -0.00078 1.97746 A14 2.15247 0.00008 0.00000 0.00039 0.00039 2.15286 A15 2.15247 0.00008 0.00000 0.00039 0.00039 2.15286 A16 2.14370 0.00015 0.00000 0.00071 0.00071 2.14441 A17 2.10383 -0.00008 0.00000 -0.00052 -0.00052 2.10331 A18 2.03566 -0.00007 0.00000 -0.00018 -0.00018 2.03547 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-3.993059D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4049 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3884 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.094 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4049 -DE/DX = 0.0 ! ! R5 R(2,11) 1.089 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3884 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.094 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4519 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4519 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.2661 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.7598 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.1763 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.0638 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.4857 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.2571 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.2571 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.7598 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.1763 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.0638 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.825 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 120.5405 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 116.6345 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 113.3447 -DE/DX = -0.0002 ! ! A14 A(4,5,8) 123.3277 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 123.3277 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 122.825 -DE/DX = 0.0001 ! ! A17 A(1,6,7) 120.5405 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 116.6345 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157341D+01 0.399921D+01 0.133399D+02 x -0.136234D+01 -0.346271D+01 -0.115504D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.787188D+00 0.200083D+01 0.667406D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642928D+02 0.952721D+01 0.106004D+02 aniso 0.620459D+02 0.919426D+01 0.102300D+02 xx 0.881644D+02 0.130646D+02 0.145364D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237831D+02 0.352429D+01 0.392130D+01 zx -0.627472D+01 -0.929818D+00 -0.103456D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.809309D+02 0.119927D+02 0.133437D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00640825 0.00000002 0.04963577 6 2.27591915 -0.00000000 1.42719615 6 4.54543005 -0.00000002 0.04963577 6 4.56844853 -0.00000002 -2.57397043 6 2.27591915 -0.00000000 -4.08146574 6 -0.01661022 0.00000002 -2.57397043 1 -1.80062463 0.00000004 -3.60554374 8 2.27591915 -0.00000000 -6.47412083 1 6.35246293 -0.00000004 -3.60554374 1 6.34362102 -0.00000004 1.06976115 1 2.27591915 -0.00000000 3.48502432 1 -1.79178272 0.00000004 1.06976115 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157341D+01 0.399921D+01 0.133399D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157341D+01 0.399921D+01 0.133399D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.642928D+02 0.952721D+01 0.106004D+02 aniso 0.620459D+02 0.919426D+01 0.102300D+02 xx 0.773052D+02 0.114554D+02 0.127459D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237831D+02 0.352429D+01 0.392130D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.917901D+02 0.136019D+02 0.151341D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C6H5O1(1-)\KDEGLOPPER\14-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C6H5O(-1) Phenoxide\\-1,1\C,-0.0210458901,0.0000000106,0.0160 772879\C,-0.0513718325,-0.0000000001,1.4206484\C,1.1806634662,-0.00000 00109,2.0957992681\C,2.3888605723,-0.0000000113,1.4117443703\C,2.47262 68894,-0.0000000006,-0.0377738835\C,1.1749628998,0.0000000104,-0.68907 11537\H,1.1752975271,0.0000000187,-1.7795936254\O,3.5689109795,-0.0000 000009,-0.6712310767\H,3.3338334495,-0.0000000199,1.9560472591\H,1.189 3273902,-0.0000000194,3.1897864124\H,-0.994242493,0.0000000002,1.96545 99206\H,-0.9645267269,0.0000000192,-0.5377519694\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-306.8841584\RMSD=2.211e-09\RMSF=1.038e-04\ZeroPoin t=0.0907133\Thermal=0.0959583\ETot=-306.7882001\HTot=-306.7872559\GTot =-306.8216223\Dipole=-1.3623363,0.,0.787188\DipoleDeriv=0.2312387,0.,- 0.2399654,0.,-0.1215797,0.,0.0269585,0.,0.5173984,-0.333074,0.,-0.1375 269,0.,-0.3080833,0.,-0.1375269,0.,-0.491617,0.538193,0.,0.2038892,0., -0.1215797,0.,-0.0630348,0.,0.2104441,-0.1632411,0.,-0.0292761,0.,-0.2 890913,0.,0.6314726,0.,-0.2675985,1.3381736,0.,-0.7220928,0.,0.2124345 ,0.,-0.7220928,0.,0.5057347,-0.5021185,0.,0.4361413,0.,-0.2890913,0.,- 0.2246074,0.,0.0712789,0.0208888,0.,0.0139695,0.,0.0934429,0.,-0.00889 49,0.,-0.2586283,-1.5382255,0.,0.6245808,0.,-0.5461308,0.,0.6245808,0. ,-0.8181999,-0.1911158,0.,-0.1310959,0.,0.0934429,0.,-0.1082315,0.,-0. 0466237,0.0391791,0.,0.0038967,0.,0.0803283,0.,0.0079399,0.,-0.3185149 ,-0.2054665,0.,0.1272511,0.,0.1155792,0.,0.1272511,0.,-0.0587697,-0.23 44317,0.,-0.1497714,0.,0.0803283,0.,-0.1538145,0.,-0.0449041\Polar=88. 1644437,-0.0000003,23.7830565,-6.2747239,-0.0000004,80.9308522\Quadrup ole=-5.0053992,3.8304144,1.1749848,0.,5.3611271,0.\PG=C02V [C2(H1C1C1O 1),SGV(C4H4)]\NImag=0\\0.70303585,0.,0.12149111,0.00234564,0.,0.677331 59,-0.11350131,0.,0.03144367,0.69868905,0.,-0.04787542,0.,0.,0.0828166 1,-0.02355027,0.,-0.32457597,-0.03446413,0.,0.65895830,0.01610722,0.,- 0.06711076,-0.27535175,0.,-0.06184809,0.68171219,0.,0.00641674,0.,0.,- 0.04787542,0.,0.,0.12149111,-0.02280879,0.,-0.03572305,-0.11684202,0., -0.16272553,-0.00994547,0.,0.69865525,-0.01312873,0.,0.02803200,-0.058 71620,0.,-0.02003350,-0.31016747,0.,0.13339705,0.74124556,0.,-0.003027 52,0.,0.,0.00849821,0.,0.,-0.04706484,0.,0.,0.10254114,0.00599083,0.,- 0.03177969,0.01961946,0.,0.04475603,0.07929427,0.,-0.18401866,-0.01060 475,0.,0.59825494,-0.04439524,0.,0.02301272,-0.01089635,0.,-0.02883845 ,0.03109357,0.,0.03255719,-0.12245037,0.,0.00289118,0.75729054,0.,-0.0 0254328,0.,0.,-0.00495067,0.,0.,-0.00254328,0.,0.,-0.06963362,0.,0.,0. 19353255,-0.01095510,0.,0.06312446,-0.02883845,0.,-0.04414173,0.066525 01,0.,-0.01236435,-0.03715432,0.,-0.22713589,-0.12577052,0.,0.61230049 ,-0.30750128,0.,0.08083108,0.01913049,0.,0.06449085,-0.04184864,0.,-0. 01056353,0.02612629,0.,-0.03859727,-0.18620439,0.,-0.03385710,0.643091 47,0.,-0.04706484,0.,0.,0.00849821,0.,0.,-0.00302752,0.,0.,0.00532773, 0.,0.,-0.06963362,0.,0.,0.10254114,0.13493386,0.,-0.18668485,0.0248378 9,0.,-0.03309067,0.01147764,0.,-0.00305978,-0.02947321,0.,-0.01311002, -0.07390260,0.,-0.16338186,-0.06718147,0.,0.69640903,0.00362472,0.,0.0 2918991,-0.00408078,0.,0.00123813,-0.00164191,0.,-0.00002514,-0.005227 80,0.,-0.00176107,0.00564939,0.,-0.02852267,-0.05677594,0.,-0.00220370 ,0.05389216,0.,-0.00143969,0.,0.,0.00674331,0.,0.,0.00032448,0.,0.,0.0 0456706,0.,0.,0.00471146,0.,0.,-0.02787804,0.,0.,0.02176794,-0.0038091 3,0.,-0.01348101,0.00363836,0.,0.00204628,-0.00086717,0.,0.00083695,-0 .00409478,0.,-0.00041415,0.00806326,0.,-0.01658011,-0.00293331,0.,-0.3 2367694,0.00005876,0.,0.34799279,0.00521153,0.,-0.01319649,-0.00269150 ,0.,0.00933735,-0.00108036,0.,-0.00362312,-0.00593444,0.,0.03504065,-0 .42516100,0.,0.19129471,-0.07531597,0.,0.02021958,0.00305906,0.,-0.001 03697,0.50261205,0.,0.00553889,0.,0.,-0.00062489,0.,0.,0.00553889,0.,0 .,0.01875087,0.,0.,-0.07062333,0.,0.,0.01875087,0.,0.,-0.00385855,0.,0 .,0.03322670,0.00000356,0.,-0.01077530,0.00933735,0.,0.00807273,-0.016 82318,0.,-0.00448342,0.06021160,0.,-0.04346358,0.19129471,0.,-0.204633 72,-0.00495136,0.,0.02591795,0.00283390,0.,0.00443107,-0.24324626,0.,0 .22219428,0.00060482,0.,0.00042786,-0.00159159,0.,0.00507315,-0.020196 27,0.,-0.01753972,-0.25489262,0.,-0.11712917,-0.00218442,0.,0.00354780 ,0.00091897,0.,-0.00055174,0.00001735,0.,-0.00018290,0.00331145,0.,-0. 00089149,0.27459695,0.,0.00032448,0.,0.,0.00674331,0.,0.,-0.00143969,0 .,0.,-0.02787804,0.,0.,0.00471146,0.,0.,0.00456706,0.,0.,-0.00093822,0 .,0.,-0.00385855,0.,0.,0.02176794,0.00126989,0.,-0.00140978,0.00267292 ,0.,-0.00044291,0.01545932,0.,0.01033997,-0.11639957,0.,-0.12556027,-0 .03303813,0.,-0.00874631,0.00178197,0.,-0.00656092,-0.00200296,0.,-0.0 0124259,0.00297938,0.,0.00417868,0.12727458,0.,0.12728801,-0.00515331, 0.,-0.00136639,0.00583203,0.,-0.02865901,-0.06048190,0.,-0.00276967,0. 00490801,0.,0.02976202,-0.00456158,0.,-0.00111211,-0.00040337,0.,0.000 59625,0.00026927,0.,0.00002876,-0.00028428,0.,0.00198770,0.00095672,0. ,-0.00063174,0.05785294,0.,0.00532056,0.,0.,0.00073958,0.,0.,-0.032358 36,0.,0.,0.00252405,0.,0.,0.00905348,0.,0.,0.00015038,0.,0.,-0.0011020 9,0.,0.,-0.00125291,0.,0.,-0.00458993,0.,0.,0.02391319,-0.00456737,0., 0.00055485,0.00402940,0.,-0.01422197,-0.00356863,0.,-0.31207200,-0.003 14602,0.,-0.01624183,0.00282631,0.,0.00399793,0.00005616,0.,0.00104677 ,0.00005693,0.,-0.00021928,0.00130266,0.,-0.00240601,0.00090817,0.,0.0 0157276,0.00318901,0.,0.33807482,0.00168201,0.,-0.00276870,-0.25825756 ,0.,0.11575878,-0.01984328,0.,0.01878111,-0.00216509,0.,-0.00502702,0. 00069821,0.,-0.00125940,0.00126535,0.,0.00018187,-0.00008505,0.,0.0000 2934,-0.00042607,0.,0.00067937,-0.00140685,0.,0.00081017,0.00108968,0. ,-0.00081746,0.27630976,0.,-0.00478270,0.,0.,-0.01345244,0.,0.,-0.0047 8270,0.,0.,0.00524457,0.,0.,-0.00113466,0.,0.,0.00524457,0.,0.,0.00169 227,0.,0.,-0.00033509,0.,0.,0.00169227,0.,0.,-0.00310992,0.,0.,0.01683 377,0.03118844,0.,-0.01061362,0.11575878,0.,-0.12480918,-0.01517603,0. ,0.01091168,-0.00179546,0.,-0.00152742,-0.00125940,0.,-0.00075364,-0.0 0304969,0.,-0.00495786,0.00157206,0.,-0.00092295,0.00067937,0.,0.00035 712,-0.00073255,0.,0.00039885,0.00080672,0.,0.00114904,-0.12720315,0., 0.12966815,-0.24658627,0.,-0.11084052,0.00143546,0.,0.00149518,0.00169 860,0.,-0.00061788,0.00040285,0.,0.00052088,0.00112163,0.,0.00610215,- 0.02248297,0.,-0.01893437,0.00129953,0.,0.00110576,-0.00330048,0.,-0.0 0043590,-0.00013452,0.,-0.00017582,-0.00002422,0.,-0.00026915,0.001138 89,0.,-0.00078910,0.26543150,0.,-0.03235836,0.,0.,0.00073958,0.,0.,0.0 0532056,0.,0.,0.00015038,0.,0.,0.00905348,0.,0.,0.00252405,0.,0.,-0.00 458993,0.,0.,-0.00125291,0.,0.,-0.00110209,0.,0.,0.00071196,0.,0.,-0.0 0310992,0.,0.,0.02391319,-0.11004156,0.,-0.12596762,-0.03119322,0.,-0. 00982539,0.00258310,0.,-0.00629706,0.00106096,0.,0.00024055,0.00216374 ,0.,-0.00168528,0.01397366,0.,0.01114915,-0.00043414,0.,0.00122995,0.0 0024914,0.,0.00061019,-0.00020398,0.,0.00018450,-0.00183155,0.,-0.0012 3507,0.00083508,0.,0.00109984,0.12283878,0.,0.13049626\\0.00017234,0., 0.00012772,-0.00001707,0.,0.00000986,-0.00002459,0.,-0.00021309,0.0001 9146,0.,0.00026277,0.00004677,0.,-0.00002703,-0.00013204,0.,-0.0002971 0,0.00000142,0.,0.00004598,-0.00021654,0.,0.00012512,-0.00003912,0.,-0 .00002419,0.00002546,0.,0.00007352,0.00004290,0.,-0.00002479,-0.000050 98,0.,-0.00005877\\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 16:40:56 2025.