Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610717/Gau-26864.inp" -scrdir="/scratch/webmo-5066/610717/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26865. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 13-Apr-2019 ****************************************** -------------------------------------------- #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; ------ C4H4O2 ------ 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 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 1 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52909 B2 1.52909 B3 1.52909 B4 1.20574 B5 1.11366 B6 1.11366 B7 1.20574 B8 1.11366 B9 1.11366 A1 92.83508 A2 87.16492 A3 133.58246 A4 112.77102 A5 112.77102 A6 133.58246 A7 112.77102 A8 112.77102 D1 0. D2 180. D3 113.54649 D4 -113.54649 D5 180. D6 113.54649 D7 -113.54649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 estimate D2E/DX2 ! ! R2 R(1,4) 1.5291 estimate D2E/DX2 ! ! R3 R(1,9) 1.1137 estimate D2E/DX2 ! ! R4 R(1,10) 1.1137 estimate D2E/DX2 ! ! R5 R(2,3) 1.5291 estimate D2E/DX2 ! ! R6 R(2,8) 1.2057 estimate D2E/DX2 ! ! R7 R(3,4) 1.5291 estimate D2E/DX2 ! ! R8 R(3,6) 1.1137 estimate D2E/DX2 ! ! R9 R(3,7) 1.1137 estimate D2E/DX2 ! ! R10 R(4,5) 1.2057 estimate D2E/DX2 ! ! A1 A(2,1,4) 87.1649 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.771 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.771 estimate D2E/DX2 ! ! A4 A(4,1,9) 112.771 estimate D2E/DX2 ! ! A5 A(4,1,10) 112.771 estimate D2E/DX2 ! ! A6 A(9,1,10) 115.4049 estimate D2E/DX2 ! ! A7 A(1,2,3) 92.8351 estimate D2E/DX2 ! ! A8 A(1,2,8) 133.5825 estimate D2E/DX2 ! ! A9 A(3,2,8) 133.5825 estimate D2E/DX2 ! ! A10 A(2,3,4) 87.1649 estimate D2E/DX2 ! ! A11 A(2,3,6) 112.771 estimate D2E/DX2 ! ! A12 A(2,3,7) 112.771 estimate D2E/DX2 ! ! A13 A(4,3,6) 112.771 estimate D2E/DX2 ! ! A14 A(4,3,7) 112.771 estimate D2E/DX2 ! ! A15 A(6,3,7) 115.4049 estimate D2E/DX2 ! ! A16 A(1,4,3) 92.8351 estimate D2E/DX2 ! ! A17 A(1,4,5) 133.5825 estimate D2E/DX2 ! ! A18 A(3,4,5) 133.5825 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 113.5465 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -66.4535 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -113.5465 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 66.4535 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,3) -113.5465 estimate D2E/DX2 ! ! D10 D(9,1,4,5) 66.4535 estimate D2E/DX2 ! ! D11 D(10,1,4,3) 113.5465 estimate D2E/DX2 ! ! D12 D(10,1,4,5) -66.4535 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,6) 113.5465 estimate D2E/DX2 ! ! D15 D(1,2,3,7) -113.5465 estimate D2E/DX2 ! ! D16 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(8,2,3,6) -66.4535 estimate D2E/DX2 ! ! D18 D(8,2,3,7) 66.4535 estimate D2E/DX2 ! ! D19 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D21 D(6,3,4,1) -113.5465 estimate D2E/DX2 ! ! D22 D(6,3,4,5) 66.4535 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 113.5465 estimate D2E/DX2 ! ! D24 D(7,3,4,5) -66.4535 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= 62 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 1.529086 3 6 0 1.527215 0.000000 1.604717 4 6 0 1.527215 0.000000 0.075631 5 8 0 2.400632 0.000000 -0.755604 6 1 0 1.937439 0.941361 2.035759 7 1 0 1.937439 -0.941361 2.035759 8 8 0 -0.873417 0.000000 2.360321 9 1 0 -0.410224 -0.941361 -0.431042 10 1 0 -0.410224 0.941361 -0.431042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529086 0.000000 3 C 2.215288 1.529086 0.000000 4 C 1.529086 2.108298 1.529086 0.000000 5 O 2.516738 3.314038 2.516738 1.205740 0.000000 6 H 2.963805 2.212814 1.113661 2.212814 2.982015 7 H 2.963805 2.212814 1.113661 2.212814 2.982015 8 O 2.516738 1.205740 2.516738 3.314038 4.519778 9 H 1.113661 2.212814 2.963805 2.212814 2.982015 10 H 1.113661 2.212814 2.963805 2.212814 2.982015 6 7 8 9 10 6 H 0.000000 7 H 1.882722 0.000000 8 O 2.982015 2.982015 0.000000 9 H 3.891178 3.405382 2.982015 0.000000 10 H 3.405382 3.891178 2.982015 1.882722 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.107644 0.000000 2 6 0 -1.054149 0.000000 0.000000 3 6 0 -0.000000 -1.107644 0.000000 4 6 0 1.054149 -0.000000 0.000000 5 8 0 2.259889 -0.000000 0.000000 6 1 0 0.000000 -1.702691 0.941361 7 1 0 0.000000 -1.702691 -0.941361 8 8 0 -2.259889 0.000000 0.000000 9 1 0 0.000000 1.702691 -0.941361 10 1 0 0.000000 1.702691 0.941361 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3048168 2.6101987 2.1861123 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4655409839 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 98 RedAO= T EigKep= 2.20D-03 NBF= 26 9 7 7 3 11 16 19 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 3 11 16 19 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 (B3U) (AG) (B2U) (AG) (B3U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B3U) (B2U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (B3U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B2U) (AG) (B3U) (B3G) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B2U) (B1G) (AG) (B3U) (AG) (B3G) (AU) (B1U) (B3U) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B2G) (B3U) (B1U) (AG) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=13332139. 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) = -305.230467520 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (B1G) (AG) (B3G) (B3U) (B2U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B1U) (B1G) (AG) (B2G) (B2U) (B3U) (B3U) (AG) (B3G) (AG) (B1U) (B3G) (B1G) (AG) (B3U) (B2U) (B1U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B2U) (B1G) (AG) (B3U) (AG) (B3G) (B1U) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B2G) (B3U) (B1U) (AG) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16555 -19.16555 -10.29812 -10.29812 -10.21847 Alpha occ. eigenvalues -- -10.21845 -1.06505 -1.05962 -0.86838 -0.71191 Alpha occ. eigenvalues -- -0.56461 -0.54245 -0.51317 -0.47343 -0.47164 Alpha occ. eigenvalues -- -0.44082 -0.41249 -0.40936 -0.39815 -0.36350 Alpha occ. eigenvalues -- -0.27645 -0.24992 Alpha virt. eigenvalues -- -0.06027 -0.01715 0.07909 0.11179 0.12182 Alpha virt. eigenvalues -- 0.15514 0.17274 0.21004 0.23521 0.26734 Alpha virt. eigenvalues -- 0.30763 0.31234 0.51667 0.51955 0.53445 Alpha virt. eigenvalues -- 0.54956 0.56782 0.62592 0.63239 0.66913 Alpha virt. eigenvalues -- 0.69561 0.70987 0.77210 0.79268 0.81601 Alpha virt. eigenvalues -- 0.81966 0.83376 0.86685 0.87449 0.87706 Alpha virt. eigenvalues -- 0.90737 1.01175 1.06860 1.09534 1.10958 Alpha virt. eigenvalues -- 1.12266 1.26958 1.28944 1.42800 1.48877 Alpha virt. eigenvalues -- 1.59680 1.62314 1.66559 1.67483 1.69784 Alpha virt. eigenvalues -- 1.72576 1.75431 1.78291 1.80569 1.87833 Alpha virt. eigenvalues -- 1.90219 1.97235 1.97783 1.98459 2.06780 Alpha virt. eigenvalues -- 2.11817 2.22186 2.24027 2.26863 2.28489 Alpha virt. eigenvalues -- 2.39802 2.43294 2.57676 2.62391 2.76305 Alpha virt. eigenvalues -- 2.79075 2.90554 2.96227 3.01617 3.08584 Alpha virt. eigenvalues -- 3.93627 4.08306 4.10065 4.37541 4.63782 Alpha virt. eigenvalues -- 4.74397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.678820 0.301384 -0.429267 0.301384 -0.057980 0.015164 2 C 0.301384 4.552236 0.301384 -0.096184 0.000714 -0.020164 3 C -0.429267 0.301384 5.678820 0.301384 -0.057980 0.335207 4 C 0.301384 -0.096184 0.301384 4.552236 0.586497 -0.020164 5 O -0.057980 0.000714 -0.057980 0.586497 7.943741 0.000197 6 H 0.015164 -0.020164 0.335207 -0.020164 0.000197 0.486734 7 H 0.015164 -0.020164 0.335207 -0.020164 0.000197 -0.004867 8 O -0.057980 0.586497 -0.057980 0.000714 -0.000042 0.000197 9 H 0.335207 -0.020164 0.015164 -0.020164 0.000197 -0.000151 10 H 0.335207 -0.020164 0.015164 -0.020164 0.000197 -0.001260 7 8 9 10 1 C 0.015164 -0.057980 0.335207 0.335207 2 C -0.020164 0.586497 -0.020164 -0.020164 3 C 0.335207 -0.057980 0.015164 0.015164 4 C -0.020164 0.000714 -0.020164 -0.020164 5 O 0.000197 -0.000042 0.000197 0.000197 6 H -0.004867 0.000197 -0.000151 -0.001260 7 H 0.486734 0.000197 -0.001260 -0.000151 8 O 0.000197 7.943741 0.000197 0.000197 9 H -0.001260 0.000197 0.486734 -0.004867 10 H -0.000151 0.000197 -0.004867 0.486734 Mulliken charges: 1 1 C -0.437102 2 C 0.434626 3 C -0.437102 4 C 0.434626 5 O -0.415738 6 H 0.209107 7 H 0.209107 8 O -0.415738 9 H 0.209107 10 H 0.209107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018888 2 C 0.434626 3 C -0.018888 4 C 0.434626 5 O -0.415738 8 O -0.415738 Electronic spatial extent (au): = 528.0846 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2332 YY= -30.7544 ZZ= -30.3259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4621 YY= 6.0168 ZZ= 6.4452 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0281 YYYY= -149.4201 ZZZZ= -39.7753 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -100.0858 XXZZ= -75.2440 YYZZ= -25.7141 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.124655409839D+02 E-N=-1.138115929579D+03 KE= 3.025224627347D+02 Symmetry AG KE= 1.374924694422D+02 Symmetry B1G KE= 7.471974432156D+00 Symmetry B2G KE= 3.699097452945D+00 Symmetry B3G KE= 1.992897007028D+00 Symmetry AU KE=-1.139293934224D-20 Symmetry B1U KE= 5.672250747894D+00 Symmetry B2U KE= 4.202817459399D+01 Symmetry B3U KE= 1.041655990584D+02 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 -0.009274364 -0.000000000 -0.009745013 2 6 -0.008643565 -0.000000000 0.008226112 3 6 0.009274364 -0.000000000 0.009745013 4 6 0.008643565 -0.000000000 -0.008226112 5 8 -0.003472371 0.000000000 0.003304668 6 1 0.001861442 -0.014414823 0.001955906 7 1 0.001861442 0.014414823 0.001955906 8 8 0.003472371 0.000000000 -0.003304668 9 1 -0.001861442 0.014414823 -0.001955906 10 1 -0.001861442 -0.014414823 -0.001955906 ------------------------------------------------------------------- Cartesian Forces: Max 0.014414823 RMS 0.007194872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010741927 RMS 0.005016581 Search for a local minimum. Step number 1 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00381 0.00381 0.00381 0.04304 0.05850 Eigenvalues --- 0.05850 0.05850 0.07363 0.08125 0.08214 Eigenvalues --- 0.08389 0.23320 0.25000 0.25000 0.27594 Eigenvalues --- 0.28228 0.29508 0.29508 0.32215 0.32215 Eigenvalues --- 0.32215 0.32215 1.01991 1.01991 RFO step: Lambda=-6.28765697D-03 EMin= 3.81192068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03248424 RMS(Int)= 0.00063587 Iteration 2 RMS(Cart)= 0.00050462 RMS(Int)= 0.00008943 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008943 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 0.00929 0.00000 0.03082 0.03082 2.92038 R2 2.88955 0.00929 0.00000 0.03082 0.03082 2.92038 R3 2.10451 -0.01074 0.00000 -0.03271 -0.03271 2.07181 R4 2.10451 -0.01074 0.00000 -0.03271 -0.03271 2.07181 R5 2.88955 0.00929 0.00000 0.03082 0.03082 2.92038 R6 2.27852 -0.00479 0.00000 -0.00467 -0.00467 2.27385 R7 2.88955 0.00929 0.00000 0.03082 0.03082 2.92038 R8 2.10451 -0.01074 0.00000 -0.03271 -0.03271 2.07181 R9 2.10451 -0.01074 0.00000 -0.03271 -0.03271 2.07181 R10 2.27852 -0.00479 0.00000 -0.00467 -0.00467 2.27385 A1 1.52131 -0.00483 0.00000 -0.01229 -0.01239 1.50893 A2 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A3 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A4 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A5 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A6 2.01420 -0.00825 0.00000 -0.08125 -0.08100 1.93320 A7 1.62028 0.00483 0.00000 0.01229 0.01239 1.63266 A8 2.33145 -0.00241 0.00000 -0.00614 -0.00619 2.32526 A9 2.33145 -0.00241 0.00000 -0.00614 -0.00619 2.32526 A10 1.52131 -0.00483 0.00000 -0.01229 -0.01239 1.50893 A11 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A12 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A13 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A14 1.96823 0.00370 0.00000 0.02943 0.02935 1.99758 A15 2.01420 -0.00825 0.00000 -0.08125 -0.08100 1.93320 A16 1.62028 0.00483 0.00000 0.01229 0.01239 1.63266 A17 2.33145 -0.00241 0.00000 -0.00614 -0.00619 2.32526 A18 2.33145 -0.00241 0.00000 -0.00614 -0.00619 2.32526 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 1.98176 0.00242 0.00000 0.03058 0.03069 2.01245 D4 -1.15983 0.00242 0.00000 0.03058 0.03069 -1.12915 D5 -1.98176 -0.00242 0.00000 -0.03058 -0.03069 -2.01245 D6 1.15983 -0.00242 0.00000 -0.03058 -0.03069 1.12915 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 -1.98176 -0.00242 0.00000 -0.03058 -0.03069 -2.01245 D10 1.15983 -0.00242 0.00000 -0.03058 -0.03069 1.12915 D11 1.98176 0.00242 0.00000 0.03058 0.03069 2.01245 D12 -1.15983 0.00242 0.00000 0.03058 0.03069 -1.12915 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 1.98176 0.00242 0.00000 0.03058 0.03069 2.01245 D15 -1.98176 -0.00242 0.00000 -0.03058 -0.03069 -2.01245 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.15983 0.00242 0.00000 0.03058 0.03069 -1.12915 D18 1.15983 -0.00242 0.00000 -0.03058 -0.03069 1.12915 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.98176 -0.00242 0.00000 -0.03058 -0.03069 -2.01245 D22 1.15983 -0.00242 0.00000 -0.03058 -0.03069 1.12915 D23 1.98176 0.00242 0.00000 0.03058 0.03069 2.01245 D24 -1.15983 0.00242 0.00000 0.03058 0.03069 -1.12915 Item Value Threshold Converged? Maximum Force 0.010742 0.000450 NO RMS Force 0.005017 0.000300 NO Maximum Displacement 0.073902 0.001800 NO RMS Displacement 0.032489 0.001200 NO Predicted change in Energy=-3.289932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012679 0.000000 -0.013323 2 6 0 -0.003109 0.000000 1.532045 3 6 0 1.539894 0.000000 1.618039 4 6 0 1.530324 0.000000 0.072672 5 8 0 2.401951 0.000000 -0.756859 6 1 0 1.969279 0.902254 2.069214 7 1 0 1.969279 -0.902254 2.069214 8 8 0 -0.874736 0.000000 2.361576 9 1 0 -0.442064 -0.902254 -0.464498 10 1 0 -0.442064 0.902254 -0.464498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545397 0.000000 3 C 2.252071 1.545397 0.000000 4 C 1.545397 2.116881 1.545397 0.000000 5 O 2.526516 3.320150 2.526516 1.203268 0.000000 6 H 3.013168 2.234486 1.096354 2.234486 2.997992 7 H 3.013168 2.234486 1.096354 2.234486 2.997992 8 O 2.526516 1.203268 2.526516 3.320150 4.523418 9 H 1.096354 2.234486 3.013168 2.234486 2.997992 10 H 1.096354 2.234486 3.013168 2.234486 2.997992 6 7 8 9 10 6 H 0.000000 7 H 1.804507 0.000000 8 O 2.997992 2.997992 0.000000 9 H 3.935800 3.497753 2.997992 0.000000 10 H 3.497753 3.935800 2.997992 1.804507 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.126036 -0.000000 2 6 0 -1.058441 0.000000 0.000000 3 6 0 -0.000000 -1.126036 0.000000 4 6 0 1.058441 -0.000000 -0.000000 5 8 0 2.261709 -0.000000 0.000000 6 1 0 -0.000000 -1.748876 0.902254 7 1 0 0.000000 -1.748876 -0.902254 8 8 0 -2.261709 0.000000 0.000000 9 1 0 0.000000 1.748876 -0.902254 10 1 0 0.000000 1.748876 0.902254 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9763170 2.6076369 2.1663448 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.6095796854 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 98 RedAO= T EigKep= 2.50D-03 NBF= 26 9 7 7 3 11 16 19 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 3 11 16 19 Initial guess from the checkpoint file: "/scratch/webmo-5066/610717/Gau-26865.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 (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (B1G) (AG) (B3G) (B3U) (B2U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B1U) (B1G) (AG) (B2G) (B2U) (B3U) (B3U) (AG) (B3G) (AG) (B1U) (B3G) (B1G) (AG) (B3U) (B2U) (B1U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B2U) (B1G) (AG) (B3U) (AG) (B3G) (B1U) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B2G) (B3U) (B1U) (AG) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13332139. 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) = -305.234134276 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0090 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 0.004111375 -0.000000000 0.004320016 2 6 -0.003774396 -0.000000000 0.003592106 3 6 -0.004111375 -0.000000000 -0.004320016 4 6 0.003774396 -0.000000000 -0.003592106 5 8 -0.001824659 -0.000000000 0.001736534 6 1 0.001704535 -0.001758250 0.001791035 7 1 0.001704535 0.001758250 0.001791035 8 8 0.001824659 0.000000000 -0.001736534 9 1 -0.001704535 0.001758250 -0.001791035 10 1 -0.001704535 -0.001758250 -0.001791035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320016 RMS 0.002414809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002518915 RMS 0.000962296 Search for a local minimum. Step number 2 out of a maximum of 62 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= -3.67D-03 DEPred=-3.29D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2906D-01 Trust test= 1.11D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00381 0.00381 0.04146 0.05861 Eigenvalues --- 0.05861 0.05861 0.06301 0.07375 0.08002 Eigenvalues --- 0.08209 0.24234 0.25000 0.25000 0.27537 Eigenvalues --- 0.28224 0.29508 0.29755 0.32215 0.32215 Eigenvalues --- 0.32215 0.33933 1.01476 1.01991 RFO step: Lambda=-3.37991540D-04 EMin= 3.81192068D-03 Quartic linear search produced a step of 0.18851. Iteration 1 RMS(Cart)= 0.00936746 RMS(Int)= 0.00012108 Iteration 2 RMS(Cart)= 0.00008758 RMS(Int)= 0.00007881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007881 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92038 0.00055 0.00581 -0.00234 0.00347 2.92385 R2 2.92038 0.00055 0.00581 -0.00234 0.00347 2.92385 R3 2.07181 -0.00004 -0.00617 0.00466 -0.00150 2.07031 R4 2.07181 -0.00004 -0.00617 0.00466 -0.00150 2.07031 R5 2.92038 0.00055 0.00581 -0.00234 0.00347 2.92385 R6 2.27385 -0.00252 -0.00088 -0.00226 -0.00314 2.27070 R7 2.92038 0.00055 0.00581 -0.00234 0.00347 2.92385 R8 2.07181 -0.00004 -0.00617 0.00466 -0.00150 2.07031 R9 2.07181 -0.00004 -0.00617 0.00466 -0.00150 2.07031 R10 2.27385 -0.00252 -0.00088 -0.00226 -0.00314 2.27070 A1 1.50893 0.00101 -0.00233 0.01075 0.00831 1.51724 A2 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A3 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A4 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A5 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A6 1.93320 -0.00210 -0.01527 -0.02012 -0.03526 1.89794 A7 1.63266 -0.00101 0.00233 -0.01075 -0.00831 1.62435 A8 2.32526 0.00050 -0.00117 0.00537 0.00416 2.32942 A9 2.32526 0.00050 -0.00117 0.00537 0.00416 2.32942 A10 1.50893 0.00101 -0.00233 0.01075 0.00831 1.51724 A11 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A12 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A13 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A14 1.99758 0.00048 0.00553 0.00433 0.00974 2.00731 A15 1.93320 -0.00210 -0.01527 -0.02012 -0.03526 1.89794 A16 1.63266 -0.00101 0.00233 -0.01075 -0.00831 1.62435 A17 2.32526 0.00050 -0.00117 0.00537 0.00416 2.32942 A18 2.32526 0.00050 -0.00117 0.00537 0.00416 2.32942 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 2.01245 0.00108 0.00578 0.01052 0.01639 2.02884 D4 -1.12915 0.00108 0.00578 0.01052 0.01639 -1.11275 D5 -2.01245 -0.00108 -0.00578 -0.01052 -0.01639 -2.02884 D6 1.12915 -0.00108 -0.00578 -0.01052 -0.01639 1.11275 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 -2.01245 -0.00108 -0.00578 -0.01052 -0.01639 -2.02884 D10 1.12915 -0.00108 -0.00578 -0.01052 -0.01639 1.11275 D11 2.01245 0.00108 0.00578 0.01052 0.01639 2.02884 D12 -1.12915 0.00108 0.00578 0.01052 0.01639 -1.11275 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 2.01245 0.00108 0.00578 0.01052 0.01639 2.02884 D15 -2.01245 -0.00108 -0.00578 -0.01052 -0.01639 -2.02884 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.12915 0.00108 0.00578 0.01052 0.01639 -1.11275 D18 1.12915 -0.00108 -0.00578 -0.01052 -0.01639 1.11275 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -2.01245 -0.00108 -0.00578 -0.01052 -0.01639 -2.02884 D22 1.12915 -0.00108 -0.00578 -0.01052 -0.01639 1.11275 D23 2.01245 0.00108 0.00578 0.01052 0.01639 2.02884 D24 -1.12915 0.00108 0.00578 0.01052 0.01639 -1.11275 Item Value Threshold Converged? Maximum Force 0.002519 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.022237 0.001800 NO RMS Displacement 0.009383 0.001200 NO Predicted change in Energy=-2.734139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010558 -0.000000 -0.011094 2 6 0 -0.007408 -0.000000 1.536137 3 6 0 1.537773 0.000000 1.615810 4 6 0 1.534623 0.000000 0.068580 5 8 0 2.405045 0.000000 -0.759804 6 1 0 1.977738 0.890486 2.078103 7 1 0 1.977738 -0.890486 2.078103 8 8 0 -0.877830 -0.000000 2.364521 9 1 0 -0.450523 -0.890486 -0.473386 10 1 0 -0.450523 0.890486 -0.473386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547233 0.000000 3 C 2.245917 1.547233 0.000000 4 C 1.547233 2.128751 1.547233 0.000000 5 O 2.528973 3.330356 2.528973 1.201605 0.000000 6 H 3.018448 2.242208 1.095559 2.242208 3.004874 7 H 3.018448 2.242208 1.095559 2.242208 3.004874 8 O 2.528973 1.201605 2.528973 3.330356 4.531961 9 H 1.095559 2.242208 3.018448 2.242208 3.004874 10 H 1.095559 2.242208 3.018448 2.242208 3.004874 6 7 8 9 10 6 H 0.000000 7 H 1.780973 0.000000 8 O 3.004874 3.004874 0.000000 9 H 3.946949 3.522292 3.004874 0.000000 10 H 3.522292 3.946949 3.004874 1.780973 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.122958 0.000000 2 6 0 -1.064376 0.000000 0.000000 3 6 0 -0.000000 -1.122958 0.000000 4 6 0 1.064376 -0.000000 0.000000 5 8 0 2.265981 -0.000000 -0.000000 6 1 0 0.000000 -1.761146 0.890486 7 1 0 0.000000 -1.761146 -0.890486 8 8 0 -2.265981 0.000000 -0.000000 9 1 0 0.000000 1.761146 -0.890486 10 1 0 0.000000 1.761146 0.890486 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9948255 2.5964362 2.1577555 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.4233090253 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 98 RedAO= T EigKep= 2.50D-03 NBF= 26 9 7 7 3 11 16 19 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 3 11 16 19 Initial guess from the checkpoint file: "/scratch/webmo-5066/610717/Gau-26865.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 (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B2U) (B3U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2U) (B1G) (AG) (B2G) (B2U) (B3U) (B3U) (B3G) (AG) (AG) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AG) (AU) (B2G) (B2U) (B1G) (AG) (B3U) (AG) (B3G) (B1U) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (AU) (B1G) (B3G) (B2U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13332139. 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) = -305.234427591 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0090 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 0.001879066 0.000000000 0.001974424 2 6 0.000833824 -0.000000000 -0.000793553 3 6 -0.001879066 0.000000000 -0.001974424 4 6 -0.000833824 -0.000000000 0.000793553 5 8 -0.000296885 0.000000000 0.000282547 6 1 0.000678761 0.000394649 0.000713206 7 1 0.000678761 -0.000394649 0.000713206 8 8 0.000296885 0.000000000 -0.000282547 9 1 -0.000678761 -0.000394649 -0.000713206 10 1 -0.000678761 0.000394649 -0.000713206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974424 RMS 0.000863036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894311 RMS 0.000390251 Search for a local minimum. Step number 3 out of a maximum of 62 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= -2.93D-04 DEPred=-2.73D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 8.4853D-01 2.6780D-01 Trust test= 1.07D+00 RLast= 8.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00381 0.00381 0.00381 0.04004 0.05227 Eigenvalues --- 0.05978 0.05978 0.05978 0.07500 0.07805 Eigenvalues --- 0.08070 0.24919 0.25000 0.25000 0.27474 Eigenvalues --- 0.28242 0.29508 0.30422 0.32215 0.32215 Eigenvalues --- 0.32215 0.36712 1.00922 1.01991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.85224165D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19424 -0.19424 Iteration 1 RMS(Cart)= 0.00234617 RMS(Int)= 0.00001433 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 ClnCor: largest displacement from symmetrization is 8.10D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92385 -0.00081 0.00067 -0.00315 -0.00248 2.92137 R2 2.92385 -0.00081 0.00067 -0.00315 -0.00248 2.92137 R3 2.07031 0.00089 -0.00029 0.00288 0.00259 2.07290 R4 2.07031 0.00089 -0.00029 0.00288 0.00259 2.07290 R5 2.92385 -0.00081 0.00067 -0.00315 -0.00248 2.92137 R6 2.27070 -0.00041 -0.00061 -0.00005 -0.00067 2.27004 R7 2.92385 -0.00081 0.00067 -0.00315 -0.00248 2.92137 R8 2.07031 0.00089 -0.00029 0.00288 0.00259 2.07290 R9 2.07031 0.00089 -0.00029 0.00288 0.00259 2.07290 R10 2.27070 -0.00041 -0.00061 -0.00005 -0.00067 2.27004 A1 1.51724 -0.00036 0.00161 -0.00247 -0.00087 1.51637 A2 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A3 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A4 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A5 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A6 1.89794 -0.00047 -0.00685 -0.00125 -0.00808 1.88986 A7 1.62435 0.00036 -0.00161 0.00247 0.00087 1.62522 A8 2.32942 -0.00018 0.00081 -0.00124 -0.00044 2.32898 A9 2.32942 -0.00018 0.00081 -0.00124 -0.00044 2.32898 A10 1.51724 -0.00036 0.00161 -0.00247 -0.00087 1.51637 A11 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A12 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A13 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A14 2.00731 0.00023 0.00189 0.00095 0.00282 2.01014 A15 1.89794 -0.00047 -0.00685 -0.00125 -0.00808 1.88986 A16 1.62435 0.00036 -0.00161 0.00247 0.00087 1.62522 A17 2.32942 -0.00018 0.00081 -0.00124 -0.00044 2.32898 A18 2.32942 -0.00018 0.00081 -0.00124 -0.00044 2.32898 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 2.02884 0.00012 0.00318 0.00001 0.00320 2.03204 D4 -1.11275 0.00012 0.00318 0.00001 0.00320 -1.10955 D5 -2.02884 -0.00012 -0.00318 -0.00001 -0.00320 -2.03204 D6 1.11275 -0.00012 -0.00318 -0.00001 -0.00320 1.10955 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 -2.02884 -0.00012 -0.00318 -0.00001 -0.00320 -2.03204 D10 1.11275 -0.00012 -0.00318 -0.00001 -0.00320 1.10955 D11 2.02884 0.00012 0.00318 0.00001 0.00320 2.03204 D12 -1.11275 0.00012 0.00318 0.00001 0.00320 -1.10955 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.02884 0.00012 0.00318 0.00001 0.00320 2.03204 D15 -2.02884 -0.00012 -0.00318 -0.00001 -0.00320 -2.03204 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -1.11275 0.00012 0.00318 0.00001 0.00320 -1.10955 D18 1.11275 -0.00012 -0.00318 -0.00001 -0.00320 1.10955 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -2.02884 -0.00012 -0.00318 -0.00001 -0.00320 -2.03204 D22 1.11275 -0.00012 -0.00318 -0.00001 -0.00320 1.10955 D23 2.02884 0.00012 0.00318 0.00001 0.00320 2.03204 D24 -1.11275 0.00012 0.00318 0.00001 0.00320 -1.10955 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.005349 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-1.926923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010222 -0.000000 -0.010741 2 6 0 -0.006399 -0.000000 1.535176 3 6 0 1.537437 0.000000 1.615457 4 6 0 1.533614 0.000000 0.069540 5 8 0 2.403781 0.000000 -0.758601 6 1 0 1.980432 0.889013 2.080933 7 1 0 1.980432 -0.889013 2.080933 8 8 0 -0.876566 -0.000000 2.363318 9 1 0 -0.453217 -0.889013 -0.476217 10 1 0 -0.453217 0.889013 -0.476217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545922 0.000000 3 C 2.244942 1.545922 0.000000 4 C 1.545922 2.125965 1.545922 0.000000 5 O 2.527193 3.327218 2.527193 1.201253 0.000000 6 H 3.021282 2.244035 1.096930 2.244035 3.005416 7 H 3.021282 2.244035 1.096930 2.244035 3.005416 8 O 2.527193 1.201253 2.527193 3.327218 4.528471 9 H 1.096930 2.244035 3.021282 2.244035 3.005416 10 H 1.096930 2.244035 3.021282 2.244035 3.005416 6 7 8 9 10 6 H 0.000000 7 H 1.778026 0.000000 8 O 3.005416 3.005416 0.000000 9 H 3.952599 3.530108 3.005416 0.000000 10 H 3.530108 3.952599 3.005416 1.778026 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.122471 -0.000000 2 6 0 -1.062983 0.000000 0.000000 3 6 0 -0.000000 -1.122471 0.000000 4 6 0 1.062983 -0.000000 0.000000 5 8 0 2.264236 -0.000000 -0.000000 6 1 0 -0.000000 -1.765054 0.889013 7 1 0 0.000000 -1.765054 -0.889013 8 8 0 -2.264236 0.000000 -0.000000 9 1 0 0.000000 1.765054 -0.889013 10 1 0 0.000000 1.765054 0.889013 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9903500 2.6009070 2.1604741 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.5115863058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 98 RedAO= T EigKep= 2.50D-03 NBF= 26 9 7 7 3 11 16 19 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 3 11 16 19 Initial guess from the checkpoint file: "/scratch/webmo-5066/610717/Gau-26865.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 (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B2U) (B3U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (AG) (B2G) (B2U) (B3U) (B3G) (B3U) (AG) (AG) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AG) (AU) (B2G) (B2U) (B1G) (AG) (B3U) (B3G) (AG) (B1U) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3U) (B3G) (AG) (B1U) (AU) (B1G) (B3G) (B2U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=13332139. 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) = -305.234447777 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0090 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 0.000564483 -0.000000000 0.000593129 2 6 0.000418749 -0.000000000 -0.000398525 3 6 -0.000564483 0.000000000 -0.000593129 4 6 -0.000418749 -0.000000000 0.000398525 5 8 0.000321523 0.000000000 -0.000305994 6 1 0.000026332 0.000079320 0.000027669 7 1 0.000026332 -0.000079320 0.000027669 8 8 -0.000321523 -0.000000000 0.000305994 9 1 -0.000026332 -0.000079320 -0.000027669 10 1 -0.000026332 0.000079320 -0.000027669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593129 RMS 0.000284854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443858 RMS 0.000143488 Search for a local minimum. Step number 4 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.02D-05 DEPred=-1.93D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1087D-02 Trust test= 1.05D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00381 0.00381 0.00381 0.03985 0.04897 Eigenvalues --- 0.05983 0.05983 0.05983 0.07506 0.07779 Eigenvalues --- 0.08049 0.25000 0.25000 0.27462 0.28147 Eigenvalues --- 0.28239 0.28438 0.29508 0.32215 0.32215 Eigenvalues --- 0.32215 0.33659 1.01991 1.04589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.95058124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07168 -0.06297 -0.00871 Iteration 1 RMS(Cart)= 0.00042909 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 3.96D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92137 -0.00032 -0.00015 -0.00104 -0.00118 2.92019 R2 2.92137 -0.00032 -0.00015 -0.00104 -0.00118 2.92019 R3 2.07290 0.00009 0.00017 0.00018 0.00036 2.07326 R4 2.07290 0.00009 0.00017 0.00018 0.00036 2.07326 R5 2.92137 -0.00032 -0.00015 -0.00104 -0.00118 2.92019 R6 2.27004 0.00044 -0.00008 0.00048 0.00041 2.27045 R7 2.92137 -0.00032 -0.00015 -0.00104 -0.00118 2.92019 R8 2.07290 0.00009 0.00017 0.00018 0.00036 2.07326 R9 2.07290 0.00009 0.00017 0.00018 0.00036 2.07326 R10 2.27004 0.00044 -0.00008 0.00048 0.00041 2.27045 A1 1.51637 0.00020 0.00001 0.00079 0.00080 1.51717 A2 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A3 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A4 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A5 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A6 1.88986 0.00004 -0.00089 0.00028 -0.00060 1.88925 A7 1.62522 -0.00020 -0.00001 -0.00079 -0.00080 1.62442 A8 2.32898 0.00010 0.00000 0.00040 0.00040 2.32938 A9 2.32898 0.00010 0.00000 0.00040 0.00040 2.32938 A10 1.51637 0.00020 0.00001 0.00079 0.00080 1.51717 A11 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A12 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A13 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A14 2.01014 -0.00006 0.00029 -0.00027 0.00002 2.01015 A15 1.88986 0.00004 -0.00089 0.00028 -0.00060 1.88925 A16 1.62522 -0.00020 -0.00001 -0.00079 -0.00080 1.62442 A17 2.32898 0.00010 0.00000 0.00040 0.00040 2.32938 A18 2.32898 0.00010 0.00000 0.00040 0.00040 2.32938 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 2.03204 0.00003 0.00037 0.00005 0.00042 2.03247 D4 -1.10955 0.00003 0.00037 0.00005 0.00042 -1.10913 D5 -2.03204 -0.00003 -0.00037 -0.00005 -0.00042 -2.03247 D6 1.10955 -0.00003 -0.00037 -0.00005 -0.00042 1.10913 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 -2.03204 -0.00003 -0.00037 -0.00005 -0.00042 -2.03247 D10 1.10955 -0.00003 -0.00037 -0.00005 -0.00042 1.10913 D11 2.03204 0.00003 0.00037 0.00005 0.00042 2.03247 D12 -1.10955 0.00003 0.00037 0.00005 0.00042 -1.10913 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 2.03204 0.00003 0.00037 0.00005 0.00042 2.03247 D15 -2.03204 -0.00003 -0.00037 -0.00005 -0.00042 -2.03247 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.10955 0.00003 0.00037 0.00005 0.00042 -1.10913 D18 1.10955 -0.00003 -0.00037 -0.00005 -0.00042 1.10913 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -2.03204 -0.00003 -0.00037 -0.00005 -0.00042 -2.03247 D22 1.10955 -0.00003 -0.00037 -0.00005 -0.00042 1.10913 D23 2.03204 0.00003 0.00037 0.00005 0.00042 2.03247 D24 -1.10955 0.00003 0.00037 0.00005 0.00042 -1.10913 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-1.475057D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5459 -DE/DX = -0.0003 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0001 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5459 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.2013 -DE/DX = 0.0004 ! ! R7 R(3,4) 1.5459 -DE/DX = -0.0003 ! ! R8 R(3,6) 1.0969 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.0969 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.2013 -DE/DX = 0.0004 ! ! A1 A(2,1,4) 86.8816 -DE/DX = 0.0002 ! ! A2 A(2,1,9) 115.1723 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 115.1723 -DE/DX = -0.0001 ! ! A4 A(4,1,9) 115.1723 -DE/DX = -0.0001 ! ! A5 A(4,1,10) 115.1723 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 108.2808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 93.1184 -DE/DX = -0.0002 ! ! A8 A(1,2,8) 133.4408 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 133.4408 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 86.8816 -DE/DX = 0.0002 ! ! A11 A(2,3,6) 115.1723 -DE/DX = -0.0001 ! ! A12 A(2,3,7) 115.1723 -DE/DX = -0.0001 ! ! A13 A(4,3,6) 115.1723 -DE/DX = -0.0001 ! ! A14 A(4,3,7) 115.1723 -DE/DX = -0.0001 ! ! A15 A(6,3,7) 108.2808 -DE/DX = 0.0 ! ! A16 A(1,4,3) 93.1184 -DE/DX = -0.0002 ! ! A17 A(1,4,5) 133.4408 -DE/DX = 0.0001 ! ! A18 A(3,4,5) 133.4408 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 116.4276 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -63.5724 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -116.4276 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 63.5724 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,4,3) -116.4276 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 63.5724 -DE/DX = 0.0 ! ! D11 D(10,1,4,3) 116.4276 -DE/DX = 0.0 ! ! D12 D(10,1,4,5) -63.5724 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,6) 116.4276 -DE/DX = 0.0 ! ! D15 D(1,2,3,7) -116.4276 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(8,2,3,6) -63.5724 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) 63.5724 -DE/DX = 0.0 ! ! D19 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(6,3,4,1) -116.4276 -DE/DX = 0.0 ! ! D22 D(6,3,4,5) 63.5724 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 116.4276 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) -63.5724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010222 -0.000000 -0.010741 2 6 0 -0.006399 -0.000000 1.535176 3 6 0 1.537437 0.000000 1.615457 4 6 0 1.533614 0.000000 0.069540 5 8 0 2.403781 0.000000 -0.758601 6 1 0 1.980432 0.889013 2.080933 7 1 0 1.980432 -0.889013 2.080933 8 8 0 -0.876566 -0.000000 2.363318 9 1 0 -0.453217 -0.889013 -0.476217 10 1 0 -0.453217 0.889013 -0.476217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545922 0.000000 3 C 2.244942 1.545922 0.000000 4 C 1.545922 2.125965 1.545922 0.000000 5 O 2.527193 3.327218 2.527193 1.201253 0.000000 6 H 3.021282 2.244035 1.096930 2.244035 3.005416 7 H 3.021282 2.244035 1.096930 2.244035 3.005416 8 O 2.527193 1.201253 2.527193 3.327218 4.528471 9 H 1.096930 2.244035 3.021282 2.244035 3.005416 10 H 1.096930 2.244035 3.021282 2.244035 3.005416 6 7 8 9 10 6 H 0.000000 7 H 1.778026 0.000000 8 O 3.005416 3.005416 0.000000 9 H 3.952599 3.530108 3.005416 0.000000 10 H 3.530108 3.952599 3.005416 1.778026 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.122471 -0.000000 2 6 0 -1.062983 0.000000 0.000000 3 6 0 -0.000000 -1.122471 -0.000000 4 6 0 1.062983 -0.000000 0.000000 5 8 0 2.264236 -0.000000 -0.000000 6 1 0 0.000000 -1.765054 0.889013 7 1 0 0.000000 -1.765054 -0.889013 8 8 0 -2.264236 0.000000 -0.000000 9 1 0 0.000000 1.765054 -0.889013 10 1 0 0.000000 1.765054 0.889013 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9903500 2.6009070 2.1604741 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B2U) (B3U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (AG) (B2G) (B2U) (B3U) (B3G) (B3U) (AG) (AG) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AG) (AU) (B2G) (B2U) (B1G) (AG) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1U) (AU) (B1G) (B3G) (B2U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16686 -19.16686 -10.30082 -10.30082 -10.21638 Alpha occ. eigenvalues -- -10.21637 -1.06763 -1.06295 -0.85822 -0.71312 Alpha occ. eigenvalues -- -0.56137 -0.55587 -0.50302 -0.47276 -0.47106 Alpha occ. eigenvalues -- -0.43200 -0.41874 -0.41245 -0.39986 -0.36453 Alpha occ. eigenvalues -- -0.28110 -0.24902 Alpha virt. eigenvalues -- -0.06141 -0.01532 0.08993 0.10288 0.12931 Alpha virt. eigenvalues -- 0.15878 0.18095 0.21147 0.23708 0.25781 Alpha virt. eigenvalues -- 0.30789 0.31039 0.50791 0.53548 0.53559 Alpha virt. eigenvalues -- 0.54994 0.56902 0.61767 0.63380 0.66716 Alpha virt. eigenvalues -- 0.66890 0.69268 0.78487 0.79572 0.81393 Alpha virt. eigenvalues -- 0.82943 0.83804 0.86491 0.86879 0.89834 Alpha virt. eigenvalues -- 0.91626 1.01115 1.06523 1.09513 1.11359 Alpha virt. eigenvalues -- 1.11754 1.26258 1.27736 1.43173 1.46378 Alpha virt. eigenvalues -- 1.57980 1.63195 1.65318 1.67791 1.68023 Alpha virt. eigenvalues -- 1.68256 1.75173 1.78224 1.80448 1.86304 Alpha virt. eigenvalues -- 1.89582 1.94363 1.97191 1.97242 2.02122 Alpha virt. eigenvalues -- 2.14515 2.20826 2.26352 2.27833 2.28364 Alpha virt. eigenvalues -- 2.39268 2.42242 2.57701 2.62080 2.77823 Alpha virt. eigenvalues -- 2.78254 2.89295 2.96364 3.01557 3.07071 Alpha virt. eigenvalues -- 3.92136 4.07359 4.09927 4.36519 4.62477 Alpha virt. eigenvalues -- 4.73660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.644966 0.304311 -0.398408 0.304311 -0.057205 0.012576 2 C 0.304311 4.533450 0.304311 -0.093237 0.000544 -0.017525 3 C -0.398408 0.304311 5.644966 0.304311 -0.057205 0.337869 4 C 0.304311 -0.093237 0.304311 4.533450 0.588363 -0.017525 5 O -0.057205 0.000544 -0.057205 0.588363 7.934938 0.000254 6 H 0.012576 -0.017525 0.337869 -0.017525 0.000254 0.487699 7 H 0.012576 -0.017525 0.337869 -0.017525 0.000254 -0.012447 8 O -0.057205 0.588363 -0.057205 0.000544 -0.000040 0.000254 9 H 0.337869 -0.017525 0.012576 -0.017525 0.000254 -0.000099 10 H 0.337869 -0.017525 0.012576 -0.017525 0.000254 -0.000914 7 8 9 10 1 C 0.012576 -0.057205 0.337869 0.337869 2 C -0.017525 0.588363 -0.017525 -0.017525 3 C 0.337869 -0.057205 0.012576 0.012576 4 C -0.017525 0.000544 -0.017525 -0.017525 5 O 0.000254 -0.000040 0.000254 0.000254 6 H -0.012447 0.000254 -0.000099 -0.000914 7 H 0.487699 0.000254 -0.000914 -0.000099 8 O 0.000254 7.934938 0.000254 0.000254 9 H -0.000914 0.000254 0.487699 -0.012447 10 H -0.000099 0.000254 -0.012447 0.487699 Mulliken charges: 1 1 C -0.441659 2 C 0.432357 3 C -0.441659 4 C 0.432357 5 O -0.410413 6 H 0.209857 7 H 0.209857 8 O -0.410413 9 H 0.209857 10 H 0.209857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021945 2 C 0.432357 3 C -0.021945 4 C 0.432357 5 O -0.410413 8 O -0.410413 Electronic spatial extent (au): = 532.7297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9431 YY= -29.9850 ZZ= -30.8240 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3591 YY= 6.5990 ZZ= 5.7601 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2525 YYYY= -148.3417 ZZZZ= -39.2775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -101.1026 XXZZ= -75.2136 YYZZ= -26.9251 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.115115863058D+02 E-N=-1.136197281955D+03 KE= 3.025182407196D+02 Symmetry AG KE= 1.374910703488D+02 Symmetry B1G KE= 7.446268116012D+00 Symmetry B2G KE= 3.711402646511D+00 Symmetry B3G KE= 2.018149539095D+00 Symmetry AU KE=-4.989536244607D-20 Symmetry B1U KE= 5.695942060085D+00 Symmetry B2U KE= 4.199650822853D+01 Symmetry B3U KE= 1.041588997806D+02 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,4,B4,3,A3,2,D2,0 H,3,B5,2,A4,1,D3,0 H,3,B6,2,A5,1,D4,0 O,2,B7,1,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.54592162 B2=1.54592162 B3=1.54592162 B4=1.20125302 B5=1.09693048 B6=1.09693048 B7=1.20125302 B8=1.09693048 B9=1.09693048 A1=93.11843888 A2=86.88156112 A3=133.44078056 A4=115.17228233 A5=115.17228233 A6=133.44078056 A7=115.17228233 A8=115.17228233 D1=0. D2=180. D3=116.42755787 D4=-116.42755787 D5=180. D6=116.42755787 D7=-116.42755787 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\13-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4O2\\0,1\C,-0. 0102218475,0.,-0.0107405791\C,-0.0063991034,0.,1.5351763095\C,1.537436 5726,0.,1.6154573497\C,1.5336138284,0.,0.0695404611\O,2.4037810026,0., -0.7586007695\H,1.9804318168,0.8890127804,2.0809334129\H,1.9804318168, -0.8890127804,2.0809334129\O,-0.8765662775,0.,2.3633175401\H,-0.453217 0917,-0.8890127804,-0.4762166423\H,-0.4532170917,0.8890127804,-0.47621 66423\\Version=ES64L-G16RevB.01\State=1-AG\HF=-305.2344478\RMSD=2.378e -09\RMSF=2.849e-04\Dipole=0.,0.,0.\Quadrupole=-2.4898122,4.2824743,-1. 7926622,0.,7.0388107,0.\PG=D02H [C2(O1C1.C1O1),C2'(C1.C1),SG(H4)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 32.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 15:33:27 2019. 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-5066/610717/Gau-26865.chk" ------ C4H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0102218475,0.,-0.0107405791 C,0,-0.0063991034,0.,1.5351763095 C,0,1.5374365726,0.,1.6154573497 C,0,1.5336138284,0.,0.0695404611 O,0,2.4037810026,0.,-0.7586007695 H,0,1.9804318168,0.8890127804,2.0809334129 H,0,1.9804318168,-0.8890127804,2.0809334129 O,0,-0.8765662775,0.,2.3633175401 H,0,-0.4532170917,-0.8890127804,-0.4762166423 H,0,-0.4532170917,0.8890127804,-0.4762166423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5459 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5459 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.2013 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5459 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.2013 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 86.8816 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.1723 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1723 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 115.1723 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 115.1723 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.2808 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 93.1184 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 133.4408 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 133.4408 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 86.8816 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 115.1723 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 115.1723 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 115.1723 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 115.1723 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 108.2808 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 93.1184 calculate D2E/DX2 analytically ! ! A17 A(1,4,5) 133.4408 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 133.4408 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 116.4276 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -63.5724 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -116.4276 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 63.5724 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,3) -116.4276 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 63.5724 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,3) 116.4276 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,5) -63.5724 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,6) 116.4276 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,7) -116.4276 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,6) -63.5724 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 63.5724 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(6,3,4,1) -116.4276 calculate D2E/DX2 analytically ! ! D22 D(6,3,4,5) 63.5724 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 116.4276 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) -63.5724 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 -0.010222 -0.000000 -0.010741 2 6 0 -0.006399 -0.000000 1.535176 3 6 0 1.537437 0.000000 1.615457 4 6 0 1.533614 0.000000 0.069540 5 8 0 2.403781 0.000000 -0.758601 6 1 0 1.980432 0.889013 2.080933 7 1 0 1.980432 -0.889013 2.080933 8 8 0 -0.876566 -0.000000 2.363318 9 1 0 -0.453217 -0.889013 -0.476217 10 1 0 -0.453217 0.889013 -0.476217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545922 0.000000 3 C 2.244942 1.545922 0.000000 4 C 1.545922 2.125965 1.545922 0.000000 5 O 2.527193 3.327218 2.527193 1.201253 0.000000 6 H 3.021282 2.244035 1.096930 2.244035 3.005416 7 H 3.021282 2.244035 1.096930 2.244035 3.005416 8 O 2.527193 1.201253 2.527193 3.327218 4.528471 9 H 1.096930 2.244035 3.021282 2.244035 3.005416 10 H 1.096930 2.244035 3.021282 2.244035 3.005416 6 7 8 9 10 6 H 0.000000 7 H 1.778026 0.000000 8 O 3.005416 3.005416 0.000000 9 H 3.952599 3.530108 3.005416 0.000000 10 H 3.530108 3.952599 3.005416 1.778026 0.000000 Stoichiometry C4H4O2 Framework group D2H[C2(OC.CO),C2'(C.C),SG(H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.122471 -0.000000 2 6 0 -1.062983 0.000000 -0.000000 3 6 0 -0.000000 -1.122471 0.000000 4 6 0 1.062983 -0.000000 -0.000000 5 8 0 2.264236 -0.000000 0.000000 6 1 0 0.000000 -1.765054 0.889013 7 1 0 0.000000 -1.765054 -0.889013 8 8 0 -2.264236 0.000000 0.000000 9 1 0 0.000000 1.765054 -0.889013 10 1 0 0.000000 1.765054 0.889013 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9903500 2.6009070 2.1604741 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 19 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 16 symmetry adapted basis functions of B2U symmetry. There are 19 symmetry adapted basis functions of B3U symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.5115863058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 SFac= 4.00D+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= 98 RedAO= T EigKep= 2.50D-03 NBF= 26 9 7 7 3 11 16 19 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 3 11 16 19 Initial guess from the checkpoint file: "/scratch/webmo-5066/610717/Gau-26865.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 (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B2U) (B3U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (AG) (B2G) (B2U) (B3U) (B3G) (B3U) (AG) (AG) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AG) (AU) (B2G) (B2U) (B1G) (AG) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1U) (AU) (B1G) (B3G) (B2U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=13332139. 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) = -305.234447777 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=13336486. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.11D-14 6.67D-09 XBig12= 4.63D+01 3.97D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 6.67D-09 XBig12= 1.24D+01 1.01D+00. 15 vectors produced by pass 2 Test12= 1.11D-14 6.67D-09 XBig12= 4.98D-01 1.66D-01. 15 vectors produced by pass 3 Test12= 1.11D-14 6.67D-09 XBig12= 9.38D-03 2.24D-02. 15 vectors produced by pass 4 Test12= 1.11D-14 6.67D-09 XBig12= 6.36D-05 1.55D-03. 15 vectors produced by pass 5 Test12= 1.11D-14 6.67D-09 XBig12= 3.54D-07 1.31D-04. 11 vectors produced by pass 6 Test12= 1.11D-14 6.67D-09 XBig12= 8.41D-10 5.80D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 6.67D-09 XBig12= 1.38D-12 2.14D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 6.67D-09 XBig12= 2.06D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 41.85 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 (B3U) (AG) (B3U) (AG) (B2U) (AG) (AG) (B3U) (AG) (B2U) (B3U) (AG) (B1U) (AG) (B1G) (B3G) (B2U) (B3U) (B2G) (B1U) (B2U) (B1G) Virtual (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (AG) (B2G) (B2U) (B3U) (B3G) (B3U) (AG) (AG) (B1U) (B1G) (B3G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (AG) (AU) (B2G) (B2U) (B1G) (AG) (B3U) (B3G) (B1U) (AG) (AU) (B3U) (B2U) (AG) (B2G) (B2U) (B3G) (B3U) (AG) (B1U) (AU) (B1G) (B3G) (B2U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (AG) (B2U) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.16686 -19.16686 -10.30082 -10.30082 -10.21638 Alpha occ. eigenvalues -- -10.21637 -1.06763 -1.06295 -0.85822 -0.71312 Alpha occ. eigenvalues -- -0.56137 -0.55587 -0.50302 -0.47276 -0.47106 Alpha occ. eigenvalues -- -0.43200 -0.41874 -0.41245 -0.39986 -0.36453 Alpha occ. eigenvalues -- -0.28110 -0.24902 Alpha virt. eigenvalues -- -0.06141 -0.01532 0.08993 0.10288 0.12931 Alpha virt. eigenvalues -- 0.15878 0.18095 0.21147 0.23708 0.25781 Alpha virt. eigenvalues -- 0.30789 0.31039 0.50791 0.53548 0.53559 Alpha virt. eigenvalues -- 0.54994 0.56902 0.61767 0.63380 0.66716 Alpha virt. eigenvalues -- 0.66890 0.69268 0.78487 0.79572 0.81393 Alpha virt. eigenvalues -- 0.82943 0.83804 0.86491 0.86879 0.89834 Alpha virt. eigenvalues -- 0.91626 1.01115 1.06523 1.09513 1.11359 Alpha virt. eigenvalues -- 1.11754 1.26258 1.27736 1.43173 1.46378 Alpha virt. eigenvalues -- 1.57980 1.63195 1.65318 1.67791 1.68023 Alpha virt. eigenvalues -- 1.68256 1.75173 1.78224 1.80448 1.86304 Alpha virt. eigenvalues -- 1.89582 1.94363 1.97191 1.97242 2.02122 Alpha virt. eigenvalues -- 2.14515 2.20826 2.26352 2.27833 2.28364 Alpha virt. eigenvalues -- 2.39268 2.42242 2.57701 2.62080 2.77823 Alpha virt. eigenvalues -- 2.78254 2.89295 2.96364 3.01557 3.07071 Alpha virt. eigenvalues -- 3.92136 4.07359 4.09927 4.36519 4.62477 Alpha virt. eigenvalues -- 4.73660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.644966 0.304311 -0.398408 0.304311 -0.057205 0.012576 2 C 0.304311 4.533450 0.304311 -0.093237 0.000544 -0.017525 3 C -0.398408 0.304311 5.644966 0.304311 -0.057205 0.337869 4 C 0.304311 -0.093237 0.304311 4.533450 0.588363 -0.017525 5 O -0.057205 0.000544 -0.057205 0.588363 7.934938 0.000254 6 H 0.012576 -0.017525 0.337869 -0.017525 0.000254 0.487699 7 H 0.012576 -0.017525 0.337869 -0.017525 0.000254 -0.012447 8 O -0.057205 0.588363 -0.057205 0.000544 -0.000040 0.000254 9 H 0.337869 -0.017525 0.012576 -0.017525 0.000254 -0.000099 10 H 0.337869 -0.017525 0.012576 -0.017525 0.000254 -0.000914 7 8 9 10 1 C 0.012576 -0.057205 0.337869 0.337869 2 C -0.017525 0.588363 -0.017525 -0.017525 3 C 0.337869 -0.057205 0.012576 0.012576 4 C -0.017525 0.000544 -0.017525 -0.017525 5 O 0.000254 -0.000040 0.000254 0.000254 6 H -0.012447 0.000254 -0.000099 -0.000914 7 H 0.487699 0.000254 -0.000914 -0.000099 8 O 0.000254 7.934938 0.000254 0.000254 9 H -0.000914 0.000254 0.487699 -0.012447 10 H -0.000099 0.000254 -0.012447 0.487699 Mulliken charges: 1 1 C -0.441659 2 C 0.432358 3 C -0.441659 4 C 0.432358 5 O -0.410413 6 H 0.209857 7 H 0.209857 8 O -0.410413 9 H 0.209857 10 H 0.209857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021945 2 C 0.432358 3 C -0.021945 4 C 0.432358 5 O -0.410413 8 O -0.410413 APT charges: 1 1 C -0.258420 2 C 0.819760 3 C -0.258420 4 C 0.819760 5 O -0.650167 6 H 0.044414 7 H 0.044414 8 O -0.650167 9 H 0.044414 10 H 0.044414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.169593 2 C 0.819760 3 C -0.169593 4 C 0.819760 5 O -0.650167 8 O -0.650167 Electronic spatial extent (au): = 532.7297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9431 YY= -29.9850 ZZ= -30.8240 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3591 YY= 6.5990 ZZ= 5.7601 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2525 YYYY= -148.3417 ZZZZ= -39.2775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -101.1026 XXZZ= -75.2136 YYZZ= -26.9251 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.115115863058D+02 E-N=-1.136197283190D+03 KE= 3.025182414038D+02 Symmetry AG KE= 1.374910704733D+02 Symmetry B1G KE= 7.446268207083D+00 Symmetry B2G KE= 3.711402755916D+00 Symmetry B3G KE= 2.018149540767D+00 Symmetry AU KE=-1.599261286019D-20 Symmetry B1U KE= 5.695942188429D+00 Symmetry B2U KE= 4.199650833806D+01 Symmetry B3U KE= 1.041588999003D+02 Exact polarizability: 51.763 -0.000 44.254 -0.000 -0.000 29.525 Approx polarizability: 84.941 -0.000 59.877 -0.000 -0.000 43.371 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 --- -9.5250 -0.0005 0.0006 0.0006 5.1981 18.9283 Low frequencies --- 78.0781 372.1734 405.9325 Diagonal vibrational polarizability: 4.0890762 6.1886211 88.4855980 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 B1U B2U B1U Frequencies -- 78.0781 372.1734 405.9325 Red. masses -- 3.8881 8.5844 1.6193 Frc consts -- 0.0140 0.7006 0.1572 IR Inten -- 20.0171 10.2798 0.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.22 -0.00 -0.33 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.04 0.00 -0.14 -0.00 -0.00 -0.00 0.14 3 6 -0.00 0.00 -0.22 -0.00 -0.33 -0.00 0.00 0.00 0.01 4 6 -0.00 -0.00 -0.04 0.00 -0.14 0.00 0.00 0.00 0.14 5 8 -0.00 0.00 0.24 0.00 0.40 -0.00 0.00 -0.00 -0.08 6 1 0.00 -0.22 -0.38 -0.00 -0.33 0.00 0.00 -0.40 -0.28 7 1 0.00 0.22 -0.38 0.00 -0.33 -0.00 0.00 0.40 -0.28 8 8 0.00 -0.00 0.24 0.00 0.40 0.00 -0.00 0.00 -0.08 9 1 -0.00 -0.22 -0.38 0.00 -0.33 0.00 -0.00 -0.40 -0.28 10 1 -0.00 0.22 -0.38 -0.00 -0.33 -0.00 -0.00 0.40 -0.28 4 5 6 B2G B3G B1G Frequencies -- 422.9856 504.3114 535.6358 Red. masses -- 3.1135 1.3055 3.1403 Frc consts -- 0.3282 0.1956 0.5308 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.12 0.23 0.00 -0.00 2 6 -0.00 -0.00 0.28 -0.00 0.00 0.00 0.00 0.09 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.12 -0.23 -0.00 -0.00 4 6 -0.00 -0.00 -0.28 -0.00 0.00 -0.00 -0.00 -0.09 0.00 5 8 -0.00 0.00 0.12 -0.00 -0.00 0.00 -0.00 0.16 -0.00 6 1 0.45 -0.00 0.00 0.00 0.44 0.22 -0.45 -0.00 -0.00 7 1 -0.45 -0.00 -0.00 0.00 -0.44 0.22 -0.45 0.00 -0.00 8 8 -0.00 0.00 -0.12 -0.00 -0.00 -0.00 0.00 -0.16 -0.00 9 1 -0.45 -0.00 0.00 0.00 -0.44 -0.22 0.45 -0.00 -0.00 10 1 0.45 -0.00 -0.00 0.00 0.44 -0.22 0.45 0.00 -0.00 7 8 9 AG B3U AU Frequencies -- 625.8386 721.9154 890.2195 Red. masses -- 14.2025 2.4831 1.0078 Frc consts -- 3.2775 0.7625 0.4706 IR Inten -- 0.0000 0.3101 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.00 0.19 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.44 0.00 -0.00 -0.11 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.10 -0.00 0.19 0.00 0.00 0.00 0.00 0.00 4 6 0.44 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 5 8 0.54 0.00 0.00 -0.12 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.04 -0.04 0.47 -0.00 -0.00 0.50 0.00 -0.00 7 1 -0.00 0.04 0.04 0.47 0.00 -0.00 -0.50 0.00 0.00 8 8 -0.54 -0.00 0.00 -0.12 0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 -0.04 0.04 0.47 0.00 0.00 0.50 -0.00 0.00 10 1 0.00 -0.04 -0.04 0.47 -0.00 0.00 -0.50 -0.00 -0.00 10 11 12 AG B1G B1U Frequencies -- 919.8967 939.8197 1055.8561 Red. masses -- 4.7262 8.5127 3.1710 Frc consts -- 2.3563 4.4300 2.0829 IR Inten -- 0.0000 0.0000 4.6519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.41 -0.00 -0.21 -0.00 -0.00 0.00 0.00 -0.21 2 6 -0.04 0.00 -0.00 -0.00 0.54 0.00 -0.00 -0.00 0.23 3 6 0.00 -0.41 -0.00 0.21 0.00 -0.00 -0.00 -0.00 -0.21 4 6 0.04 -0.00 -0.00 0.00 -0.54 0.00 0.00 0.00 0.23 5 8 0.04 0.00 0.00 0.00 0.08 -0.00 0.00 -0.00 -0.04 6 1 0.00 -0.41 0.01 0.28 0.00 -0.00 -0.00 0.43 0.12 7 1 -0.00 -0.41 -0.01 0.28 -0.00 0.00 -0.00 -0.43 0.12 8 8 -0.04 -0.00 0.00 -0.00 -0.08 -0.00 -0.00 0.00 -0.04 9 1 0.00 0.41 -0.01 -0.28 0.00 0.00 0.00 0.43 0.12 10 1 -0.00 0.41 0.01 -0.28 -0.00 -0.00 0.00 -0.43 0.12 13 14 15 B1G B2U B2G Frequencies -- 1172.0824 1175.6344 1181.4206 Red. masses -- 1.4971 8.4669 1.3583 Frc consts -- 1.2117 6.8948 1.1170 IR Inten -- 0.0000 180.4891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.00 0.00 0.00 -0.31 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.01 -0.00 -0.00 0.48 0.00 -0.00 0.00 -0.12 3 6 -0.15 0.00 0.00 0.00 -0.31 0.00 0.00 -0.00 0.00 4 6 0.00 -0.01 -0.00 -0.00 0.48 -0.00 -0.00 0.00 0.12 5 8 0.00 0.01 -0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.02 6 1 0.49 -0.00 -0.00 -0.00 -0.28 0.03 0.49 -0.00 0.00 7 1 0.49 0.00 -0.00 0.00 -0.28 -0.03 -0.49 -0.00 -0.00 8 8 -0.00 -0.01 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.02 9 1 -0.49 -0.00 -0.00 0.00 -0.28 0.03 -0.49 -0.00 0.00 10 1 -0.49 0.00 -0.00 -0.00 -0.28 -0.03 0.49 -0.00 -0.00 16 17 18 B3U B2U AG Frequencies -- 1211.8361 1412.2098 1427.5555 Red. masses -- 1.6121 1.0920 1.0975 Frc consts -- 1.3949 1.2832 1.3178 IR Inten -- 6.2925 49.9139 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 -0.06 -0.00 0.00 0.06 -0.00 2 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.16 0.00 -0.00 0.00 -0.06 0.00 -0.00 -0.06 -0.00 4 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 6 1 -0.49 0.00 0.00 -0.00 0.39 0.31 0.00 0.39 0.31 7 1 -0.49 0.00 0.00 0.00 0.39 -0.31 -0.00 0.39 -0.31 8 8 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 9 1 -0.49 0.00 -0.00 0.00 0.39 0.31 0.00 -0.39 -0.31 10 1 -0.49 0.00 -0.00 -0.00 0.39 -0.31 -0.00 -0.39 0.31 19 20 21 B3U AG B2U Frequencies -- 1863.3449 1946.8537 3066.1953 Red. masses -- 12.5975 12.9070 1.0590 Frc consts -- 25.7705 28.8232 5.8659 IR Inten -- 510.6250 0.0000 1.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 2 6 0.56 -0.00 -0.00 0.60 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.00 4 6 0.56 -0.00 0.00 -0.60 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.39 0.00 0.00 0.36 0.00 -0.00 -0.00 0.00 0.00 6 1 0.12 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.28 0.41 7 1 0.12 -0.00 0.00 0.00 -0.04 0.04 0.00 -0.28 -0.41 8 8 -0.39 0.00 -0.00 -0.36 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.12 -0.00 -0.00 -0.00 0.04 0.04 0.00 -0.28 0.41 10 1 0.12 -0.00 0.00 0.00 0.04 -0.04 -0.00 -0.28 -0.41 22 23 24 AG B1U B3G Frequencies -- 3070.8532 3116.9117 3118.8387 Red. masses -- 1.0604 1.1055 1.1022 Frc consts -- 5.8916 6.3280 6.3170 IR Inten -- 0.0000 0.9120 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.00 0.00 -0.00 -0.07 0.00 0.00 0.07 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.05 0.00 -0.00 0.00 -0.07 0.00 0.00 -0.07 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 -0.28 0.41 -0.00 -0.30 0.40 0.00 -0.30 0.40 7 1 0.00 -0.28 -0.41 -0.00 0.30 0.40 0.00 0.30 0.40 8 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.00 0.28 -0.41 0.00 -0.30 0.40 0.00 0.30 -0.40 10 1 0.00 0.28 0.41 0.00 0.30 0.40 0.00 -0.30 -0.40 ------------------- - 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 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 164.211441 693.889168 835.344979 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 0.52745 0.12482 0.10369 Rotational constants (GHZ): 10.99035 2.60091 2.16047 Zero-point vibrational energy 186835.2 (Joules/Mol) 44.65467 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.34 535.47 584.05 608.58 725.59 (Kelvin) 770.66 900.44 1038.68 1280.83 1323.53 1352.19 1519.14 1686.37 1691.48 1699.80 1743.56 2031.85 2053.93 2680.94 2801.09 4411.57 4418.27 4484.54 4487.31 Zero-point correction= 0.071162 (Hartree/Particle) Thermal correction to Energy= 0.076640 Thermal correction to Enthalpy= 0.077584 Thermal correction to Gibbs Free Energy= 0.043410 Sum of electronic and zero-point Energies= -305.163286 Sum of electronic and thermal Energies= -305.157808 Sum of electronic and thermal Enthalpies= -305.156864 Sum of electronic and thermal Free Energies= -305.191038 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.092 19.357 71.925 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 23.302 Vibrational 46.315 13.395 9.424 Vibration 1 0.599 1.964 3.939 Vibration 2 0.744 1.529 1.071 Vibration 3 0.771 1.457 0.941 Vibration 4 0.785 1.420 0.882 Vibration 5 0.860 1.240 0.647 Vibration 6 0.891 1.171 0.575 Q Log10(Q) Ln(Q) Total Bot 0.107843D-19 -19.967206 -45.976191 Total V=0 0.581968D+13 12.764899 29.392266 Vib (Bot) 0.129030D-31 -31.889308 -73.427846 Vib (Bot) 1 0.263843D+01 0.421346 0.970185 Vib (Bot) 2 0.488450D+00 -0.311180 -0.716517 Vib (Bot) 3 0.437163D+00 -0.359356 -0.827449 Vib (Bot) 4 0.414169D+00 -0.382822 -0.881480 Vib (Bot) 5 0.324646D+00 -0.488589 -1.125019 Vib (Bot) 6 0.297007D+00 -0.527233 -1.213998 Vib (V=0) 0.696301D+01 0.842797 1.940612 Vib (V=0) 1 0.318539D+01 0.503163 1.158575 Vib (V=0) 2 0.119899D+01 0.078815 0.181478 Vib (V=0) 3 0.116416D+01 0.066014 0.152002 Vib (V=0) 4 0.114926D+01 0.060418 0.139117 Vib (V=0) 5 0.109615D+01 0.039870 0.091804 Vib (V=0) 6 0.108156D+01 0.034051 0.078406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302717D+08 7.481037 17.225723 Rotational 0.276099D+05 4.441065 10.225931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564481 0.000000000 0.000593127 2 6 0.000418777 -0.000000000 -0.000398552 3 6 -0.000564481 -0.000000000 -0.000593127 4 6 -0.000418777 0.000000000 0.000398552 5 8 0.000321539 -0.000000000 -0.000306010 6 1 0.000026331 0.000079317 0.000027667 7 1 0.000026331 -0.000079317 0.000027667 8 8 -0.000321539 0.000000000 0.000306010 9 1 -0.000026331 -0.000079317 -0.000027667 10 1 -0.000026331 0.000079317 -0.000027667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593127 RMS 0.000284861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000443880 RMS 0.000143491 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 --- 0.00117 0.00732 0.00830 0.01936 0.04040 Eigenvalues --- 0.04976 0.05032 0.05054 0.05404 0.06535 Eigenvalues --- 0.08482 0.15893 0.16398 0.17091 0.19260 Eigenvalues --- 0.20017 0.24335 0.30174 0.33658 0.33673 Eigenvalues --- 0.34122 0.34584 0.91015 0.92449 Angle between quadratic step and forces= 32.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048785 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.87D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92137 -0.00032 0.00000 -0.00143 -0.00143 2.91993 R2 2.92137 -0.00032 0.00000 -0.00143 -0.00143 2.91993 R3 2.07290 0.00009 0.00000 0.00033 0.00033 2.07323 R4 2.07290 0.00009 0.00000 0.00033 0.00033 2.07323 R5 2.92137 -0.00032 0.00000 -0.00143 -0.00143 2.91993 R6 2.27004 0.00044 0.00000 0.00057 0.00057 2.27061 R7 2.92137 -0.00032 0.00000 -0.00143 -0.00143 2.91993 R8 2.07290 0.00009 0.00000 0.00033 0.00033 2.07323 R9 2.07290 0.00009 0.00000 0.00033 0.00033 2.07323 R10 2.27004 0.00044 0.00000 0.00057 0.00057 2.27061 A1 1.51637 0.00020 0.00000 0.00073 0.00073 1.51710 A2 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A3 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A4 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A5 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A6 1.88986 0.00004 0.00000 -0.00045 -0.00045 1.88941 A7 1.62522 -0.00020 0.00000 -0.00073 -0.00073 1.62450 A8 2.32898 0.00010 0.00000 0.00036 0.00036 2.32935 A9 2.32898 0.00010 0.00000 0.00036 0.00036 2.32935 A10 1.51637 0.00020 0.00000 0.00073 0.00073 1.51710 A11 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A12 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A13 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A14 2.01014 -0.00006 0.00000 -0.00002 -0.00002 2.01012 A15 1.88986 0.00004 0.00000 -0.00045 -0.00045 1.88941 A16 1.62522 -0.00020 0.00000 -0.00073 -0.00073 1.62450 A17 2.32898 0.00010 0.00000 0.00036 0.00036 2.32935 A18 2.32898 0.00010 0.00000 0.00036 0.00036 2.32935 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 2.03204 0.00003 0.00000 0.00034 0.00034 2.03239 D4 -1.10955 0.00003 0.00000 0.00034 0.00034 -1.10921 D5 -2.03204 -0.00003 0.00000 -0.00034 -0.00034 -2.03239 D6 1.10955 -0.00003 0.00000 -0.00034 -0.00034 1.10921 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 -2.03204 -0.00003 0.00000 -0.00034 -0.00034 -2.03239 D10 1.10955 -0.00003 0.00000 -0.00034 -0.00034 1.10921 D11 2.03204 0.00003 0.00000 0.00034 0.00034 2.03239 D12 -1.10955 0.00003 0.00000 0.00034 0.00034 -1.10921 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.03204 0.00003 0.00000 0.00034 0.00034 2.03239 D15 -2.03204 -0.00003 0.00000 -0.00034 -0.00034 -2.03239 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.10955 0.00003 0.00000 0.00034 0.00034 -1.10921 D18 1.10955 -0.00003 0.00000 -0.00034 -0.00034 1.10921 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -2.03204 -0.00003 0.00000 -0.00034 -0.00034 -2.03239 D22 1.10955 -0.00003 0.00000 -0.00034 -0.00034 1.10921 D23 2.03204 0.00003 0.00000 0.00034 0.00034 2.03239 D24 -1.10955 0.00003 0.00000 0.00034 0.00034 -1.10921 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.642418D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5459 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5459 -DE/DX = -0.0003 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0001 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5459 -DE/DX = -0.0003 ! ! R6 R(2,8) 1.2013 -DE/DX = 0.0004 ! ! R7 R(3,4) 1.5459 -DE/DX = -0.0003 ! ! R8 R(3,6) 1.0969 -DE/DX = 0.0001 ! ! R9 R(3,7) 1.0969 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.2013 -DE/DX = 0.0004 ! ! A1 A(2,1,4) 86.8816 -DE/DX = 0.0002 ! ! A2 A(2,1,9) 115.1723 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 115.1723 -DE/DX = -0.0001 ! ! A4 A(4,1,9) 115.1723 -DE/DX = -0.0001 ! ! A5 A(4,1,10) 115.1723 -DE/DX = -0.0001 ! ! A6 A(9,1,10) 108.2808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 93.1184 -DE/DX = -0.0002 ! ! A8 A(1,2,8) 133.4408 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 133.4408 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 86.8816 -DE/DX = 0.0002 ! ! A11 A(2,3,6) 115.1723 -DE/DX = -0.0001 ! ! A12 A(2,3,7) 115.1723 -DE/DX = -0.0001 ! ! A13 A(4,3,6) 115.1723 -DE/DX = -0.0001 ! ! A14 A(4,3,7) 115.1723 -DE/DX = -0.0001 ! ! A15 A(6,3,7) 108.2808 -DE/DX = 0.0 ! ! A16 A(1,4,3) 93.1184 -DE/DX = -0.0002 ! ! A17 A(1,4,5) 133.4408 -DE/DX = 0.0001 ! ! A18 A(3,4,5) 133.4408 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 116.4276 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -63.5724 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -116.4276 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 63.5724 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,4,3) -116.4276 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 63.5724 -DE/DX = 0.0 ! ! D11 D(10,1,4,3) 116.4276 -DE/DX = 0.0 ! ! D12 D(10,1,4,5) -63.5724 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,6) 116.4276 -DE/DX = 0.0 ! ! D15 D(1,2,3,7) -116.4276 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(8,2,3,6) -63.5724 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) 63.5724 -DE/DX = 0.0 ! ! D19 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D21 D(6,3,4,1) -116.4276 -DE/DX = 0.0 ! ! D22 D(6,3,4,5) 63.5724 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 116.4276 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) -63.5724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.418475D+02 0.620116D+01 0.689972D+01 aniso 0.195943D+02 0.290357D+01 0.323066D+01 xx 0.481945D+02 0.714168D+01 0.794619D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.295250D+02 0.437516D+01 0.486802D+01 zx -0.374990D+01 -0.555677D+00 -0.618274D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.478231D+02 0.708665D+01 0.788496D+01 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\13-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H4O2\\0,1\C,-0.0102218475,0.,-0.0107405791\C,-0.0063991034,0. ,1.5351763095\C,1.5374365726,0.,1.6154573497\C,1.5336138284,0.,0.06954 04611\O,2.4037810026,0.,-0.7586007695\H,1.9804318168,0.8890127804,2.08 09334129\H,1.9804318168,-0.8890127804,2.0809334129\O,-0.8765662775,0., 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,0.05248490,-0.10202218,0.09239161\\-0.00056448,0.,-0.00059313,-0.0004 1878,0.,0.00039855,0.00056448,0.,0.00059313,0.00041878,0.,-0.00039855, -0.00032154,0.,0.00030601,-0.00002633,-0.00007932,-0.00002767,-0.00002 633,0.00007932,-0.00002767,0.00032154,0.,-0.00030601,0.00002633,0.0000 7932,0.00002767,0.00002633,-0.00007932,0.00002767\\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 1 minutes 14.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 15:34:41 2019.