Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126959/Gau-73106.inp" -scrdir="/scratch/webmo-1704971/126959/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73107. 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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.35519 B2 1.43314 B3 1.35519 B4 1.36264 B5 1.07616 B6 1.07773 B7 1.07773 B8 1.07616 A1 106.16178 A2 106.16178 A3 110.44974 A4 133.57181 A5 127.47934 A6 126.35889 A7 133.57181 D1 0. D2 0. D3 180. D4 180. D5 180. D6 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,5) 1.3626 estimate D2E/DX2 ! ! R3 R(1,9) 1.0762 estimate D2E/DX2 ! ! R4 R(2,3) 1.4331 estimate D2E/DX2 ! ! R5 R(2,8) 1.0777 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,7) 1.0777 estimate D2E/DX2 ! ! R8 R(4,5) 1.3626 estimate D2E/DX2 ! ! R9 R(4,6) 1.0762 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.4497 estimate D2E/DX2 ! ! A2 A(2,1,9) 133.5718 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.9784 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.1618 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3589 estimate D2E/DX2 ! ! A6 A(3,2,8) 127.4793 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.1618 estimate D2E/DX2 ! ! A8 A(2,3,7) 127.4793 estimate D2E/DX2 ! ! A9 A(4,3,7) 126.3589 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.4497 estimate D2E/DX2 ! ! A11 A(3,4,6) 133.5718 estimate D2E/DX2 ! ! A12 A(5,4,6) 115.9784 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.777 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(6,4,5,1) 180.0 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 6 0 0.000000 0.000000 1.355188 3 6 0 1.376506 0.000000 1.754105 4 6 0 2.101125 0.000000 0.608914 5 8 0 1.276767 0.000000 -0.476088 6 1 0 3.156618 0.000000 0.398996 7 1 0 1.768302 0.000000 2.758099 8 1 0 -0.867919 0.000000 1.994113 9 1 0 -0.779693 0.000000 -0.741760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355188 0.000000 3 C 2.229720 1.433145 0.000000 4 C 2.187579 2.229720 1.355188 0.000000 5 O 1.362642 2.232421 2.232421 1.362642 0.000000 6 H 3.181734 3.298263 2.237211 1.076164 2.073550 7 H 3.276279 2.257222 1.077733 2.174803 3.271325 8 H 2.174803 1.077733 2.257222 3.276279 3.271325 9 H 1.076164 2.237211 3.298263 3.181734 2.073550 6 7 8 9 6 H 0.000000 7 H 2.737295 0.000000 8 H 4.329122 2.744692 0.000000 9 H 4.098276 4.329122 2.737295 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 1.093790 0.345590 2 6 0 0.000000 0.716572 -0.956041 3 6 0 -0.000000 -0.716572 -0.956041 4 6 0 -0.000000 -1.093790 0.345590 5 8 0 -0.000000 -0.000000 1.158251 6 1 0 -0.000000 -2.049138 0.841007 7 1 0 -0.000000 -1.372346 -1.811301 8 1 0 0.000000 1.372346 -1.811301 9 1 0 0.000000 2.049138 0.841007 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4824539 9.3165889 4.6993948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0889807639 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= 159 RedAO= T EigKep= 1.95D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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) = -230.093737444 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.19439 -10.22340 -10.22338 -10.17495 -10.17452 Alpha occ. eigenvalues -- -1.11718 -0.80715 -0.75215 -0.60600 -0.57605 Alpha occ. eigenvalues -- -0.54920 -0.45641 -0.45234 -0.41932 -0.40598 Alpha occ. eigenvalues -- -0.38175 -0.28828 -0.23905 Alpha virt. eigenvalues -- -0.00505 0.00966 0.02544 0.03095 0.04699 Alpha virt. eigenvalues -- 0.04758 0.05258 0.05912 0.07505 0.09067 Alpha virt. eigenvalues -- 0.10179 0.10483 0.10944 0.14573 0.15490 Alpha virt. eigenvalues -- 0.15583 0.16159 0.17355 0.19243 0.19731 Alpha virt. eigenvalues -- 0.21174 0.22148 0.22982 0.23229 0.25476 Alpha virt. eigenvalues -- 0.27007 0.30356 0.31979 0.35777 0.40844 Alpha virt. eigenvalues -- 0.42486 0.43882 0.47617 0.48786 0.49320 Alpha virt. eigenvalues -- 0.53660 0.54963 0.56202 0.57539 0.58933 Alpha virt. eigenvalues -- 0.61132 0.61715 0.65063 0.67004 0.70343 Alpha virt. eigenvalues -- 0.72187 0.74271 0.75285 0.77659 0.78052 Alpha virt. eigenvalues -- 0.79047 0.82837 0.86452 0.88549 0.90739 Alpha virt. eigenvalues -- 0.96487 1.02189 1.06147 1.09288 1.13189 Alpha virt. eigenvalues -- 1.13738 1.16022 1.18066 1.19055 1.24656 Alpha virt. eigenvalues -- 1.27757 1.28816 1.29918 1.38145 1.40758 Alpha virt. eigenvalues -- 1.43522 1.44544 1.49319 1.57525 1.62283 Alpha virt. eigenvalues -- 1.64774 1.73482 1.78681 1.81263 1.94053 Alpha virt. eigenvalues -- 2.07091 2.10582 2.14513 2.23771 2.26130 Alpha virt. eigenvalues -- 2.34629 2.38928 2.42696 2.49656 2.60841 Alpha virt. eigenvalues -- 2.69373 2.71213 2.71825 2.75931 2.78127 Alpha virt. eigenvalues -- 2.82290 2.82646 2.88109 2.98462 3.01804 Alpha virt. eigenvalues -- 3.08685 3.12094 3.14371 3.20120 3.23059 Alpha virt. eigenvalues -- 3.23411 3.31828 3.36344 3.37929 3.48165 Alpha virt. eigenvalues -- 3.48556 3.53275 3.55277 3.55645 3.59760 Alpha virt. eigenvalues -- 3.60056 3.64301 3.66322 3.68456 3.69173 Alpha virt. eigenvalues -- 3.69723 3.90930 3.91837 4.04339 4.04837 Alpha virt. eigenvalues -- 4.45561 4.60225 4.90980 4.97063 5.47277 Alpha virt. eigenvalues -- 5.92713 6.91475 6.93231 7.05125 7.32645 Alpha virt. eigenvalues -- 7.41928 23.73192 23.93101 24.11625 24.12939 Alpha virt. eigenvalues -- 49.94227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950224 0.586239 -0.038934 -0.144717 0.206650 0.014859 2 C 0.586239 4.801731 0.457871 -0.038934 -0.051591 0.000464 3 C -0.038934 0.457871 4.801731 0.586239 -0.051591 -0.031652 4 C -0.144717 -0.038934 0.586239 4.950224 0.206650 0.410151 5 O 0.206650 -0.051591 -0.051591 0.206650 8.069754 -0.042322 6 H 0.014859 0.000464 -0.031652 0.410151 -0.042322 0.540384 7 H 0.010970 -0.041010 0.409284 -0.043420 0.007748 -0.001742 8 H -0.043420 0.409284 -0.041010 0.010970 0.007748 -0.000122 9 H 0.410151 -0.031652 0.000464 0.014859 -0.042322 -0.000255 7 8 9 1 C 0.010970 -0.043420 0.410151 2 C -0.041010 0.409284 -0.031652 3 C 0.409284 -0.041010 0.000464 4 C -0.043420 0.010970 0.014859 5 O 0.007748 0.007748 -0.042322 6 H -0.001742 -0.000122 -0.000255 7 H 0.570637 -0.001898 -0.000122 8 H -0.001898 0.570637 -0.001742 9 H -0.000122 -0.001742 0.540384 Mulliken charges: 1 1 C 0.047978 2 C -0.092401 3 C -0.092401 4 C 0.047978 5 O -0.310725 6 H 0.110234 7 H 0.089552 8 H 0.089552 9 H 0.110234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158211 2 C -0.002849 3 C -0.002849 4 C 0.158211 5 O -0.310725 Electronic spatial extent (au): = 291.0336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.7134 Tot= 0.7134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3583 YY= -24.3640 ZZ= -28.3183 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0115 YY= 3.9829 ZZ= 0.0286 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2233 XYY= 0.0000 XXY= -0.0000 XXZ= 3.2544 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.3411 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2203 YYYY= -166.7521 ZZZZ= -167.5441 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -42.9238 XXZZ= -37.4049 YYZZ= -48.7478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.610889807639D+02 E-N=-8.589812203671D+02 KE= 2.291980823469D+02 Symmetry A1 KE= 1.436633563038D+02 Symmetry A2 KE= 2.427149019227D+00 Symmetry B1 KE= 6.365235901588D+00 Symmetry B2 KE= 7.674234112231D+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 0.000053346 -0.000000000 -0.000015743 2 6 0.000008126 -0.000000000 -0.000067404 3 6 0.000029174 -0.000000000 -0.000061304 4 6 -0.000036662 -0.000000000 -0.000041827 5 8 -0.000018433 0.000000000 0.000063606 6 1 -0.000009753 0.000000000 0.000008108 7 1 -0.000048296 0.000000000 0.000041556 8 1 0.000018592 0.000000000 0.000060940 9 1 0.000003906 0.000000000 0.000012067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067404 RMS 0.000032336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062094 RMS 0.000024807 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01988 0.02169 0.02249 0.02420 0.02562 Eigenvalues --- 0.02586 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22904 0.36270 0.36270 0.36462 Eigenvalues --- 0.36462 0.38632 0.45930 0.49507 0.52889 Eigenvalues --- 0.53814 RFO step: Lambda=-1.13190935D-07 EMin= 1.98840109D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017918 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56093 -0.00002 0.00000 -0.00004 -0.00004 2.56090 R2 2.57502 -0.00004 0.00000 -0.00008 -0.00008 2.57494 R3 2.03366 -0.00001 0.00000 -0.00003 -0.00003 2.03363 R4 2.70825 -0.00005 0.00000 -0.00012 -0.00012 2.70813 R5 2.03662 0.00002 0.00000 0.00006 0.00006 2.03668 R6 2.56093 -0.00002 0.00000 -0.00004 -0.00004 2.56090 R7 2.03662 0.00002 0.00000 0.00006 0.00006 2.03668 R8 2.57502 -0.00004 0.00000 -0.00008 -0.00008 2.57494 R9 2.03366 -0.00001 0.00000 -0.00003 -0.00003 2.03363 A1 1.92771 -0.00001 0.00000 -0.00003 -0.00003 1.92768 A2 2.33127 -0.00000 0.00000 -0.00002 -0.00002 2.33124 A3 2.02421 0.00001 0.00000 0.00005 0.00005 2.02426 A4 1.85287 0.00000 0.00000 0.00001 0.00001 1.85289 A5 2.20538 0.00006 0.00000 0.00038 0.00038 2.20575 A6 2.22493 -0.00006 0.00000 -0.00039 -0.00039 2.22455 A7 1.85287 0.00000 0.00000 0.00001 0.00001 1.85289 A8 2.22493 -0.00006 0.00000 -0.00039 -0.00039 2.22455 A9 2.20538 0.00006 0.00000 0.00038 0.00038 2.20575 A10 1.92771 -0.00001 0.00000 -0.00003 -0.00003 1.92768 A11 2.33127 -0.00000 0.00000 -0.00002 -0.00002 2.33124 A12 2.02421 0.00001 0.00000 0.00005 0.00005 2.02426 A13 1.86361 0.00001 0.00000 0.00003 0.00003 1.86364 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-5.659547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3626 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0762 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3552 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0777 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3626 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0762 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.5718 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.9784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.1618 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3589 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 127.4793 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 106.1618 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.4793 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 126.3589 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.4497 -DE/DX = 0.0 ! ! A11 A(3,4,6) 133.5718 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.9784 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.777 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.355188 3 6 0 1.376506 0.000000 1.754105 4 6 0 2.101125 0.000000 0.608914 5 8 0 1.276767 0.000000 -0.476088 6 1 0 3.156618 0.000000 0.398996 7 1 0 1.768302 0.000000 2.758099 8 1 0 -0.867919 -0.000000 1.994113 9 1 0 -0.779693 -0.000000 -0.741760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355188 0.000000 3 C 2.229720 1.433145 0.000000 4 C 2.187579 2.229720 1.355188 0.000000 5 O 1.362642 2.232421 2.232421 1.362642 0.000000 6 H 3.181734 3.298263 2.237211 1.076164 2.073550 7 H 3.276279 2.257222 1.077733 2.174803 3.271325 8 H 2.174803 1.077733 2.257222 3.276279 3.271325 9 H 1.076164 2.237211 3.298263 3.181734 2.073550 6 7 8 9 6 H 0.000000 7 H 2.737295 0.000000 8 H 4.329122 2.744692 0.000000 9 H 4.098276 4.329122 2.737295 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 1.093790 0.345590 2 6 0 -0.000000 0.716572 -0.956041 3 6 0 -0.000000 -0.716572 -0.956041 4 6 0 -0.000000 -1.093790 0.345590 5 8 0 0.000000 -0.000000 1.158251 6 1 0 0.000000 -2.049138 0.841007 7 1 0 -0.000000 -1.372346 -1.811301 8 1 0 0.000000 1.372346 -1.811301 9 1 0 0.000000 2.049138 0.841007 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4824539 9.3165889 4.6993948 B after Tr= 0.000000 0.000000 -0.000000 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 O,1,B4,2,A3,3,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.35518828 B2=1.43314466 B3=1.35518828 B4=1.36264211 B5=1.07616425 B6=1.07773304 B7=1.07773304 B8=1.07616425 A1=106.1617777 A2=106.1617777 A3=110.44973937 A4=133.57181117 A5=127.47933501 A6=126.35888729 A7=133.57181117 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H4O1\BESSELMAN\03-Apr -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O fura n C2v\\0,1\C,0.,0.,0.\C,0.,0.,1.355188282\C,1.3765061945,0.,1.75410471 09\C,2.1011251082,0.,0.6089135872\O,1.2767670914,0.,-0.4760875115\H,3. 1566175573,0.,0.3989964883\H,1.7683017241,0.,2.7580991214\H,-0.8679193 271,0.,1.9941128119\H,-0.7796929014,0.,-0.7417603912\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-230.0937374\RMSD=9.378e-09\RMSF=3.234e-05\Dipo le=-0.0781211,0.,0.2695658\Quadrupole=2.7333916,-2.9824261,0.2490345,0 .,0.7859876,0.\PG=C02V [C2(O1),SGV(C4H4)]\\@ The archive entry for this job was punched. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:14:54 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/126959/Gau-73107.chk" --------------- C4H4O furan C2v --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.355188282 C,0,1.3765061945,0.,1.7541047109 C,0,2.1011251082,0.,0.6089135872 O,0,1.2767670914,0.,-0.4760875115 H,0,3.1566175573,0.,0.3989964883 H,0,1.7683017241,0.,2.7580991214 H,0,-0.8679193271,0.,1.9941128119 H,0,-0.7796929014,0.,-0.7417603912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3626 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0762 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4331 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0777 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3552 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0777 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3626 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0762 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.4497 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 133.5718 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 115.9784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.1618 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3589 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 127.4793 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.1618 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 127.4793 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 126.3589 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 110.4497 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 133.5718 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 115.9784 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 106.777 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,1) 180.0 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 0.000000 -0.000000 0.000000 2 6 0 0.000000 -0.000000 1.355188 3 6 0 1.376506 0.000000 1.754105 4 6 0 2.101125 0.000000 0.608914 5 8 0 1.276767 -0.000000 -0.476088 6 1 0 3.156618 0.000000 0.398996 7 1 0 1.768302 0.000000 2.758099 8 1 0 -0.867919 -0.000000 1.994113 9 1 0 -0.779693 -0.000000 -0.741760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355188 0.000000 3 C 2.229720 1.433145 0.000000 4 C 2.187579 2.229720 1.355188 0.000000 5 O 1.362642 2.232421 2.232421 1.362642 0.000000 6 H 3.181734 3.298263 2.237211 1.076164 2.073550 7 H 3.276279 2.257222 1.077733 2.174803 3.271325 8 H 2.174803 1.077733 2.257222 3.276279 3.271325 9 H 1.076164 2.237211 3.298263 3.181734 2.073550 6 7 8 9 6 H 0.000000 7 H 2.737295 0.000000 8 H 4.329122 2.744692 0.000000 9 H 4.098276 4.329122 2.737295 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 1.093790 0.345590 2 6 0 0.000000 0.716572 -0.956041 3 6 0 -0.000000 -0.716572 -0.956041 4 6 0 -0.000000 -1.093790 0.345590 5 8 0 -0.000000 -0.000000 1.158251 6 1 0 -0.000000 -2.049138 0.841007 7 1 0 0.000000 -1.372346 -1.811301 8 1 0 0.000000 1.372346 -1.811301 9 1 0 0.000000 2.049138 0.841007 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4824539 9.3165889 4.6993948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.0889807639 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= 159 RedAO= T EigKep= 1.95D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126959/Gau-73107.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) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=102016338. 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) = -230.093737444 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 159 NOA= 18 NOB= 18 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.75188715D+02 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=102020527. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.41D-14 5.56D-09 XBig12= 5.58D+01 5.31D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.41D-14 5.56D-09 XBig12= 2.26D+01 1.55D+00. 18 vectors produced by pass 2 Test12= 1.41D-14 5.56D-09 XBig12= 5.35D-01 1.39D-01. 18 vectors produced by pass 3 Test12= 1.41D-14 5.56D-09 XBig12= 5.53D-03 1.94D-02. 18 vectors produced by pass 4 Test12= 1.41D-14 5.56D-09 XBig12= 2.37D-05 9.07D-04. 18 vectors produced by pass 5 Test12= 1.41D-14 5.56D-09 XBig12= 6.38D-08 3.58D-05. 11 vectors produced by pass 6 Test12= 1.41D-14 5.56D-09 XBig12= 7.73D-11 1.66D-06. 2 vectors produced by pass 7 Test12= 1.41D-14 5.56D-09 XBig12= 1.25D-13 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 47.08 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) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.19439 -10.22340 -10.22338 -10.17495 -10.17452 Alpha occ. eigenvalues -- -1.11718 -0.80715 -0.75215 -0.60600 -0.57605 Alpha occ. eigenvalues -- -0.54920 -0.45641 -0.45234 -0.41932 -0.40598 Alpha occ. eigenvalues -- -0.38175 -0.28828 -0.23905 Alpha virt. eigenvalues -- -0.00505 0.00966 0.02544 0.03095 0.04699 Alpha virt. eigenvalues -- 0.04758 0.05258 0.05912 0.07505 0.09067 Alpha virt. eigenvalues -- 0.10179 0.10483 0.10944 0.14573 0.15490 Alpha virt. eigenvalues -- 0.15583 0.16159 0.17355 0.19243 0.19731 Alpha virt. eigenvalues -- 0.21174 0.22148 0.22982 0.23229 0.25476 Alpha virt. eigenvalues -- 0.27007 0.30356 0.31979 0.35777 0.40844 Alpha virt. eigenvalues -- 0.42486 0.43882 0.47617 0.48786 0.49320 Alpha virt. eigenvalues -- 0.53660 0.54963 0.56202 0.57539 0.58933 Alpha virt. eigenvalues -- 0.61132 0.61715 0.65063 0.67004 0.70343 Alpha virt. eigenvalues -- 0.72187 0.74271 0.75285 0.77659 0.78052 Alpha virt. eigenvalues -- 0.79047 0.82837 0.86452 0.88549 0.90739 Alpha virt. eigenvalues -- 0.96487 1.02189 1.06147 1.09288 1.13189 Alpha virt. eigenvalues -- 1.13738 1.16022 1.18066 1.19055 1.24656 Alpha virt. eigenvalues -- 1.27757 1.28816 1.29918 1.38145 1.40758 Alpha virt. eigenvalues -- 1.43522 1.44544 1.49319 1.57525 1.62283 Alpha virt. eigenvalues -- 1.64774 1.73482 1.78681 1.81263 1.94053 Alpha virt. eigenvalues -- 2.07091 2.10582 2.14513 2.23771 2.26130 Alpha virt. eigenvalues -- 2.34629 2.38928 2.42696 2.49656 2.60841 Alpha virt. eigenvalues -- 2.69373 2.71213 2.71825 2.75931 2.78127 Alpha virt. eigenvalues -- 2.82290 2.82646 2.88109 2.98462 3.01804 Alpha virt. eigenvalues -- 3.08685 3.12094 3.14371 3.20120 3.23059 Alpha virt. eigenvalues -- 3.23411 3.31828 3.36344 3.37929 3.48165 Alpha virt. eigenvalues -- 3.48556 3.53275 3.55277 3.55645 3.59760 Alpha virt. eigenvalues -- 3.60056 3.64301 3.66322 3.68456 3.69173 Alpha virt. eigenvalues -- 3.69723 3.90930 3.91837 4.04339 4.04837 Alpha virt. eigenvalues -- 4.45561 4.60225 4.90980 4.97063 5.47277 Alpha virt. eigenvalues -- 5.92713 6.91475 6.93231 7.05125 7.32645 Alpha virt. eigenvalues -- 7.41928 23.73192 23.93101 24.11625 24.12939 Alpha virt. eigenvalues -- 49.94227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950224 0.586239 -0.038934 -0.144717 0.206650 0.014859 2 C 0.586239 4.801731 0.457871 -0.038934 -0.051591 0.000464 3 C -0.038934 0.457871 4.801731 0.586239 -0.051591 -0.031652 4 C -0.144717 -0.038934 0.586239 4.950224 0.206650 0.410151 5 O 0.206650 -0.051591 -0.051591 0.206650 8.069754 -0.042322 6 H 0.014859 0.000464 -0.031652 0.410151 -0.042322 0.540384 7 H 0.010970 -0.041010 0.409284 -0.043420 0.007748 -0.001742 8 H -0.043420 0.409284 -0.041010 0.010970 0.007748 -0.000122 9 H 0.410151 -0.031652 0.000464 0.014859 -0.042322 -0.000255 7 8 9 1 C 0.010970 -0.043420 0.410151 2 C -0.041010 0.409284 -0.031652 3 C 0.409284 -0.041010 0.000464 4 C -0.043420 0.010970 0.014859 5 O 0.007748 0.007748 -0.042322 6 H -0.001742 -0.000122 -0.000255 7 H 0.570636 -0.001898 -0.000122 8 H -0.001898 0.570636 -0.001742 9 H -0.000122 -0.001742 0.540384 Mulliken charges: 1 1 C 0.047978 2 C -0.092401 3 C -0.092401 4 C 0.047978 5 O -0.310725 6 H 0.110234 7 H 0.089552 8 H 0.089552 9 H 0.110234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158211 2 C -0.002849 3 C -0.002849 4 C 0.158211 5 O -0.310725 APT charges: 1 1 C 0.126996 2 C -0.078743 3 C -0.078743 4 C 0.126996 5 O -0.433794 6 H 0.090101 7 H 0.078543 8 H 0.078543 9 H 0.090101 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.217097 2 C -0.000200 3 C -0.000200 4 C 0.217097 5 O -0.433794 Electronic spatial extent (au): = 291.0336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7134 Tot= 0.7134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3583 YY= -24.3640 ZZ= -28.3183 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0115 YY= 3.9829 ZZ= 0.0286 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2233 XYY= 0.0000 XXY= -0.0000 XXZ= 3.2544 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3411 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2203 YYYY= -166.7521 ZZZZ= -167.5440 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -42.9238 XXZZ= -37.4049 YYZZ= -48.7478 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.610889807639D+02 E-N=-8.589812225871D+02 KE= 2.291980831899D+02 Symmetry A1 KE= 1.436633567714D+02 Symmetry A2 KE= 2.427149036627D+00 Symmetry B1 KE= 6.365236069524D+00 Symmetry B2 KE= 7.674234131239D+01 Exact polarizability: 33.448 0.000 55.805 0.000 -0.000 51.988 Approx polarizability: 48.159 0.000 84.021 -0.000 -0.000 86.850 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 --- -0.0010 -0.0009 -0.0004 3.8994 5.0270 8.9774 Low frequencies --- 615.6681 621.4335 726.6556 Diagonal vibrational polarizability: 7.0780820 0.4414436 2.2824939 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 -- 615.6681 621.4335 726.6556 Red. masses -- 2.7982 3.2255 1.3175 Frc consts -- 0.6249 0.7339 0.4099 IR Inten -- 0.0000 25.0735 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 -0.00 -0.21 -0.00 -0.00 0.12 -0.00 -0.00 2 6 0.25 0.00 -0.00 0.10 0.00 -0.00 0.02 0.00 -0.00 3 6 -0.25 -0.00 0.00 0.10 0.00 -0.00 -0.02 0.00 0.00 4 6 0.14 0.00 0.00 -0.21 -0.00 -0.00 -0.12 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 6 1 0.45 -0.00 0.00 -0.64 0.00 0.00 0.62 -0.00 -0.00 7 1 -0.46 0.00 0.00 -0.05 0.00 -0.00 0.32 -0.00 0.00 8 1 0.46 0.00 -0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 9 1 -0.45 -0.00 -0.00 -0.64 -0.00 -0.00 -0.62 -0.00 -0.00 4 5 6 B1 B1 A2 Frequencies -- 753.1281 844.0766 869.4895 Red. masses -- 1.2607 1.3054 1.3471 Frc consts -- 0.4213 0.5480 0.6000 IR Inten -- 112.2537 0.1292 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 2 6 -0.04 0.00 -0.00 0.08 -0.00 0.00 0.11 -0.00 0.00 3 6 -0.04 0.00 0.00 0.08 -0.00 -0.00 -0.11 -0.00 -0.00 4 6 -0.09 -0.00 -0.00 -0.08 -0.00 -0.00 0.05 0.00 -0.00 5 8 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 1 0.44 -0.00 -0.00 0.50 -0.00 0.00 -0.27 0.00 -0.00 7 1 0.55 -0.00 -0.00 -0.49 0.00 -0.00 0.64 -0.00 -0.00 8 1 0.55 0.00 -0.00 -0.49 -0.00 0.00 -0.64 0.00 0.00 9 1 0.44 0.00 0.00 0.50 0.00 -0.00 0.27 0.00 -0.00 7 8 9 A1 B2 A1 Frequencies -- 889.4363 894.9781 1010.2112 Red. masses -- 4.8781 5.9284 1.5144 Frc consts -- 2.2737 2.7978 0.9106 IR Inten -- 16.3921 0.9088 44.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 -0.07 0.00 0.15 0.18 0.00 0.08 -0.04 2 6 -0.00 -0.03 -0.15 -0.00 -0.26 0.30 0.00 -0.09 0.01 3 6 0.00 0.03 -0.15 0.00 -0.26 -0.30 -0.00 0.09 0.01 4 6 -0.00 0.22 -0.07 -0.00 0.15 -0.18 0.00 -0.08 -0.04 5 8 -0.00 0.00 0.38 0.00 0.14 -0.00 -0.00 -0.00 0.10 6 1 0.00 0.02 -0.47 0.00 0.30 0.09 -0.00 -0.17 -0.20 7 1 -0.00 -0.33 0.12 -0.00 -0.12 -0.41 0.00 0.55 -0.33 8 1 0.00 0.33 0.12 0.00 -0.12 0.41 -0.00 -0.55 -0.33 9 1 0.00 -0.02 -0.47 -0.00 0.30 -0.09 -0.00 0.17 -0.20 10 11 12 B2 A1 A1 Frequencies -- 1058.3595 1079.3749 1163.4622 Red. masses -- 1.7695 2.9788 1.7680 Frc consts -- 1.1678 2.0447 1.4101 IR Inten -- 1.0444 12.0201 0.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.03 0.00 0.23 -0.06 0.00 0.04 0.04 2 6 -0.00 0.02 0.03 -0.00 0.16 0.00 0.00 0.10 -0.12 3 6 -0.00 0.02 -0.03 -0.00 -0.16 0.00 -0.00 -0.10 -0.12 4 6 0.00 -0.15 0.03 0.00 -0.23 -0.06 0.00 -0.04 0.04 5 8 -0.00 0.13 -0.00 -0.00 0.00 0.10 -0.00 -0.00 0.10 6 1 -0.00 0.02 0.37 -0.00 -0.36 -0.28 0.00 0.21 0.55 7 1 0.00 0.45 -0.36 -0.00 -0.41 0.18 0.00 0.13 -0.32 8 1 0.00 0.45 0.36 0.00 0.41 0.18 -0.00 -0.13 -0.32 9 1 0.00 0.02 -0.37 -0.00 0.36 -0.28 -0.00 -0.21 0.55 13 14 15 B2 B2 A1 Frequencies -- 1192.2729 1290.3712 1412.4897 Red. masses -- 2.5373 1.2482 2.8939 Frc consts -- 2.1251 1.2245 3.4018 IR Inten -- 19.7689 0.3039 3.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.12 0.00 -0.04 0.06 -0.00 -0.13 -0.00 2 6 -0.00 0.01 -0.02 0.00 0.06 0.03 -0.00 0.24 0.09 3 6 -0.00 0.01 0.02 -0.00 0.06 -0.03 0.00 -0.24 0.09 4 6 0.00 -0.12 -0.12 -0.00 -0.04 -0.06 -0.00 0.13 -0.00 5 8 -0.00 0.24 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.04 6 1 -0.00 -0.27 -0.43 0.00 0.25 0.50 0.00 -0.05 -0.39 7 1 -0.00 -0.32 0.28 -0.00 -0.32 0.26 0.00 0.35 -0.37 8 1 -0.00 -0.32 -0.28 0.00 -0.32 -0.26 -0.00 -0.35 -0.37 9 1 0.00 -0.27 0.43 -0.00 0.25 -0.50 0.00 0.05 -0.39 16 17 18 A1 B2 B2 Frequencies -- 1506.9716 1589.5389 3241.0221 Red. masses -- 3.2884 4.4455 1.0899 Frc consts -- 4.3999 6.6178 6.7452 IR Inten -- 19.4883 0.0205 2.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.27 -0.00 -0.05 -0.25 -0.00 0.01 0.01 2 6 0.00 -0.02 -0.16 -0.00 0.10 0.28 0.00 -0.03 0.05 3 6 -0.00 0.02 -0.16 0.00 0.10 -0.28 0.00 -0.03 -0.05 4 6 -0.00 -0.01 0.27 0.00 -0.05 0.25 -0.00 0.01 -0.01 5 8 0.00 -0.00 -0.08 -0.00 0.02 0.00 -0.00 0.00 0.00 6 1 -0.00 -0.42 -0.44 -0.00 -0.32 -0.16 -0.00 -0.19 0.09 7 1 -0.00 -0.06 -0.15 0.00 -0.45 0.09 0.00 0.41 0.54 8 1 -0.00 0.06 -0.15 0.00 -0.45 -0.09 -0.00 0.41 -0.54 9 1 -0.00 0.42 -0.44 0.00 -0.32 0.16 0.00 -0.19 -0.09 19 20 21 A1 B2 A1 Frequencies -- 3250.9693 3273.7370 3280.0274 Red. masses -- 1.0943 1.1001 1.1081 Frc consts -- 6.8144 6.9463 7.0243 IR Inten -- 0.1712 0.1388 0.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 -0.00 0.04 -0.05 0.00 -0.01 0.02 -0.00 0.02 -0.02 3 6 -0.00 -0.04 -0.05 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 4 6 0.00 0.02 -0.01 -0.00 -0.05 0.03 -0.00 -0.05 0.03 5 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.25 0.13 0.00 0.60 -0.31 0.00 0.57 -0.30 7 1 0.00 0.39 0.51 0.00 0.12 0.17 0.00 0.17 0.22 8 1 0.00 -0.39 0.51 -0.00 0.12 -0.17 0.00 -0.17 0.22 9 1 -0.00 0.25 0.13 -0.00 0.60 0.31 0.00 -0.57 -0.30 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 68.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 190.324280 193.712659 384.036939 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) 0.45509 0.44713 0.22554 Rotational constants (GHZ): 9.48245 9.31659 4.69939 Zero-point vibrational energy 182811.4 (Joules/Mol) 43.69297 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 885.81 894.10 1045.50 1083.58 1214.44 (Kelvin) 1251.00 1279.70 1287.67 1453.47 1522.74 1552.98 1673.96 1715.41 1856.56 2032.26 2168.20 2286.99 4663.11 4677.42 4710.18 4719.23 Zero-point correction= 0.069629 (Hartree/Particle) Thermal correction to Energy= 0.073351 Thermal correction to Enthalpy= 0.074295 Thermal correction to Gibbs Free Energy= 0.044017 Sum of electronic and zero-point Energies= -230.024108 Sum of electronic and thermal Energies= -230.020386 Sum of electronic and thermal Enthalpies= -230.019442 Sum of electronic and thermal Free Energies= -230.049720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.028 13.407 63.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 22.786 Vibrational 44.251 7.445 2.370 Vibration 1 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.566930D-20 -20.246471 -46.619222 Total V=0 0.603527D+12 11.780697 27.126057 Vib (Bot) 0.120707D-31 -31.918267 -73.494527 Vib (Bot) 1 0.238616D+00 -0.622300 -1.432898 Vib (V=0) 0.128499D+01 0.108900 0.250752 Vib (V=0) 1 0.105402D+01 0.022849 0.052611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220530D+08 7.343468 16.908961 Rotational 0.212975D+05 4.328328 9.966344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053354 -0.000000000 -0.000015768 2 6 0.000008125 -0.000000000 -0.000067369 3 6 0.000029156 -0.000000000 -0.000061274 4 6 -0.000036655 -0.000000000 -0.000041853 5 8 -0.000018436 -0.000000000 0.000063614 6 1 -0.000009739 0.000000000 0.000008103 7 1 -0.000048302 0.000000000 0.000041551 8 1 0.000018600 0.000000000 0.000060939 9 1 0.000003897 0.000000000 0.000012055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067369 RMS 0.000032333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062098 RMS 0.000024806 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 --- 0.01114 0.01341 0.01509 0.02486 0.05416 Eigenvalues --- 0.05691 0.09184 0.10037 0.10398 0.11366 Eigenvalues --- 0.20577 0.24273 0.31811 0.35383 0.37185 Eigenvalues --- 0.37486 0.37569 0.38148 0.42534 0.45897 Eigenvalues --- 0.54537 Angle between quadratic step and forces= 27.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029056 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56093 -0.00002 0.00000 -0.00004 -0.00004 2.56090 R2 2.57502 -0.00004 0.00000 -0.00011 -0.00011 2.57491 R3 2.03366 -0.00001 0.00000 -0.00003 -0.00003 2.03363 R4 2.70825 -0.00005 0.00000 -0.00009 -0.00009 2.70816 R5 2.03662 0.00002 0.00000 0.00005 0.00005 2.03667 R6 2.56093 -0.00002 0.00000 -0.00004 -0.00004 2.56090 R7 2.03662 0.00002 0.00000 0.00005 0.00005 2.03667 R8 2.57502 -0.00004 0.00000 -0.00011 -0.00011 2.57491 R9 2.03366 -0.00001 0.00000 -0.00003 -0.00003 2.03363 A1 1.92771 -0.00001 0.00000 -0.00006 -0.00006 1.92765 A2 2.33127 -0.00000 0.00000 -0.00000 -0.00000 2.33127 A3 2.02421 0.00001 0.00000 0.00006 0.00006 2.02427 A4 1.85287 0.00000 0.00000 0.00001 0.00001 1.85289 A5 2.20538 0.00006 0.00000 0.00063 0.00063 2.20601 A6 2.22493 -0.00006 0.00000 -0.00065 -0.00065 2.22429 A7 1.85287 0.00000 0.00000 0.00001 0.00001 1.85289 A8 2.22493 -0.00006 0.00000 -0.00065 -0.00065 2.22429 A9 2.20538 0.00006 0.00000 0.00063 0.00063 2.20601 A10 1.92771 -0.00001 0.00000 -0.00006 -0.00006 1.92765 A11 2.33127 -0.00000 0.00000 -0.00000 -0.00000 2.33127 A12 2.02421 0.00001 0.00000 0.00006 0.00006 2.02427 A13 1.86361 0.00001 0.00000 0.00009 0.00009 1.86370 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 -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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-8.888889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3626 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0762 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4331 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3552 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0777 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3626 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0762 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.5718 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.9784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.1618 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3589 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 127.4793 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 106.1618 -DE/DX = 0.0 ! ! A8 A(2,3,7) 127.4793 -DE/DX = -0.0001 ! ! A9 A(4,3,7) 126.3589 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 110.4497 -DE/DX = 0.0 ! ! A11 A(3,4,6) 133.5718 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.9784 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.777 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -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 0.280658D+00 0.713361D+00 0.237952D+01 x -0.781213D-01 -0.198564D+00 -0.662340D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.269566D+00 0.685169D+00 0.228548D+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 0.470804D+02 0.697659D+01 0.776250D+01 aniso 0.207143D+02 0.306954D+01 0.341532D+01 xx 0.555093D+02 0.822563D+01 0.915225D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.334478D+02 0.495645D+01 0.551479D+01 zx 0.102043D+01 0.151212D+00 0.168246D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.522840D+02 0.774768D+01 0.862046D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 0.71283727 -0.00000000 2.45972551 6 3.42108818 0.00000000 2.45972551 6 4.13392544 0.00000000 -0.00000000 8 2.06696272 0.00000000 -1.53570673 1 5.93927235 0.00000000 -0.93620408 1 4.66032121 0.00000000 4.07593208 1 -0.52639577 -0.00000000 4.07593208 1 -1.80534690 -0.00000000 -0.93620408 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.280658D+00 0.713361D+00 0.237952D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.280658D+00 0.713361D+00 0.237952D+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 0.470804D+02 0.697659D+01 0.776250D+01 aniso 0.207143D+02 0.306954D+01 0.341532D+01 xx 0.558050D+02 0.826945D+01 0.920101D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.334478D+02 0.495645D+01 0.551479D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.519882D+02 0.770386D+01 0.857170D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H4O1\BESSELMAN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H4O furan C2v\\0,1\C,0.,0.,0.\C,0.,0.,1.355188282\C,1. 3765061945,0.,1.7541047109\C,2.1011251082,0.,0.6089135872\O,1.27676709 14,0.,-0.4760875115\H,3.1566175573,0.,0.3989964883\H,1.7683017241,0.,2 .7580991214\H,-0.8679193271,0.,1.9941128119\H,-0.7796929014,0.,-0.7417 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WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 2 minutes 48.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 49.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:17:43 2024.