Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128778/Gau-185088.inp" -scrdir="/scratch/webmo-1704971/128778/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 185089. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; -------------------------------- C4H4O furan C2v (B3LYP/6-31G(d)) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 O 3 B4 1 A3 2 D2 0 C 5 B5 3 A4 1 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 6 B8 7 A7 1 D6 0 Variables: B1 1.07775 B2 1.3552 B3 1.07613 B4 1.3627 B5 1.3627 B6 1.43299 B7 1.07775 B8 1.07613 A1 126.38115 A2 133.55828 A3 110.43256 A4 106.79157 A5 127.4472 A6 127.4472 A7 133.55828 D1 0. D2 180. D3 0. D4 180. D5 0. D6 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0778 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,7) 1.433 estimate D2E/DX2 ! ! R4 R(3,4) 1.0761 estimate D2E/DX2 ! ! R5 R(3,5) 1.3627 estimate D2E/DX2 ! ! R6 R(5,6) 1.3627 estimate D2E/DX2 ! ! R7 R(6,7) 1.3552 estimate D2E/DX2 ! ! R8 R(6,9) 1.0761 estimate D2E/DX2 ! ! R9 R(7,8) 1.0778 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3811 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.4472 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.1717 estimate D2E/DX2 ! ! A4 A(1,3,4) 133.5583 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.4326 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.0092 estimate D2E/DX2 ! ! A7 A(3,5,6) 106.7916 estimate D2E/DX2 ! ! A8 A(5,6,7) 110.4326 estimate D2E/DX2 ! ! A9 A(5,6,9) 116.0092 estimate D2E/DX2 ! ! A10 A(7,6,9) 133.5583 estimate D2E/DX2 ! ! A11 A(1,7,6) 106.1717 estimate D2E/DX2 ! ! A12 A(1,7,8) 127.4472 estimate D2E/DX2 ! ! A13 A(6,7,8) 126.3811 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,7,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,5,6,7) 0.0 estimate D2E/DX2 ! ! D12 D(3,5,6,9) 180.0 estimate D2E/DX2 ! ! D13 D(5,6,7,1) 0.0 estimate D2E/DX2 ! ! D14 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(9,6,7,1) 180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,8) 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= 48 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 1 0 0.000000 0.000000 1.077753 3 6 0 1.091057 0.000000 -0.803842 4 1 0 2.150643 0.000000 -0.615853 5 8 0 0.716622 0.000000 -2.114088 6 6 0 -0.645929 0.000000 -2.134137 7 6 0 -1.137668 0.000000 -0.871299 8 1 0 -2.178181 0.000000 -0.590437 9 1 0 -1.103549 0.000000 -3.108121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077753 0.000000 3 C 1.355200 2.175041 0.000000 4 H 2.237083 2.737438 1.076133 0.000000 5 O 2.232245 3.271299 1.362698 2.073915 0.000000 6 C 2.229745 3.276196 2.187876 3.182137 1.362698 7 C 1.432986 2.256787 2.229745 3.298217 2.232245 8 H 2.256787 2.743598 3.276196 4.328898 3.271299 9 H 3.298217 4.328898 3.182137 4.098922 2.073915 6 7 8 9 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.175041 1.077753 0.000000 9 H 1.076133 2.237083 2.737438 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 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 0.716493 -0.955941 2 1 0 0.000000 1.371799 -1.811584 3 6 0 -0.000000 1.093938 0.345636 4 1 0 -0.000000 2.049461 0.840649 5 8 0 -0.000000 -0.000000 1.158191 6 6 0 -0.000000 -1.093938 0.345636 7 6 0 -0.000000 -0.716493 -0.955941 8 1 0 -0.000000 -1.371799 -1.811584 9 1 0 -0.000000 -2.049461 0.840649 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4816165 9.3174906 4.6994186 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0887305181 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 83 RedAO= T EigKep= 1.13D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 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) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7726342. 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) = -230.020468115 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21070 -10.23043 -10.23041 -10.18275 -10.18233 Alpha occ. eigenvalues -- -1.10404 -0.79386 -0.74046 -0.59379 -0.56632 Alpha occ. eigenvalues -- -0.53739 -0.44251 -0.44233 -0.40803 -0.39352 Alpha occ. eigenvalues -- -0.36655 -0.27370 -0.22506 Alpha virt. eigenvalues -- 0.02081 0.08016 0.11862 0.14223 0.15641 Alpha virt. eigenvalues -- 0.16742 0.19702 0.20690 0.31595 0.37949 Alpha virt. eigenvalues -- 0.43545 0.51493 0.53308 0.58251 0.58339 Alpha virt. eigenvalues -- 0.58467 0.59501 0.61525 0.63157 0.67523 Alpha virt. eigenvalues -- 0.68035 0.80224 0.83064 0.84468 0.90944 Alpha virt. eigenvalues -- 0.90955 0.98261 0.99040 1.01632 1.03806 Alpha virt. eigenvalues -- 1.13657 1.14304 1.34778 1.37661 1.38685 Alpha virt. eigenvalues -- 1.39415 1.53554 1.55483 1.56825 1.57578 Alpha virt. eigenvalues -- 1.68219 1.84373 1.93750 2.02115 2.05973 Alpha virt. eigenvalues -- 2.09009 2.19927 2.22563 2.26473 2.26497 Alpha virt. eigenvalues -- 2.32487 2.40099 2.57950 2.62612 2.63155 Alpha virt. eigenvalues -- 2.70724 2.78661 2.94052 2.95803 3.10636 Alpha virt. eigenvalues -- 3.93883 4.15080 4.15572 4.28867 4.46384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.907065 0.362993 0.595169 -0.046351 -0.058499 -0.054216 2 H 0.362993 0.568642 -0.041099 -0.000600 0.003521 0.006103 3 C 0.595169 -0.041099 4.825885 0.376180 0.321924 -0.115903 4 H -0.046351 -0.000600 0.376180 0.546719 -0.039758 0.006028 5 O -0.058499 0.003521 0.321924 -0.039758 7.940535 0.321924 6 C -0.054216 0.006103 -0.115903 0.006028 0.321924 4.825885 7 C 0.502717 -0.036628 -0.054216 0.003816 -0.058499 0.595169 8 H -0.036628 -0.002145 0.006103 -0.000124 0.003521 -0.041099 9 H 0.003816 -0.000124 0.006028 -0.000164 -0.039758 0.376180 7 8 9 1 C 0.502717 -0.036628 0.003816 2 H -0.036628 -0.002145 -0.000124 3 C -0.054216 0.006103 0.006028 4 H 0.003816 -0.000124 -0.000164 5 O -0.058499 0.003521 -0.039758 6 C 0.595169 -0.041099 0.376180 7 C 4.907065 0.362993 -0.046351 8 H 0.362993 0.568642 -0.000600 9 H -0.046351 -0.000600 0.546719 Mulliken charges: 1 1 C -0.176065 2 H 0.139337 3 C 0.079928 4 H 0.154255 5 O -0.394911 6 C 0.079928 7 C -0.176065 8 H 0.139337 9 H 0.154255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036728 3 C 0.234183 5 O -0.394911 6 C 0.234183 7 C -0.036728 Electronic spatial extent (au): = 289.0075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6322 Tot= 0.6322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9903 YY= -23.6637 ZZ= -27.6614 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5519 YY= 3.7747 ZZ= -0.2229 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.3661 XYY= 0.0000 XXY= -0.0000 XXZ= 2.9776 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.0784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.2800 YYYY= -160.5740 ZZZZ= -160.6572 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.7953 XXZZ= -34.3736 YYZZ= -47.4875 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.610887305181D+02 E-N=-8.578468060540D+02 KE= 2.279496318274D+02 Symmetry A1 KE= 1.428922823924D+02 Symmetry A2 KE= 2.437221756367D+00 Symmetry B1 KE= 6.318228193349D+00 Symmetry B2 KE= 7.630189948520D+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 -0.002364645 -0.000000000 0.002995351 2 1 -0.000313426 0.000000000 0.002523510 3 6 0.001557753 0.000000000 -0.002024762 4 1 0.002430237 0.000000000 -0.000309817 5 8 0.002105700 -0.000000000 -0.002749444 6 6 0.001548852 0.000000000 -0.002031579 7 6 -0.002275629 -0.000000000 0.003063525 8 1 -0.002354637 0.000000000 0.000960220 9 1 -0.000334205 0.000000000 -0.002427004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063525 RMS 0.001711725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006040615 RMS 0.001727425 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01990 0.02169 0.02250 0.02420 0.02562 Eigenvalues --- 0.02585 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22904 0.36267 0.36267 0.36466 Eigenvalues --- 0.36466 0.38650 0.45927 0.49498 0.52881 Eigenvalues --- 0.53811 RFO step: Lambda=-2.55136172D-04 EMin= 1.98996205D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00587327 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 3.72D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03666 0.00252 0.00000 0.00695 0.00695 2.04361 R2 2.56096 0.00604 0.00000 0.01127 0.01127 2.57223 R3 2.70795 0.00219 0.00000 0.00577 0.00578 2.71373 R4 2.03360 0.00234 0.00000 0.00641 0.00641 2.04001 R5 2.57513 0.00166 0.00000 0.00294 0.00293 2.57806 R6 2.57513 0.00166 0.00000 0.00294 0.00293 2.57806 R7 2.56096 0.00604 0.00000 0.01127 0.01127 2.57223 R8 2.03360 0.00234 0.00000 0.00641 0.00641 2.04001 R9 2.03666 0.00252 0.00000 0.00695 0.00695 2.04361 A1 2.20577 0.00067 0.00000 0.00315 0.00315 2.20892 A2 2.22437 0.00003 0.00000 -0.00083 -0.00084 2.22354 A3 1.85305 -0.00069 0.00000 -0.00232 -0.00231 1.85073 A4 2.33103 0.00031 0.00000 0.00281 0.00281 2.33384 A5 1.92741 0.00086 0.00000 0.00364 0.00364 1.93105 A6 2.02474 -0.00117 0.00000 -0.00645 -0.00645 2.01829 A7 1.86386 -0.00034 0.00000 -0.00265 -0.00266 1.86121 A8 1.92741 0.00086 0.00000 0.00364 0.00364 1.93105 A9 2.02474 -0.00117 0.00000 -0.00645 -0.00645 2.01829 A10 2.33103 0.00031 0.00000 0.00281 0.00281 2.33384 A11 1.85305 -0.00069 0.00000 -0.00232 -0.00231 1.85073 A12 2.22437 0.00003 0.00000 -0.00083 -0.00084 2.22354 A13 2.20577 0.00067 0.00000 0.00315 0.00315 2.20892 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.006041 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.015607 0.001800 NO RMS Displacement 0.005875 0.001200 NO Predicted change in Energy=-1.276440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001582 0.000000 0.004580 2 1 0 -0.002485 0.000000 1.086012 3 6 0 1.092407 0.000000 -0.805334 4 1 0 2.156284 0.000000 -0.622199 5 8 0 0.719288 0.000000 -2.117570 6 6 0 -0.644841 -0.000000 -2.135829 7 6 0 -1.141677 -0.000000 -0.868578 8 1 0 -2.185507 -0.000000 -0.585886 9 1 0 -1.098893 -0.000000 -3.115222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081432 0.000000 3 C 1.361166 2.185401 0.000000 4 H 2.247051 2.752866 1.079524 0.000000 5 O 2.241244 3.283884 1.364251 2.073908 0.000000 6 C 2.234979 3.285252 2.188207 3.183925 1.364251 7 C 1.436043 2.262339 2.234979 3.307152 2.241244 8 H 2.262339 2.749695 3.285252 4.341943 3.283884 9 H 3.307152 4.341943 3.183925 4.100164 2.073908 6 7 8 9 6 C 0.000000 7 C 1.361166 0.000000 8 H 2.185401 1.081432 0.000000 9 H 1.079524 2.247051 2.752866 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 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 0.718022 -0.960671 2 1 0 -0.000000 1.374848 -1.819784 3 6 0 -0.000000 1.094103 0.347509 4 1 0 -0.000000 2.050082 0.848985 5 8 0 0.000000 0.000000 1.162444 6 6 0 -0.000000 -1.094103 0.347509 7 6 0 -0.000000 -0.718022 -0.960671 8 1 0 -0.000000 -1.374848 -1.819784 9 1 0 -0.000000 -2.050082 0.848985 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4668183 9.2332208 4.6742803 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6651925682 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 83 RedAO= T EigKep= 1.15D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128778/Gau-185089.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) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=7726342. 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) = -230.020580569 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0094 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 0.000223767 -0.000000000 -0.000580141 2 1 0.000008886 0.000000000 -0.000235263 3 6 0.000453969 0.000000000 0.000680266 4 1 -0.000095568 0.000000000 -0.000100728 5 8 -0.000664741 -0.000000000 0.000867963 6 6 -0.000775065 0.000000000 -0.000261006 7 6 0.000501782 -0.000000000 -0.000367219 8 1 0.000224819 0.000000000 -0.000069888 9 1 0.000122153 0.000000000 0.000066016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867963 RMS 0.000357752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724413 RMS 0.000278930 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-04 DEPred=-1.28D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6375D-02 Trust test= 8.81D-01 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01991 0.02170 0.02252 0.02420 0.02563 Eigenvalues --- 0.02586 0.15668 0.16000 0.16000 0.16006 Eigenvalues --- 0.22000 0.24070 0.36267 0.36354 0.36466 Eigenvalues --- 0.36973 0.38477 0.45924 0.49464 0.52882 Eigenvalues --- 0.57671 RFO step: Lambda=-5.79399301D-06 EMin= 1.99130451D-02 Quartic linear search produced a step of -0.10330. Iteration 1 RMS(Cart)= 0.00090916 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 3.77D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04361 -0.00024 -0.00072 0.00029 -0.00043 2.04318 R2 2.57223 -0.00066 -0.00116 0.00030 -0.00087 2.57136 R3 2.71373 0.00004 -0.00060 0.00074 0.00014 2.71387 R4 2.04001 -0.00011 -0.00066 0.00053 -0.00014 2.03987 R5 2.57806 -0.00009 -0.00030 0.00024 -0.00006 2.57800 R6 2.57806 -0.00009 -0.00030 0.00024 -0.00006 2.57800 R7 2.57223 -0.00066 -0.00116 0.00030 -0.00087 2.57136 R8 2.04001 -0.00011 -0.00066 0.00053 -0.00014 2.03987 R9 2.04361 -0.00024 -0.00072 0.00029 -0.00043 2.04318 A1 2.20892 -0.00014 -0.00033 -0.00015 -0.00048 2.20844 A2 2.22354 -0.00012 0.00009 -0.00054 -0.00046 2.22308 A3 1.85073 0.00026 0.00024 0.00070 0.00094 1.85167 A4 2.33384 0.00040 -0.00029 0.00203 0.00174 2.33558 A5 1.93105 -0.00062 -0.00038 -0.00198 -0.00236 1.92870 A6 2.01829 0.00023 0.00067 -0.00005 0.00061 2.01891 A7 1.86121 0.00072 0.00027 0.00257 0.00285 1.86405 A8 1.93105 -0.00062 -0.00038 -0.00198 -0.00236 1.92870 A9 2.01829 0.00023 0.00067 -0.00005 0.00061 2.01891 A10 2.33384 0.00040 -0.00029 0.00203 0.00174 2.33558 A11 1.85073 0.00026 0.00024 0.00070 0.00094 1.85167 A12 2.22354 -0.00012 0.00009 -0.00054 -0.00046 2.22308 A13 2.20892 -0.00014 -0.00033 -0.00015 -0.00048 2.20844 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.002838 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-4.384026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001262 0.000000 0.004223 2 1 0 -0.002659 0.000000 1.085426 3 6 0 1.093115 0.000000 -0.804394 4 1 0 2.157069 0.000000 -0.622132 5 8 0 0.718138 -0.000000 -2.116068 6 6 0 -0.645933 -0.000000 -2.136268 7 6 0 -1.141416 -0.000000 -0.868980 8 1 0 -2.184896 -0.000000 -0.585871 9 1 0 -1.099162 -0.000000 -3.115962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 C 1.360707 2.184522 0.000000 4 H 2.247379 2.753212 1.079452 0.000000 5 O 2.239011 3.281632 1.364220 2.074214 0.000000 6 C 2.235465 3.285287 2.190473 3.185816 1.364220 7 C 1.436119 2.261961 2.235465 3.307709 2.239011 8 H 2.261961 2.748707 3.285287 4.342116 3.281632 9 H 3.307709 4.342116 3.185816 4.101490 2.074214 6 7 8 9 6 C 0.000000 7 C 1.360707 0.000000 8 H 2.184522 1.081203 0.000000 9 H 1.079452 2.247379 2.753212 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 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 0.718059 -0.959871 2 1 0 -0.000000 1.374354 -1.819102 3 6 0 -0.000000 1.095237 0.347516 4 1 0 -0.000000 2.050745 0.849732 5 8 0 0.000000 0.000000 1.160875 6 6 0 -0.000000 -1.095237 0.347516 7 6 0 -0.000000 -0.718059 -0.959871 8 1 0 -0.000000 -1.374354 -1.819102 9 1 0 -0.000000 -2.050745 0.849732 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4555542 9.2496765 4.6757412 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6871513649 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 83 RedAO= T EigKep= 1.15D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128778/Gau-185089.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) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=7726342. 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) = -230.020584134 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0094 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 -0.000124913 -0.000000000 -0.000077642 2 1 -0.000056764 0.000000000 -0.000045441 3 6 -0.000224985 0.000000000 0.000008781 4 1 -0.000084537 0.000000000 -0.000100784 5 8 0.000155539 -0.000000000 -0.000203089 6 6 0.000050153 0.000000000 0.000219499 7 6 0.000107512 -0.000000000 0.000100363 8 1 0.000058663 0.000000000 0.000042961 9 1 0.000119332 0.000000000 0.000055351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224985 RMS 0.000097235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322160 RMS 0.000092566 Search for a local minimum. Step number 3 out of a maximum of 48 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 DE= -3.57D-06 DEPred=-4.38D-06 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 5.0454D-01 1.6602D-02 Trust test= 8.13D-01 RLast= 5.53D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01991 0.02170 0.02251 0.02420 0.02563 Eigenvalues --- 0.02587 0.14366 0.16000 0.16000 0.16028 Eigenvalues --- 0.22000 0.30294 0.36267 0.36275 0.36466 Eigenvalues --- 0.36542 0.41478 0.45941 0.50140 0.52881 Eigenvalues --- 0.57217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.77903586D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89260 0.10740 Iteration 1 RMS(Cart)= 0.00038370 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04318 -0.00005 0.00005 -0.00020 -0.00015 2.04303 R2 2.57136 -0.00002 0.00009 -0.00021 -0.00012 2.57125 R3 2.71387 -0.00032 -0.00002 -0.00064 -0.00066 2.71321 R4 2.03987 -0.00010 0.00001 -0.00026 -0.00025 2.03962 R5 2.57800 -0.00008 0.00001 -0.00015 -0.00014 2.57786 R6 2.57800 -0.00008 0.00001 -0.00015 -0.00014 2.57786 R7 2.57136 -0.00002 0.00009 -0.00021 -0.00012 2.57125 R8 2.03987 -0.00010 0.00001 -0.00026 -0.00025 2.03962 R9 2.04318 -0.00005 0.00005 -0.00020 -0.00015 2.04303 A1 2.20844 0.00008 0.00005 0.00029 0.00034 2.20877 A2 2.22308 -0.00004 0.00005 -0.00030 -0.00025 2.22283 A3 1.85167 -0.00004 -0.00010 0.00001 -0.00009 1.85158 A4 2.33558 0.00001 -0.00019 0.00047 0.00029 2.33587 A5 1.92870 0.00016 0.00025 0.00013 0.00039 1.92908 A6 2.01891 -0.00017 -0.00007 -0.00061 -0.00067 2.01823 A7 1.86405 -0.00025 -0.00031 -0.00030 -0.00060 1.86345 A8 1.92870 0.00016 0.00025 0.00013 0.00039 1.92908 A9 2.01891 -0.00017 -0.00007 -0.00061 -0.00067 2.01823 A10 2.33558 0.00001 -0.00019 0.00047 0.00029 2.33587 A11 1.85167 -0.00004 -0.00010 0.00001 -0.00009 1.85158 A12 2.22308 -0.00004 0.00005 -0.00030 -0.00025 2.22283 A13 2.20844 0.00008 0.00005 0.00029 0.00034 2.20877 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-4.389525D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3607 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4361 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.0795 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3642 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3642 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0795 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.5341 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 127.3732 -DE/DX = 0.0 ! ! A3 A(3,1,7) 106.0927 -DE/DX = 0.0 ! ! A4 A(1,3,4) 133.8192 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.5061 -DE/DX = 0.0002 ! ! A6 A(4,3,5) 115.6747 -DE/DX = -0.0002 ! ! A7 A(3,5,6) 106.8024 -DE/DX = -0.0002 ! ! A8 A(5,6,7) 110.5061 -DE/DX = 0.0002 ! ! A9 A(5,6,9) 115.6747 -DE/DX = -0.0002 ! ! A10 A(7,6,9) 133.8192 -DE/DX = 0.0 ! ! A11 A(1,7,6) 106.0927 -DE/DX = 0.0 ! ! A12 A(1,7,8) 127.3732 -DE/DX = 0.0 ! ! A13 A(6,7,8) 126.5341 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,5,6,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D13 D(5,6,7,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,6,7,1) 180.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001262 0.000000 0.004223 2 1 0 -0.002659 0.000000 1.085426 3 6 0 1.093115 0.000000 -0.804394 4 1 0 2.157069 0.000000 -0.622132 5 8 0 0.718138 -0.000000 -2.116068 6 6 0 -0.645933 -0.000000 -2.136268 7 6 0 -1.141416 -0.000000 -0.868980 8 1 0 -2.184896 -0.000000 -0.585871 9 1 0 -1.099162 -0.000000 -3.115962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 C 1.360707 2.184522 0.000000 4 H 2.247379 2.753212 1.079452 0.000000 5 O 2.239011 3.281632 1.364220 2.074214 0.000000 6 C 2.235465 3.285287 2.190473 3.185816 1.364220 7 C 1.436119 2.261961 2.235465 3.307709 2.239011 8 H 2.261961 2.748707 3.285287 4.342116 3.281632 9 H 3.307709 4.342116 3.185816 4.101490 2.074214 6 7 8 9 6 C 0.000000 7 C 1.360707 0.000000 8 H 2.184522 1.081203 0.000000 9 H 1.079452 2.247379 2.753212 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 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 0.718059 -0.959871 2 1 0 -0.000000 1.374354 -1.819102 3 6 0 0.000000 1.095237 0.347516 4 1 0 0.000000 2.050745 0.849732 5 8 0 0.000000 -0.000000 1.160875 6 6 0 -0.000000 -1.095237 0.347516 7 6 0 -0.000000 -0.718059 -0.959871 8 1 0 -0.000000 -1.374354 -1.819102 9 1 0 -0.000000 -2.050745 0.849732 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4555542 9.2496765 4.6757412 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21129 -10.23167 -10.23165 -10.18444 -10.18403 Alpha occ. eigenvalues -- -1.10315 -0.79258 -0.73937 -0.59312 -0.56551 Alpha occ. eigenvalues -- -0.53643 -0.44178 -0.44164 -0.40762 -0.39336 Alpha occ. eigenvalues -- -0.36664 -0.27342 -0.22448 Alpha virt. eigenvalues -- 0.01966 0.07851 0.11753 0.14127 0.15495 Alpha virt. eigenvalues -- 0.16634 0.19592 0.20561 0.31416 0.37853 Alpha virt. eigenvalues -- 0.43331 0.51530 0.53356 0.58128 0.58174 Alpha virt. eigenvalues -- 0.58520 0.59288 0.61489 0.62903 0.67543 Alpha virt. eigenvalues -- 0.67949 0.80098 0.82835 0.84194 0.90751 Alpha virt. eigenvalues -- 0.90835 0.98222 0.98786 1.01656 1.03530 Alpha virt. eigenvalues -- 1.13371 1.13897 1.34893 1.37564 1.38531 Alpha virt. eigenvalues -- 1.39394 1.53545 1.55375 1.56633 1.57370 Alpha virt. eigenvalues -- 1.68080 1.84122 1.93146 2.01348 2.05441 Alpha virt. eigenvalues -- 2.08582 2.19758 2.21959 2.25972 2.26046 Alpha virt. eigenvalues -- 2.32018 2.39860 2.57373 2.62502 2.62910 Alpha virt. eigenvalues -- 2.70290 2.78259 2.93192 2.94851 3.10035 Alpha virt. eigenvalues -- 3.93758 4.14789 4.14925 4.28765 4.46246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909911 0.362522 0.593535 -0.045592 -0.057850 -0.054564 2 H 0.362522 0.567060 -0.040253 -0.000544 0.003414 0.005930 3 C 0.593535 -0.040253 4.828593 0.375630 0.321134 -0.115112 4 H -0.045592 -0.000544 0.375630 0.546151 -0.039739 0.005991 5 O -0.057850 0.003414 0.321134 -0.039739 7.940422 0.321134 6 C -0.054564 0.005930 -0.115112 0.005991 0.321134 4.828593 7 C 0.501284 -0.036179 -0.054564 0.003746 -0.057850 0.593535 8 H -0.036179 -0.002055 0.005930 -0.000120 0.003414 -0.040253 9 H 0.003746 -0.000120 0.005991 -0.000165 -0.039739 0.375630 7 8 9 1 C 0.501284 -0.036179 0.003746 2 H -0.036179 -0.002055 -0.000120 3 C -0.054564 0.005930 0.005991 4 H 0.003746 -0.000120 -0.000165 5 O -0.057850 0.003414 -0.039739 6 C 0.593535 -0.040253 0.375630 7 C 4.909911 0.362522 -0.045592 8 H 0.362522 0.567060 -0.000544 9 H -0.045592 -0.000544 0.546151 Mulliken charges: 1 1 C -0.176813 2 H 0.140224 3 C 0.079116 4 H 0.154642 5 O -0.394338 6 C 0.079116 7 C -0.176813 8 H 0.140224 9 H 0.154642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036588 3 C 0.233758 5 O -0.394338 6 C 0.233758 7 C -0.036588 Electronic spatial extent (au): = 290.2081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6315 Tot= 0.6315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0439 YY= -23.6890 ZZ= -27.6280 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5903 YY= 3.7646 ZZ= -0.1743 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4049 XYY= 0.0000 XXY= 0.0000 XXZ= 3.0025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3742 YYYY= -161.2338 ZZZZ= -161.5966 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.9594 XXZZ= -34.6238 YYZZ= -47.5611 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.606871513649D+02 E-N=-8.569927608555D+02 KE= 2.278859657254D+02 Symmetry A1 KE= 1.428607787925D+02 Symmetry A2 KE= 2.435082769691D+00 Symmetry B1 KE= 6.313835226613D+00 Symmetry B2 KE= 7.627626893662D+01 B after Tr= 0.000219 -0.000000 -0.000286 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 O,3,B4,1,A3,2,D2,0 C,5,B5,3,A4,1,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,6,B8,7,A7,1,D6,0 Variables: B1=1.08120301 B2=1.3607067 B3=1.07945219 B4=1.36422011 B5=1.36422011 B6=1.43611857 B7=1.08120301 B8=1.07945219 A1=126.53412675 A2=133.8191527 A3=110.50610085 A4=106.80239052 A5=127.37316937 A6=127.37316937 A7=133.8191527 D1=0. D2=180. D3=0. D4=180. D5=0. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C4H4O1\BESSELMAN\08-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4O furan C2v (B3L YP/6-31G(d))\\0,1\C,-0.0012617555,0.,0.0042234886\H,-0.0026586922,0.,1 .0854255972\C,1.0931150442,0.,-0.8043939377\H,2.1570688807,0.,-0.62213 24179\O,0.7181380121,0.,-2.1160679579\C,-0.6459325457,0.,-2.1362675454 \C,-1.1414164438,0.,-0.8689797216\H,-2.1848958818,0.,-0.5858708846\H,- 1.0991616942,0.,-3.1159615624\\Version=ES64L-G16RevC.01\State=1-A1\HF= -230.0205841\RMSD=2.055e-09\RMSF=9.723e-05\Dipole=-0.1510707,0.,0.1972 553\Quadrupole=1.7162285,-2.6692929,0.9530644,0.,1.413656,0.\PG=C02V [ C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 07:52:26 2024. 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-1704971/128778/Gau-185089.chk" -------------------------------- C4H4O furan C2v (B3LYP/6-31G(d)) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0012617555,0.,0.0042234886 H,0,-0.0026586922,0.,1.0854255972 C,0,1.0931150442,0.,-0.8043939377 H,0,2.1570688807,0.,-0.6221324179 O,0,0.7181380121,0.,-2.1160679579 C,0,-0.6459325457,0.,-2.1362675454 C,0,-1.1414164438,0.,-0.8689797216 H,0,-2.1848958818,0.,-0.5858708846 H,0,-1.0991616942,0.,-3.1159615624 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4361 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0795 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3642 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3642 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3607 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.5341 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.3732 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 106.0927 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 133.8192 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.5061 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.6747 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 106.8024 calculate D2E/DX2 analytically ! ! A8 A(5,6,7) 110.5061 calculate D2E/DX2 analytically ! ! A9 A(5,6,9) 115.6747 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 133.8192 calculate D2E/DX2 analytically ! ! A11 A(1,7,6) 106.0927 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 127.3732 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 126.5341 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(5,6,7,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(9,6,7,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(9,6,7,8) 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 -0.001262 0.000000 0.004223 2 1 0 -0.002659 0.000000 1.085426 3 6 0 1.093115 -0.000000 -0.804394 4 1 0 2.157069 -0.000000 -0.622132 5 8 0 0.718138 -0.000000 -2.116068 6 6 0 -0.645933 -0.000000 -2.136268 7 6 0 -1.141416 0.000000 -0.868980 8 1 0 -2.184896 0.000000 -0.585871 9 1 0 -1.099162 -0.000000 -3.115962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081203 0.000000 3 C 1.360707 2.184522 0.000000 4 H 2.247379 2.753212 1.079452 0.000000 5 O 2.239011 3.281632 1.364220 2.074214 0.000000 6 C 2.235465 3.285287 2.190473 3.185816 1.364220 7 C 1.436119 2.261961 2.235465 3.307709 2.239011 8 H 2.261961 2.748707 3.285287 4.342116 3.281632 9 H 3.307709 4.342116 3.185816 4.101490 2.074214 6 7 8 9 6 C 0.000000 7 C 1.360707 0.000000 8 H 2.184522 1.081203 0.000000 9 H 1.079452 2.247379 2.753212 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 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 0.718059 -0.959871 2 1 0 -0.000000 1.374354 -1.819102 3 6 0 0.000000 1.095237 0.347516 4 1 0 0.000000 2.050745 0.849732 5 8 0 0.000000 0.000000 1.160875 6 6 0 -0.000000 -1.095237 0.347516 7 6 0 -0.000000 -0.718059 -0.959871 8 1 0 -0.000000 -1.374354 -1.819102 9 1 0 -0.000000 -2.050745 0.849732 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4555542 9.2496765 4.6757412 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6871513649 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 83 RedAO= T EigKep= 1.15D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128778/Gau-185089.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) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=7726342. 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) = -230.020584134 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 83 NOA= 18 NOB= 18 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7730233. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 6.50D-15 5.56D-09 XBig12= 4.94D+01 4.84D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.50D-15 5.56D-09 XBig12= 1.55D+01 1.07D+00. 18 vectors produced by pass 2 Test12= 6.50D-15 5.56D-09 XBig12= 3.15D-01 1.31D-01. 18 vectors produced by pass 3 Test12= 6.50D-15 5.56D-09 XBig12= 1.30D-03 7.20D-03. 18 vectors produced by pass 4 Test12= 6.50D-15 5.56D-09 XBig12= 3.28D-06 2.97D-04. 18 vectors produced by pass 5 Test12= 6.50D-15 5.56D-09 XBig12= 3.96D-09 1.44D-05. 5 vectors produced by pass 6 Test12= 6.50D-15 5.56D-09 XBig12= 3.81D-12 3.91D-07. 2 vectors produced by pass 7 Test12= 6.50D-15 5.56D-09 XBig12= 3.86D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 115 with 18 vectors. Isotropic polarizability for W= 0.000000 37.03 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) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21129 -10.23167 -10.23165 -10.18444 -10.18403 Alpha occ. eigenvalues -- -1.10315 -0.79258 -0.73937 -0.59312 -0.56551 Alpha occ. eigenvalues -- -0.53643 -0.44178 -0.44164 -0.40762 -0.39336 Alpha occ. eigenvalues -- -0.36664 -0.27342 -0.22448 Alpha virt. eigenvalues -- 0.01966 0.07851 0.11753 0.14127 0.15495 Alpha virt. eigenvalues -- 0.16634 0.19592 0.20561 0.31416 0.37853 Alpha virt. eigenvalues -- 0.43331 0.51530 0.53356 0.58128 0.58174 Alpha virt. eigenvalues -- 0.58520 0.59288 0.61489 0.62903 0.67543 Alpha virt. eigenvalues -- 0.67949 0.80098 0.82835 0.84194 0.90751 Alpha virt. eigenvalues -- 0.90835 0.98222 0.98786 1.01656 1.03530 Alpha virt. eigenvalues -- 1.13371 1.13897 1.34893 1.37564 1.38531 Alpha virt. eigenvalues -- 1.39394 1.53545 1.55375 1.56633 1.57370 Alpha virt. eigenvalues -- 1.68080 1.84122 1.93146 2.01348 2.05441 Alpha virt. eigenvalues -- 2.08582 2.19758 2.21959 2.25972 2.26046 Alpha virt. eigenvalues -- 2.32018 2.39860 2.57373 2.62502 2.62910 Alpha virt. eigenvalues -- 2.70290 2.78259 2.93192 2.94851 3.10035 Alpha virt. eigenvalues -- 3.93758 4.14789 4.14925 4.28765 4.46246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909911 0.362522 0.593535 -0.045592 -0.057850 -0.054564 2 H 0.362522 0.567060 -0.040253 -0.000544 0.003414 0.005930 3 C 0.593535 -0.040253 4.828593 0.375630 0.321134 -0.115112 4 H -0.045592 -0.000544 0.375630 0.546151 -0.039739 0.005991 5 O -0.057850 0.003414 0.321134 -0.039739 7.940422 0.321134 6 C -0.054564 0.005930 -0.115112 0.005991 0.321134 4.828593 7 C 0.501284 -0.036179 -0.054564 0.003746 -0.057850 0.593535 8 H -0.036179 -0.002055 0.005930 -0.000120 0.003414 -0.040253 9 H 0.003746 -0.000120 0.005991 -0.000165 -0.039739 0.375630 7 8 9 1 C 0.501284 -0.036179 0.003746 2 H -0.036179 -0.002055 -0.000120 3 C -0.054564 0.005930 0.005991 4 H 0.003746 -0.000120 -0.000165 5 O -0.057850 0.003414 -0.039739 6 C 0.593535 -0.040253 0.375630 7 C 4.909911 0.362522 -0.045592 8 H 0.362522 0.567060 -0.000544 9 H -0.045592 -0.000544 0.546151 Mulliken charges: 1 1 C -0.176813 2 H 0.140224 3 C 0.079116 4 H 0.154642 5 O -0.394338 6 C 0.079116 7 C -0.176813 8 H 0.140224 9 H 0.154642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036588 3 C 0.233758 5 O -0.394338 6 C 0.233758 7 C -0.036588 APT charges: 1 1 C -0.066015 2 H 0.062120 3 C 0.149416 4 H 0.070409 5 O -0.431861 6 C 0.149416 7 C -0.066015 8 H 0.062120 9 H 0.070409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003894 3 C 0.219825 5 O -0.431861 6 C 0.219825 7 C -0.003894 Electronic spatial extent (au): = 290.2081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.6315 Tot= 0.6315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0439 YY= -23.6890 ZZ= -27.6280 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5903 YY= 3.7646 ZZ= -0.1743 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4049 XYY= 0.0000 XXY= 0.0000 XXZ= 3.0025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3742 YYYY= -161.2338 ZZZZ= -161.5966 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.9594 XXZZ= -34.6238 YYZZ= -47.5611 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.606871513649D+02 E-N=-8.569927612398D+02 KE= 2.278859658909D+02 Symmetry A1 KE= 1.428607788726D+02 Symmetry A2 KE= 2.435082770862D+00 Symmetry B1 KE= 6.313835274412D+00 Symmetry B2 KE= 7.627626897304D+01 Exact polarizability: 17.188 -0.000 48.671 0.000 0.000 45.220 Approx polarizability: 25.190 0.000 73.593 -0.000 -0.000 79.110 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 --- -8.1209 -0.0013 -0.0010 -0.0005 9.4512 19.1079 Low frequencies --- 614.1721 623.2971 723.3007 Diagonal vibrational polarizability: 4.9792977 0.3874209 2.0443222 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 A2 B1 A2 Frequencies -- 614.1721 623.2971 723.3006 Red. masses -- 3.1224 3.8661 1.3146 Frc consts -- 0.6939 0.8849 0.4052 IR Inten -- 0.0000 17.4424 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.00 0.00 0.11 0.00 0.00 -0.02 0.00 -0.00 2 1 0.46 -0.00 0.00 -0.05 0.00 -0.00 0.27 0.00 -0.00 3 6 -0.16 -0.00 -0.00 -0.25 -0.00 0.00 -0.12 -0.00 0.00 4 1 -0.43 -0.00 -0.00 -0.62 0.00 -0.00 0.64 -0.00 0.00 5 8 -0.00 -0.00 -0.00 0.29 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.16 0.00 -0.00 -0.25 -0.00 -0.00 0.12 0.00 0.00 7 6 -0.27 0.00 0.00 0.11 0.00 0.00 0.02 -0.00 -0.00 8 1 -0.46 0.00 0.00 -0.05 0.00 0.00 -0.27 -0.00 -0.00 9 1 0.43 0.00 -0.00 -0.62 0.00 0.00 -0.64 0.00 0.00 4 5 6 B1 B1 A2 Frequencies -- 758.3515 831.4333 872.9683 Red. masses -- 1.2389 1.2454 1.2854 Frc consts -- 0.4198 0.5072 0.5772 IR Inten -- 79.9585 0.7571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 -0.08 -0.00 0.00 -0.11 -0.00 -0.00 2 1 0.47 -0.00 0.00 0.54 -0.00 0.00 0.66 0.00 -0.00 3 6 -0.09 -0.00 0.00 0.06 0.00 0.00 0.04 0.00 -0.00 4 1 0.52 0.00 0.00 -0.44 0.00 -0.00 -0.24 0.00 -0.00 5 8 0.05 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.00 -0.00 0.06 0.00 -0.00 -0.04 -0.00 -0.00 7 6 -0.03 -0.00 0.00 -0.08 -0.00 -0.00 0.11 0.00 -0.00 8 1 0.47 0.00 -0.00 0.54 -0.00 -0.00 -0.66 -0.00 -0.00 9 1 0.52 0.00 0.00 -0.44 0.00 -0.00 0.24 -0.00 -0.00 7 8 9 A1 B2 A1 Frequencies -- 885.9067 890.7884 1023.7649 Red. masses -- 4.9370 6.0417 1.4773 Frc consts -- 2.2829 2.8246 0.9122 IR Inten -- 15.7640 0.3575 37.6989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.15 0.00 -0.26 0.30 -0.00 0.09 -0.01 2 1 -0.00 0.34 0.12 -0.00 -0.14 0.40 0.00 0.55 0.34 3 6 -0.00 -0.22 -0.07 -0.00 0.16 0.18 0.00 -0.08 0.03 4 1 0.00 -0.03 -0.46 0.00 0.30 -0.06 -0.00 -0.16 0.20 5 8 0.00 0.00 0.38 -0.00 0.13 -0.00 -0.00 -0.00 -0.10 6 6 -0.00 0.22 -0.07 -0.00 0.16 -0.18 -0.00 0.08 0.03 7 6 -0.00 0.03 -0.15 0.00 -0.26 -0.30 0.00 -0.09 -0.01 8 1 0.00 -0.34 0.12 -0.00 -0.14 -0.40 -0.00 -0.55 0.34 9 1 0.00 0.03 -0.46 0.00 0.30 0.06 0.00 0.16 0.20 10 11 12 B2 A1 A1 Frequencies -- 1073.2529 1098.6761 1175.2488 Red. masses -- 1.6193 2.9241 1.7683 Frc consts -- 1.0990 2.0796 1.4390 IR Inten -- 1.0562 11.7303 0.3181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 0.00 0.15 -0.00 0.00 0.10 -0.12 2 1 0.00 0.45 0.37 -0.00 0.40 0.17 -0.00 -0.12 -0.32 3 6 0.00 -0.13 -0.03 -0.00 0.23 -0.06 -0.00 0.04 0.04 4 1 -0.00 0.04 -0.37 0.00 0.37 -0.30 0.00 -0.22 0.55 5 8 -0.00 0.11 0.00 0.00 -0.00 0.11 0.00 -0.00 0.09 6 6 0.00 -0.13 0.03 0.00 -0.23 -0.06 0.00 -0.04 0.04 7 6 -0.00 0.01 -0.03 -0.00 -0.15 -0.00 -0.00 -0.10 -0.12 8 1 0.00 0.45 -0.37 0.00 -0.40 0.17 0.00 0.12 -0.32 9 1 -0.00 0.04 0.37 -0.00 -0.37 -0.30 0.00 0.22 0.55 13 14 15 B2 B2 A1 Frequencies -- 1221.4209 1299.1295 1432.5950 Red. masses -- 2.7799 1.2634 2.9793 Frc consts -- 2.4435 1.2563 3.6026 IR Inten -- 18.1282 0.1552 3.9766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 -0.06 -0.03 -0.00 0.25 0.09 2 1 0.00 -0.29 -0.24 -0.00 0.33 0.26 0.00 -0.34 -0.36 3 6 0.00 -0.14 0.12 -0.00 0.05 -0.07 0.00 -0.13 -0.00 4 1 -0.00 -0.30 0.44 0.00 -0.25 0.50 -0.00 0.05 -0.40 5 8 -0.00 0.26 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.04 6 6 0.00 -0.14 -0.12 -0.00 0.05 0.07 0.00 0.13 -0.00 7 6 -0.00 0.01 0.01 0.00 -0.06 0.03 0.00 -0.25 0.09 8 1 0.00 -0.29 0.24 -0.00 0.33 -0.26 -0.00 0.34 -0.36 9 1 -0.00 -0.30 -0.44 0.00 -0.25 -0.50 0.00 -0.05 -0.40 16 17 18 A1 B2 B2 Frequencies -- 1529.7675 1614.8383 3262.4400 Red. masses -- 3.4083 4.5592 1.0893 Frc consts -- 4.6994 7.0048 6.8307 IR Inten -- 18.3334 0.5949 3.0810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.17 0.00 0.10 0.29 0.00 0.03 -0.05 2 1 0.00 0.06 -0.15 -0.00 -0.45 -0.08 -0.00 -0.41 0.54 3 6 -0.00 0.01 0.27 -0.00 -0.04 -0.26 -0.00 -0.01 -0.01 4 1 -0.00 0.42 -0.44 0.00 -0.32 0.16 -0.00 0.18 0.09 5 8 0.00 -0.00 -0.09 0.00 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.01 0.27 -0.00 -0.04 0.26 -0.00 -0.01 0.01 7 6 0.00 0.02 -0.17 0.00 0.10 -0.29 0.00 0.03 0.05 8 1 -0.00 -0.06 -0.15 -0.00 -0.45 0.08 -0.00 -0.41 -0.54 9 1 0.00 -0.42 -0.44 0.00 -0.32 -0.16 -0.00 0.18 -0.09 19 20 21 A1 B2 A1 Frequencies -- 3273.4292 3299.0559 3304.6238 Red. masses -- 1.0945 1.1003 1.1077 Frc consts -- 6.9099 7.0556 7.1269 IR Inten -- 2.0215 2.9158 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.05 -0.00 -0.01 0.02 0.00 -0.01 0.02 2 1 0.00 -0.40 0.52 0.00 0.12 -0.16 0.00 0.16 -0.21 3 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 -0.00 -0.05 -0.03 4 1 0.00 0.24 0.12 -0.00 0.60 0.32 -0.00 0.57 0.31 5 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 7 6 0.00 -0.04 -0.05 -0.00 -0.01 -0.02 -0.00 0.01 0.02 8 1 -0.00 0.40 0.52 0.00 0.12 0.16 -0.00 -0.16 -0.21 9 1 -0.00 -0.24 0.12 -0.00 0.60 -0.32 0.00 -0.57 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.865724 195.113981 385.979705 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) 0.45380 0.44391 0.22440 Rotational constants (GHZ): 9.45555 9.24968 4.67574 Zero-point vibrational energy 184275.5 (Joules/Mol) 44.04291 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 883.66 896.79 1040.67 1091.10 1196.25 (Kelvin) 1256.01 1274.62 1281.65 1472.97 1544.17 1580.75 1690.92 1757.35 1869.16 2061.18 2200.99 2323.39 4693.92 4709.73 4746.61 4754.62 Zero-point correction= 0.070187 (Hartree/Particle) Thermal correction to Energy= 0.073902 Thermal correction to Enthalpy= 0.074846 Thermal correction to Gibbs Free Energy= 0.044569 Sum of electronic and zero-point Energies= -229.950397 Sum of electronic and thermal Energies= -229.946682 Sum of electronic and thermal Enthalpies= -229.945738 Sum of electronic and thermal Free Energies= -229.976015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.374 13.334 63.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 22.801 Vibrational 44.597 7.373 2.354 Vibration 1 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.316058D-20 -20.500233 -47.203532 Total V=0 0.607355D+12 11.783442 27.132379 Vib (Bot) 0.667870D-32 -32.175308 -74.086384 Vib (Bot) 1 0.239573D+00 -0.620562 -1.428897 Vib (V=0) 0.128342D+01 0.108368 0.249526 Vib (V=0) 1 0.105443D+01 0.023019 0.053003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220530D+08 7.343468 16.908961 Rotational 0.214588D+05 4.331606 9.973891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124916 -0.000000000 -0.000077647 2 1 -0.000056764 0.000000000 -0.000045442 3 6 -0.000224978 0.000000000 0.000008798 4 1 -0.000084538 -0.000000000 -0.000100786 5 8 0.000155545 -0.000000000 -0.000203097 6 6 0.000050135 0.000000000 0.000219497 7 6 0.000107517 0.000000000 0.000100365 8 1 0.000058664 0.000000000 0.000042961 9 1 0.000119335 0.000000000 0.000055353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224978 RMS 0.000097235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322161 RMS 0.000092565 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 --- 0.01126 0.01297 0.01511 0.02567 0.05389 Eigenvalues --- 0.05656 0.09365 0.10228 0.10693 0.11658 Eigenvalues --- 0.20853 0.24769 0.33135 0.36333 0.37713 Eigenvalues --- 0.38078 0.38145 0.39011 0.43403 0.47500 Eigenvalues --- 0.55716 Angle between quadratic step and forces= 33.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046105 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.08D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04318 -0.00005 0.00000 -0.00013 -0.00013 2.04305 R2 2.57136 -0.00002 0.00000 -0.00009 -0.00009 2.57128 R3 2.71387 -0.00032 0.00000 -0.00066 -0.00066 2.71321 R4 2.03987 -0.00010 0.00000 -0.00024 -0.00024 2.03963 R5 2.57800 -0.00008 0.00000 -0.00006 -0.00006 2.57794 R6 2.57800 -0.00008 0.00000 -0.00006 -0.00006 2.57794 R7 2.57136 -0.00002 0.00000 -0.00009 -0.00009 2.57128 R8 2.03987 -0.00010 0.00000 -0.00024 -0.00024 2.03963 R9 2.04318 -0.00005 0.00000 -0.00013 -0.00013 2.04305 A1 2.20844 0.00008 0.00000 0.00051 0.00051 2.20894 A2 2.22308 -0.00004 0.00000 -0.00045 -0.00045 2.22264 A3 1.85167 -0.00004 0.00000 -0.00006 -0.00006 1.85161 A4 2.33558 0.00001 0.00000 0.00046 0.00046 2.33605 A5 1.92870 0.00016 0.00000 0.00036 0.00036 1.92905 A6 2.01891 -0.00017 0.00000 -0.00082 -0.00082 2.01808 A7 1.86405 -0.00025 0.00000 -0.00059 -0.00059 1.86346 A8 1.92870 0.00016 0.00000 0.00036 0.00036 1.92905 A9 2.01891 -0.00017 0.00000 -0.00082 -0.00082 2.01808 A10 2.33558 0.00001 0.00000 0.00046 0.00046 2.33605 A11 1.85167 -0.00004 0.00000 -0.00006 -0.00006 1.85161 A12 2.22308 -0.00004 0.00000 -0.00045 -0.00045 2.22264 A13 2.20844 0.00008 0.00000 0.00051 0.00051 2.20894 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-4.705707D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0812 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3607 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4361 -DE/DX = -0.0003 ! ! R4 R(3,4) 1.0795 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.3642 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3642 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0795 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.5341 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 127.3732 -DE/DX = 0.0 ! ! A3 A(3,1,7) 106.0927 -DE/DX = 0.0 ! ! A4 A(1,3,4) 133.8192 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.5061 -DE/DX = 0.0002 ! ! A6 A(4,3,5) 115.6747 -DE/DX = -0.0002 ! ! A7 A(3,5,6) 106.8024 -DE/DX = -0.0002 ! ! A8 A(5,6,7) 110.5061 -DE/DX = 0.0002 ! ! A9 A(5,6,9) 115.6747 -DE/DX = -0.0002 ! ! A10 A(7,6,9) 133.8192 -DE/DX = 0.0 ! ! A11 A(1,7,6) 106.0927 -DE/DX = 0.0 ! ! A12 A(1,7,8) 127.3732 -DE/DX = 0.0 ! ! A13 A(6,7,8) 126.5341 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,7,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,5,6,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,5,6,9) 180.0 -DE/DX = 0.0 ! ! D13 D(5,6,7,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(9,6,7,1) 180.0 -DE/DX = 0.0 ! ! D16 D(9,6,7,8) 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 0.248459D+00 0.631521D+00 0.210653D+01 x -0.151071D+00 -0.383984D+00 -0.128083D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197255D+00 0.501373D+00 0.167240D+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 0.370262D+02 0.548672D+01 0.610480D+01 aniso 0.299063D+02 0.443166D+01 0.493089D+01 xx 0.473947D+02 0.702318D+01 0.781434D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.171885D+02 0.254707D+01 0.283400D+01 zx 0.166582D+01 0.246850D+00 0.274657D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.464954D+02 0.688991D+01 0.766606D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00295984 0.00000000 0.00778619 1 1.24317632 0.00000000 1.63149727 6 0.71572188 -0.00000000 -2.46281656 1 2.52137098 -0.00000000 -3.41186707 8 -1.35397555 -0.00000000 -3.99984254 6 -3.42367298 -0.00000000 -2.46281656 6 -2.71091094 0.00000000 0.00778619 1 -3.95112742 0.00000000 1.63149727 1 -5.22932208 -0.00000000 -3.41186707 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.248459D+00 0.631521D+00 0.210653D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.248459D+00 0.631521D+00 0.210653D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.370262D+02 0.548672D+01 0.610480D+01 aniso 0.299063D+02 0.443166D+01 0.493089D+01 xx 0.486705D+02 0.721223D+01 0.802469D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.171885D+02 0.254707D+01 0.283400D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.452197D+02 0.670086D+01 0.745571D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C4H4O1\BESSELMAN\08-Apr-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H4O furan C2v (B3LYP/6-31G(d))\\0,1\C,-0.0012617555,0.,0.0042234 886\H,-0.0026586922,0.,1.0854255972\C,1.0931150442,0.,-0.8043939377\H, 2.1570688807,0.,-0.6221324179\O,0.7181380121,0.,-2.1160679579\C,-0.645 9325457,0.,-2.1362675454\C,-1.1414164438,0.,-0.8689797216\H,-2.1848958 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00049783,0.,0.00000909,0.12415106,0.,0.32413049\\0.00012492,0.,0.00007 765,0.00005676,0.,0.00004544,0.00022498,0.,-0.00000880,0.00008454,0.,0 .00010079,-0.00015554,0.,0.00020310,-0.00005014,0.,-0.00021950,-0.0001 0752,0.,-0.00010036,-0.00005866,0.,-0.00004296,-0.00011933,0.,-0.00005 535\\\@ The archive entry for this job was punched. THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 07:53:00 2024.