Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134267/Gau-1821372.inp" -scrdir="/scratch/webmo-1704971/134267/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1821375. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C3H8O3 gycerol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 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 3 D5 0 H 8 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 O 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.05 B5 1.09 B6 1.09 B7 1.5 B8 1.05 B9 1.09 B10 1.5 B11 1.05 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 -60. D2 30. D3 180. D4 60. D5 -120. D6 90. D7 120. D8 60. D9 60. D10 -180. D11 -60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.5 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.5 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(3,7) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.05 estimate D2E/DX2 ! ! R12 R(8,9) 1.05 estimate D2E/DX2 ! ! R13 R(11,12) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A18 A(6,3,7) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(2,8,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(11,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(13,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,10) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,11,12) 60.0 estimate D2E/DX2 ! ! D11 D(13,1,11,12) -60.0 estimate D2E/DX2 ! ! D12 D(14,1,11,12) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D15 D(1,2,3,7) 60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(8,2,3,6) -60.0 estimate D2E/DX2 ! ! D18 D(8,2,3,7) 180.0 estimate D2E/DX2 ! ! D19 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(10,2,3,6) 60.0 estimate D2E/DX2 ! ! D21 D(10,2,3,7) -60.0 estimate D2E/DX2 ! ! D22 D(1,2,8,9) 90.0 estimate D2E/DX2 ! ! D23 D(3,2,8,9) -30.0 estimate D2E/DX2 ! ! D24 D(10,2,8,9) -150.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 30.0 estimate D2E/DX2 ! ! D26 D(6,3,4,5) 150.0 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 71 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 2.159033 -1.224745 1.553333 5 1 0 1.752477 -1.510519 0.628376 6 1 0 1.451926 0.000000 3.143333 7 1 0 1.965757 0.889981 1.690000 8 8 0 -0.707107 -1.224745 2.040000 9 1 0 -0.014777 -2.005493 2.156667 10 1 0 -0.513831 0.889981 1.903333 11 8 0 0.707107 -1.224745 -0.500000 12 1 0 0.212132 -2.082066 -0.150000 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 2.928185 2.482257 1.500000 0.000000 5 H 2.397436 2.486745 2.098214 1.050000 0.000000 6 H 3.462461 2.163046 1.090000 2.127933 2.949069 7 H 2.740870 2.163046 1.090000 2.127933 2.633426 8 O 2.482257 1.500000 2.482257 2.907164 2.850245 9 H 2.945069 2.098214 2.486745 2.387264 2.388275 10 H 2.163046 1.090000 2.163046 3.426188 3.538936 11 O 1.500000 2.482257 2.928185 2.514809 1.564512 12 H 2.098214 2.690000 3.275174 2.725209 1.818020 13 H 1.090000 2.163046 3.462461 3.915180 3.315769 14 H 1.090000 2.163046 2.740870 3.294293 2.877522 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 O 2.716389 3.426188 0.000000 9 H 2.673337 3.538936 1.050000 0.000000 10 H 2.488748 2.488748 2.127933 2.949069 0.000000 11 O 3.915180 3.294293 2.907164 2.861566 3.426188 12 H 4.088781 3.910737 2.525094 2.319065 3.684599 13 H 4.294772 3.737486 2.716389 3.376143 2.488748 14 H 3.737486 2.514809 3.426188 3.874739 2.488748 11 12 13 14 11 O 0.000000 12 H 1.050000 0.000000 13 H 2.127933 2.432612 0.000000 14 H 2.127933 2.994929 1.779963 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227735 0.098530 0.690311 2 6 0 -0.093800 0.860732 0.480091 3 6 0 -1.277495 -0.112701 0.631401 4 8 0 -1.161447 -1.203806 -0.391352 5 1 0 -0.148191 -1.375246 -0.606804 6 1 0 -2.212867 0.426780 0.482609 7 1 0 -1.264260 -0.548300 1.630490 8 8 0 -0.112013 1.460181 -0.894802 9 1 0 -0.535322 0.775898 -1.569388 10 1 0 -0.178128 1.653602 1.223291 11 8 0 1.343783 -0.992575 -0.332442 12 1 0 1.331034 -0.572960 -1.294866 13 1 0 2.065545 0.787519 0.583215 14 1 0 1.240970 -0.337069 1.689400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8452467 3.4771515 2.6315418 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.1393916069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 4.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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 canonical form, NReq=17015487. 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) = -344.735804501 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19058 -19.15802 -19.11598 -10.25743 -10.25375 Alpha occ. eigenvalues -- -10.23290 -1.03362 -0.98900 -0.95166 -0.77244 Alpha occ. eigenvalues -- -0.68073 -0.60364 -0.51989 -0.50579 -0.48611 Alpha occ. eigenvalues -- -0.45350 -0.43319 -0.42754 -0.39633 -0.37241 Alpha occ. eigenvalues -- -0.34778 -0.32696 -0.29078 -0.26465 -0.25108 Alpha virt. eigenvalues -- 0.01786 0.08317 0.09392 0.11379 0.12888 Alpha virt. eigenvalues -- 0.13873 0.15623 0.16089 0.17989 0.19462 Alpha virt. eigenvalues -- 0.22808 0.24512 0.26888 0.50817 0.52465 Alpha virt. eigenvalues -- 0.53568 0.56259 0.59645 0.60350 0.65339 Alpha virt. eigenvalues -- 0.66547 0.72460 0.74971 0.78099 0.80266 Alpha virt. eigenvalues -- 0.82067 0.85301 0.86308 0.89890 0.91904 Alpha virt. eigenvalues -- 0.92621 0.95048 0.97862 0.99002 1.04002 Alpha virt. eigenvalues -- 1.10167 1.11261 1.18075 1.20396 1.28274 Alpha virt. eigenvalues -- 1.29090 1.35983 1.39527 1.47015 1.47267 Alpha virt. eigenvalues -- 1.54460 1.65058 1.68351 1.68542 1.71452 Alpha virt. eigenvalues -- 1.74652 1.76116 1.81101 1.86063 1.90695 Alpha virt. eigenvalues -- 1.93761 1.97454 2.01116 2.04597 2.08329 Alpha virt. eigenvalues -- 2.15480 2.19395 2.24818 2.27809 2.30515 Alpha virt. eigenvalues -- 2.32904 2.36525 2.44891 2.46934 2.55876 Alpha virt. eigenvalues -- 2.59245 2.68266 2.80264 2.84594 2.86862 Alpha virt. eigenvalues -- 3.70287 3.74100 3.83305 4.28869 4.36013 Alpha virt. eigenvalues -- 4.52775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975257 0.319891 -0.043787 -0.001130 -0.010800 0.006323 2 C 0.319891 4.901264 0.346516 -0.026879 -0.001821 -0.033887 3 C -0.043787 0.346516 4.866406 0.257879 -0.034594 0.370839 4 O -0.001130 -0.026879 0.257879 8.360639 0.204709 -0.034219 5 H -0.010800 -0.001821 -0.034594 0.204709 0.353479 0.003073 6 H 0.006323 -0.033887 0.370839 -0.034219 0.003073 0.585110 7 H -0.007115 -0.037792 0.343471 -0.037452 0.001256 -0.046754 8 O -0.047396 0.236494 -0.033011 -0.008770 0.000817 0.000479 9 H -0.004643 -0.025443 -0.010727 0.026557 0.000540 -0.002254 10 H -0.056148 0.351052 -0.037792 0.003059 0.000042 -0.003392 11 O 0.212810 -0.032969 -0.000055 -0.057732 0.075877 -0.000233 12 H -0.025212 -0.001731 -0.001579 0.005162 -0.007628 -0.000050 13 H 0.366081 -0.039076 0.005418 -0.000254 0.001253 -0.000204 14 H 0.352702 -0.031025 -0.004566 0.000103 -0.000793 -0.000143 7 8 9 10 11 12 1 C -0.007115 -0.047396 -0.004643 -0.056148 0.212810 -0.025212 2 C -0.037792 0.236494 -0.025443 0.351052 -0.032969 -0.001731 3 C 0.343471 -0.033011 -0.010727 -0.037792 -0.000055 -0.001579 4 O -0.037452 -0.008770 0.026557 0.003059 -0.057732 0.005162 5 H 0.001256 0.000817 0.000540 0.000042 0.075877 -0.007628 6 H -0.046754 0.000479 -0.002254 -0.003392 -0.000233 -0.000050 7 H 0.646005 0.002950 0.001243 0.002208 -0.000011 -0.000051 8 O 0.002950 8.305153 0.208976 -0.031991 -0.006195 0.015875 9 H 0.001243 0.208976 0.414897 0.005530 0.002375 0.002027 10 H 0.002208 -0.031991 0.005530 0.613193 0.002985 0.000418 11 O -0.000011 -0.006195 0.002375 0.002985 8.278481 0.208449 12 H -0.000051 0.015875 0.002027 0.000418 0.208449 0.410620 13 H -0.000137 0.001019 -0.000427 -0.001513 -0.027505 -0.004761 14 H 0.002178 0.003060 -0.000093 0.004179 -0.025232 0.005523 13 14 1 C 0.366081 0.352702 2 C -0.039076 -0.031025 3 C 0.005418 -0.004566 4 O -0.000254 0.000103 5 H 0.001253 -0.000793 6 H -0.000204 -0.000143 7 H -0.000137 0.002178 8 O 0.001019 0.003060 9 H -0.000427 -0.000093 10 H -0.001513 0.004179 11 O -0.027505 -0.025232 12 H -0.004761 0.005523 13 H 0.570793 -0.035564 14 H -0.035564 0.560974 Mulliken charges: 1 1 C -0.036833 2 C 0.075405 3 C -0.024416 4 O -0.691672 5 H 0.414589 6 H 0.155311 7 H 0.130001 8 O -0.647462 9 H 0.381441 10 H 0.148170 11 O -0.631047 12 H 0.392937 13 H 0.164877 14 H 0.168698 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296742 2 C 0.223575 3 C 0.260896 4 O -0.277082 8 O -0.266020 11 O -0.238110 Electronic spatial extent (au): = 561.4139 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4171 Y= 1.1192 Z= 0.9111 Tot= 2.0226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1728 YY= -43.9375 ZZ= -30.5188 XY= -1.7187 XZ= -1.5236 YZ= 2.4383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6298 YY= -6.3944 ZZ= 7.0242 XY= -1.7187 XZ= -1.5236 YZ= 2.4383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8077 YYY= -4.5410 ZZZ= -12.3655 XYY= 2.8617 XXY= 8.9631 XXZ= -0.1319 XZZ= 3.5269 YZZ= -3.0205 YYZ= 3.6978 XYZ= 2.8191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -291.9817 YYYY= -250.7996 ZZZZ= -127.7439 XXXY= -1.2918 XXXZ= -4.6159 YYYX= -3.2003 YYYZ= 10.5673 ZZZX= -0.9865 ZZZY= -1.1785 XXYY= -98.9063 XXZZ= -67.8941 YYZZ= -62.9049 XXYZ= -2.6166 YYXZ= -1.3677 ZZXY= -5.5455 N-N= 2.681393916069D+02 E-N=-1.344228734726D+03 KE= 3.412111912582D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002566416 -0.030088746 0.013265991 2 6 0.012597856 -0.037804664 0.003342797 3 6 0.003545360 -0.036037260 -0.027109289 4 8 -0.022712905 0.008262143 0.002613597 5 1 0.021779574 0.031978459 0.040617800 6 1 0.004298067 -0.004019375 0.002197184 7 1 0.003498350 0.004990878 -0.000490641 8 8 0.035992963 -0.010050258 -0.006438465 9 1 -0.026244561 0.050697484 -0.006154047 10 1 -0.007875346 -0.002014601 0.003909831 11 8 -0.039792114 -0.021996967 0.004369749 12 1 0.012745608 0.052561334 -0.018982703 13 1 -0.001637955 -0.001460657 -0.004501076 14 1 0.006371517 -0.005017771 -0.006640729 ------------------------------------------------------------------- Cartesian Forces: Max 0.052561334 RMS 0.021196784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055685590 RMS 0.021894424 Search for a local minimum. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.04513 0.04830 0.05007 0.05007 0.05774 Eigenvalues --- 0.05774 0.06707 0.10955 0.10955 0.13589 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.19564 0.22065 0.22065 0.28519 0.28519 Eigenvalues --- 0.32377 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-9.29694767D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.17675425 RMS(Int)= 0.00772387 Iteration 2 RMS(Cart)= 0.01153228 RMS(Int)= 0.00082269 Iteration 3 RMS(Cart)= 0.00004704 RMS(Int)= 0.00082226 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01249 0.00000 0.02097 0.02097 2.93114 R2 2.83459 -0.03283 0.00000 -0.05001 -0.05001 2.78457 R3 2.05980 0.00304 0.00000 0.00438 0.00438 2.06418 R4 2.05980 0.00112 0.00000 0.00161 0.00161 2.06141 R5 2.91018 0.01576 0.00000 0.02645 0.02645 2.93663 R6 2.83459 -0.04198 0.00000 -0.06395 -0.06395 2.77064 R7 2.05980 0.00337 0.00000 0.00485 0.00485 2.06465 R8 2.83459 -0.04771 0.00000 -0.07267 -0.07267 2.76192 R9 2.05980 0.00220 0.00000 0.00316 0.00316 2.06296 R10 2.05980 0.00589 0.00000 0.00847 0.00847 2.06827 R11 1.98421 -0.05292 0.00000 -0.06831 -0.06831 1.91590 R12 1.98421 -0.05569 0.00000 -0.07189 -0.07189 1.91233 R13 1.98421 -0.05525 0.00000 -0.07133 -0.07133 1.91289 A1 1.91063 0.04455 0.00000 0.09223 0.09195 2.00258 A2 1.91063 -0.00555 0.00000 -0.00867 -0.00762 1.90301 A3 1.91063 -0.00536 0.00000 0.00065 0.00009 1.91072 A4 1.91063 -0.02408 0.00000 -0.06315 -0.06324 1.84739 A5 1.91063 -0.01287 0.00000 -0.01926 -0.02093 1.88970 A6 1.91063 0.00331 0.00000 -0.00180 -0.00252 1.90811 A7 1.91063 0.05265 0.00000 0.12907 0.12927 2.03990 A8 1.91063 -0.01584 0.00000 -0.02166 -0.02425 1.88639 A9 1.91063 -0.01488 0.00000 -0.04026 -0.03918 1.87146 A10 1.91063 -0.00954 0.00000 -0.00630 -0.00811 1.90252 A11 1.91063 -0.01908 0.00000 -0.05210 -0.05117 1.85946 A12 1.91063 0.00669 0.00000 -0.00875 -0.01027 1.90037 A13 1.91063 0.04912 0.00000 0.10266 0.10229 2.01292 A14 1.91063 -0.01320 0.00000 -0.03054 -0.02951 1.88112 A15 1.91063 -0.00475 0.00000 0.00250 0.00146 1.91209 A16 1.91063 -0.02064 0.00000 -0.05106 -0.05045 1.86019 A17 1.91063 -0.01408 0.00000 -0.01888 -0.02098 1.88965 A18 1.91063 0.00354 0.00000 -0.00468 -0.00536 1.90527 A19 1.91063 -0.02472 0.00000 -0.06202 -0.06202 1.84861 A20 1.91063 -0.02633 0.00000 -0.06608 -0.06608 1.84456 A21 1.91063 -0.02560 0.00000 -0.06423 -0.06423 1.84640 D1 1.04720 0.01532 0.00000 0.08894 0.08948 1.13667 D2 -1.04720 0.00446 0.00000 0.03088 0.03122 -1.01597 D3 3.14159 0.01508 0.00000 0.07952 0.07945 -3.06215 D4 3.14159 0.00970 0.00000 0.06277 0.06317 -3.07843 D5 1.04720 -0.00116 0.00000 0.00471 0.00491 1.05211 D6 -1.04720 0.00947 0.00000 0.05334 0.05313 -0.99406 D7 -1.04720 0.00708 0.00000 0.05565 0.05551 -0.99169 D8 3.14159 -0.00378 0.00000 -0.00241 -0.00274 3.13885 D9 1.04720 0.00685 0.00000 0.04622 0.04548 1.09268 D10 1.04720 0.00271 0.00000 0.02058 0.01980 1.06700 D11 -1.04720 -0.00303 0.00000 0.01338 0.01507 -1.03213 D12 3.14159 0.01554 0.00000 0.06605 0.06515 -3.07645 D13 -1.04720 -0.00636 0.00000 -0.03950 -0.04101 -1.08821 D14 3.14159 -0.00308 0.00000 -0.02113 -0.02191 3.11968 D15 1.04720 0.00357 0.00000 0.00177 0.00132 1.04852 D16 1.04720 0.00064 0.00000 0.00915 0.00894 1.05613 D17 -1.04720 0.00391 0.00000 0.02752 0.02803 -1.01916 D18 3.14159 0.01057 0.00000 0.05042 0.05127 -3.09033 D19 3.14159 -0.00869 0.00000 -0.03732 -0.03739 3.10421 D20 1.04720 -0.00542 0.00000 -0.01895 -0.01829 1.02891 D21 -1.04720 0.00124 0.00000 0.00395 0.00494 -1.04225 D22 1.57080 0.02704 0.00000 0.08789 0.08704 1.65783 D23 -0.52360 -0.02190 0.00000 -0.05306 -0.05234 -0.57594 D24 -2.61799 0.00321 0.00000 0.01995 0.02008 -2.59792 D25 0.52360 0.01341 0.00000 0.07671 0.07726 0.60086 D26 2.61799 0.01470 0.00000 0.07091 0.06973 2.68772 D27 -1.57080 -0.00223 0.00000 0.02235 0.02299 -1.54781 Item Value Threshold Converged? Maximum Force 0.055686 0.000450 NO RMS Force 0.021894 0.000300 NO Maximum Displacement 0.575754 0.001800 NO RMS Displacement 0.172755 0.001200 NO Predicted change in Energy=-4.728238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054592 -0.044172 -0.045648 2 6 0 0.052846 -0.042485 1.501720 3 6 0 1.484158 -0.021767 2.106550 4 8 0 2.315601 -1.180059 1.785337 5 1 0 2.057153 -1.455516 0.844475 6 1 0 1.386417 -0.000301 3.193628 7 1 0 2.008893 0.879733 1.775121 8 8 0 -0.662871 -1.217300 2.008855 9 1 0 0.039787 -1.935947 2.126672 10 1 0 -0.449264 0.859327 1.859943 11 8 0 0.481714 -1.250767 -0.699718 12 1 0 -0.070091 -2.023087 -0.348018 13 1 0 -1.108159 0.005780 -0.329658 14 1 0 0.469219 0.824192 -0.447550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551094 0.000000 3 C 2.645791 1.553996 0.000000 4 O 3.203211 2.548445 1.461546 0.000000 5 H 2.691408 2.538872 1.994190 1.013851 0.000000 6 H 3.545608 2.154702 1.091673 2.058761 2.843599 7 H 2.902890 2.179760 1.094484 2.082527 2.514322 8 O 2.442788 1.466161 2.459386 2.987079 2.968342 9 H 2.882133 1.993974 2.398061 2.422231 2.438157 10 H 2.145543 1.092567 2.138986 3.436443 3.559747 11 O 1.473534 2.547587 3.223426 3.089278 2.215504 12 H 2.001942 2.712827 3.527872 3.309596 2.503866 13 H 1.092319 2.168918 3.557524 4.195420 3.678746 14 H 1.090853 2.173511 2.875618 3.523058 3.063973 6 7 8 9 10 6 H 0.000000 7 H 1.781600 0.000000 8 O 2.661645 3.404482 0.000000 9 H 2.588152 3.453841 1.011960 0.000000 10 H 2.426396 2.459704 2.092889 2.850240 0.000000 11 O 4.188113 3.605014 2.940674 2.941641 3.445443 12 H 4.330858 4.154065 2.560377 2.478660 3.650641 13 H 4.317000 3.861334 2.676350 3.334912 2.440704 14 H 3.844374 2.704431 3.388694 3.798605 2.483822 11 12 13 14 11 O 0.000000 12 H 1.012256 0.000000 13 H 2.059988 2.279085 0.000000 14 H 2.090263 2.899614 1.780960 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284442 -0.003888 0.679527 2 6 0 -0.028379 0.793215 0.462683 3 6 0 -1.359665 0.001034 0.585271 4 8 0 -1.539551 -1.074041 -0.388367 5 1 0 -0.615893 -1.458985 -0.551365 6 1 0 -2.180940 0.703144 0.429390 7 1 0 -1.439482 -0.428138 1.588932 8 8 0 0.033654 1.420829 -0.860903 9 1 0 -0.443916 0.785716 -1.487498 10 1 0 -0.061079 1.576113 1.224066 11 8 0 1.549042 -1.043017 -0.331165 12 1 0 1.622857 -0.555166 -1.215029 13 1 0 2.131406 0.684041 0.628872 14 1 0 1.263502 -0.479062 1.661225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1332433 2.9012774 2.3254974 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9239048910 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 4.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999092 -0.003513 0.005964 0.042036 Ang= -4.88 deg. 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 canonical form, NReq=17015487. 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) = -344.759037840 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002071105 -0.019356214 0.001787539 2 6 0.008133584 -0.029112801 -0.000753413 3 6 0.004762145 -0.010398505 -0.015836879 4 8 -0.030879754 -0.001105363 -0.024105405 5 1 0.009679471 0.012146077 0.025442954 6 1 0.001503153 0.000136985 0.001415541 7 1 -0.000314818 0.004791148 0.000269770 8 8 0.026415506 -0.007448074 -0.002982822 9 1 -0.019336699 0.025369431 -0.002477655 10 1 -0.005212198 -0.000486987 0.002732250 11 8 -0.012249041 -0.006409356 0.027084398 12 1 0.015129539 0.027923584 -0.009793561 13 1 -0.003169327 0.005968160 0.002537172 14 1 0.003467334 -0.002018087 -0.005319891 ------------------------------------------------------------------- Cartesian Forces: Max 0.030879754 RMS 0.013866937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032954648 RMS 0.010710261 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-02 DEPred=-4.73D-02 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.89D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00256 0.00369 0.00369 0.00390 Eigenvalues --- 0.03860 0.04361 0.04494 0.05029 0.05653 Eigenvalues --- 0.05782 0.07520 0.11651 0.11764 0.13913 Eigenvalues --- 0.14035 0.15734 0.16000 0.16026 0.17713 Eigenvalues --- 0.20551 0.22152 0.25626 0.27766 0.28520 Eigenvalues --- 0.32304 0.32377 0.34752 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.36184 0.39870 0.39877 Eigenvalues --- 0.56904 RFO step: Lambda=-2.92848312D-02 EMin= 2.36782705D-03 Quartic linear search produced a step of 0.14336. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.08359827 RMS(Int)= 0.00497526 Iteration 2 RMS(Cart)= 0.00573615 RMS(Int)= 0.00033543 Iteration 3 RMS(Cart)= 0.00005059 RMS(Int)= 0.00033322 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93114 -0.01663 0.00301 -0.05216 -0.04915 2.88199 R2 2.78457 -0.02424 -0.00717 -0.08959 -0.09676 2.68782 R3 2.06418 0.00267 0.00063 0.00900 0.00963 2.07381 R4 2.06141 0.00202 0.00023 0.00633 0.00656 2.06798 R5 2.93663 -0.01896 0.00379 -0.05875 -0.05496 2.88166 R6 2.77064 -0.01970 -0.00917 -0.07936 -0.08853 2.68211 R7 2.06465 0.00289 0.00070 0.00977 0.01047 2.07512 R8 2.76192 -0.02110 -0.01042 -0.08618 -0.09660 2.66533 R9 2.06296 0.00128 0.00045 0.00460 0.00506 2.06802 R10 2.06827 0.00371 0.00121 0.01318 0.01440 2.08267 R11 1.91590 -0.02938 -0.00979 -0.09415 -0.10394 1.81196 R12 1.91233 -0.03173 -0.01031 -0.10117 -0.11148 1.80085 R13 1.91289 -0.03295 -0.01023 -0.10416 -0.11438 1.79850 A1 2.00258 -0.01903 0.01318 -0.05918 -0.04605 1.95654 A2 1.90301 0.00069 -0.00109 0.00704 0.00622 1.90924 A3 1.91072 0.00912 0.00001 0.03704 0.03592 1.94664 A4 1.84739 0.01229 -0.00907 0.06068 0.05205 1.89944 A5 1.88970 -0.00029 -0.00300 -0.04282 -0.04591 1.84380 A6 1.90811 -0.00245 -0.00036 -0.00110 -0.00163 1.90647 A7 2.03990 -0.01479 0.01853 -0.03257 -0.01399 2.02591 A8 1.88639 0.00580 -0.00348 0.01125 0.00741 1.89380 A9 1.87146 0.00418 -0.00562 0.01824 0.01280 1.88426 A10 1.90252 0.00333 -0.00116 0.00502 0.00363 1.90615 A11 1.85946 0.00621 -0.00734 0.02927 0.02209 1.88155 A12 1.90037 -0.00459 -0.00147 -0.03285 -0.03451 1.86586 A13 2.01292 -0.02220 0.01466 -0.06904 -0.05457 1.95835 A14 1.88112 0.00503 -0.00423 0.00612 0.00123 1.88235 A15 1.91209 0.00532 0.00021 0.02826 0.02871 1.94080 A16 1.86019 0.00593 -0.00723 -0.00232 -0.01027 1.84992 A17 1.88965 0.00906 -0.00301 0.04196 0.03917 1.92883 A18 1.90527 -0.00271 -0.00077 -0.00442 -0.00537 1.89990 A19 1.84861 -0.00329 -0.00889 -0.03904 -0.04793 1.80068 A20 1.84456 -0.00629 -0.00947 -0.05775 -0.06723 1.77733 A21 1.84640 -0.00804 -0.00921 -0.06732 -0.07652 1.76988 D1 1.13667 -0.00470 0.01283 -0.01729 -0.00451 1.13217 D2 -1.01597 -0.00319 0.00448 -0.00965 -0.00524 -1.02121 D3 -3.06215 -0.00300 0.01139 0.01342 0.02468 -3.03746 D4 -3.07843 -0.00076 0.00906 0.02705 0.03601 -3.04242 D5 1.05211 0.00075 0.00070 0.03469 0.03527 1.08738 D6 -0.99406 0.00094 0.00762 0.05776 0.06519 -0.92887 D7 -0.99169 0.00212 0.00796 0.05206 0.06027 -0.93141 D8 3.13885 0.00363 -0.00039 0.05970 0.05954 -3.08479 D9 1.09268 0.00382 0.00652 0.08278 0.08946 1.18214 D10 1.06700 0.00041 0.00284 0.05679 0.05835 1.12534 D11 -1.03213 0.00232 0.00216 0.04092 0.04322 -0.98890 D12 -3.07645 -0.00104 0.00934 0.03176 0.04224 -3.03421 D13 -1.08821 -0.00009 -0.00588 0.00254 -0.00330 -1.09151 D14 3.11968 0.00268 -0.00314 0.04443 0.04105 -3.12246 D15 1.04852 0.00004 0.00019 0.03037 0.03036 1.07888 D16 1.05613 -0.00047 0.00128 -0.00223 -0.00071 1.05543 D17 -1.01916 0.00230 0.00402 0.03966 0.04364 -0.97553 D18 -3.09033 -0.00034 0.00735 0.02560 0.03295 -3.05737 D19 3.10421 -0.00080 -0.00536 -0.02241 -0.02753 3.07668 D20 1.02891 0.00197 -0.00262 0.01948 0.01682 1.04573 D21 -1.04225 -0.00067 0.00071 0.00542 0.00613 -1.03612 D22 1.65783 -0.00449 0.01248 0.04998 0.06235 1.72018 D23 -0.57594 0.00784 -0.00750 0.07977 0.07237 -0.50357 D24 -2.59792 0.00115 0.00288 0.06019 0.06309 -2.53483 D25 0.60086 0.00338 0.01108 0.15753 0.16815 0.76901 D26 2.68772 0.00041 0.01000 0.12144 0.13167 2.81939 D27 -1.54781 0.00494 0.00330 0.13628 0.13980 -1.40801 Item Value Threshold Converged? Maximum Force 0.032955 0.000450 NO RMS Force 0.010710 0.000300 NO Maximum Displacement 0.282574 0.001800 NO RMS Displacement 0.080682 0.001200 NO Predicted change in Energy=-1.463224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034155 -0.079574 -0.030866 2 6 0 0.058091 -0.078743 1.491426 3 6 0 1.465586 -0.052984 2.077642 4 8 0 2.210513 -1.197856 1.725983 5 1 0 2.017579 -1.305984 0.792992 6 1 0 1.375292 -0.075220 3.168034 7 1 0 2.003181 0.862993 1.783355 8 8 0 -0.632840 -1.215929 1.985255 9 1 0 0.081550 -1.828282 2.136323 10 1 0 -0.476460 0.805761 1.862564 11 8 0 0.514147 -1.262352 -0.599572 12 1 0 -0.078165 -1.925993 -0.261151 13 1 0 -1.086104 0.003604 -0.332197 14 1 0 0.532596 0.748189 -0.468079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525085 0.000000 3 C 2.587612 1.524911 0.000000 4 O 3.061961 2.437283 1.410430 0.000000 5 H 2.528326 2.415268 1.877506 0.958847 0.000000 6 H 3.495643 2.132146 1.094350 2.009332 2.751024 7 H 2.886272 2.180702 1.102101 2.072047 2.384426 8 O 2.390497 1.419312 2.400910 2.855206 2.907631 9 H 2.787127 1.864760 2.251817 2.257940 2.413615 10 H 2.136476 1.098106 2.134302 3.354543 3.438558 11 O 1.422331 2.445647 3.087925 2.879240 2.049743 12 H 1.861245 2.549985 3.370650 3.117199 2.426472 13 H 1.097413 2.154428 3.510220 4.067836 3.551607 14 H 1.094327 2.179135 2.827197 3.378817 2.831095 6 7 8 9 10 6 H 0.000000 7 H 1.786568 0.000000 8 O 2.594759 3.363226 0.000000 9 H 2.410688 3.325689 0.952969 0.000000 10 H 2.430918 2.481566 2.031438 2.706382 0.000000 11 O 4.042982 3.523160 2.828262 2.827108 3.364596 12 H 4.158991 4.036143 2.420371 2.404774 3.482999 13 H 4.279754 3.841587 2.657685 3.288284 2.414974 14 H 3.822231 2.691608 3.351842 3.691145 2.540355 11 12 13 14 11 O 0.000000 12 H 0.951726 0.000000 13 H 2.057895 2.178149 0.000000 14 H 2.014920 2.750835 1.786913 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260569 -0.012868 0.655802 2 6 0 -0.034174 0.767726 0.455313 3 6 0 -1.325695 -0.034142 0.575042 4 8 0 -1.420245 -1.042161 -0.406929 5 1 0 -0.543423 -1.430195 -0.406851 6 1 0 -2.161878 0.646991 0.389413 7 1 0 -1.434866 -0.465674 1.583253 8 8 0 0.010156 1.394589 -0.817292 9 1 0 -0.499364 0.790936 -1.350342 10 1 0 -0.065877 1.569297 1.205190 11 8 0 1.458120 -0.991042 -0.357694 12 1 0 1.552165 -0.444415 -1.131087 13 1 0 2.109926 0.682002 0.647795 14 1 0 1.254875 -0.564327 1.601007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779654 3.1658520 2.5220068 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8430297610 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.90D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.009963 -0.001488 -0.005917 Ang= -1.34 deg. 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 canonical form, NReq=17015487. 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) = -344.766967180 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004187511 0.010522987 -0.005913057 2 6 -0.007898352 0.012463163 0.003710500 3 6 0.002934491 0.009046152 0.004215544 4 8 -0.001328938 -0.006634361 0.009171514 5 1 0.003123472 -0.008649098 -0.018989664 6 1 0.000793261 0.004052848 0.001241103 7 1 -0.002467988 0.001856973 0.000462636 8 8 -0.010908278 0.003514282 -0.003478996 9 1 0.011386528 -0.020320091 0.006845850 10 1 0.000101015 0.001858042 -0.000712070 11 8 0.011409062 0.007898476 -0.002644388 12 1 -0.008756847 -0.022256493 0.004478631 13 1 -0.000862303 0.003827168 0.000962507 14 1 -0.001712635 0.002819952 0.000649890 ------------------------------------------------------------------- Cartesian Forces: Max 0.022256493 RMS 0.007961884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022677286 RMS 0.007173584 Search for a local minimum. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.93D-03 DEPred=-1.46D-02 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D-01 1.3810D+00 Trust test= 5.42D-01 RLast= 4.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00249 0.00368 0.00370 0.00384 Eigenvalues --- 0.03883 0.04537 0.04702 0.05108 0.05577 Eigenvalues --- 0.05841 0.07572 0.11365 0.11525 0.13818 Eigenvalues --- 0.13880 0.15975 0.16002 0.17571 0.17662 Eigenvalues --- 0.20582 0.22087 0.27666 0.28518 0.32302 Eigenvalues --- 0.32375 0.33077 0.34695 0.34811 0.34813 Eigenvalues --- 0.34813 0.34818 0.39784 0.39874 0.43068 Eigenvalues --- 0.55306 RFO step: Lambda=-8.06339504D-03 EMin= 2.38830344D-03 Quartic linear search produced a step of -0.29206. Iteration 1 RMS(Cart)= 0.06934041 RMS(Int)= 0.01405617 Iteration 2 RMS(Cart)= 0.01414025 RMS(Int)= 0.00048103 Iteration 3 RMS(Cart)= 0.00043660 RMS(Int)= 0.00014790 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88199 0.00220 0.01436 -0.01327 0.00109 2.88308 R2 2.68782 0.01223 0.02826 0.00343 0.03169 2.71951 R3 2.07381 0.00085 -0.00281 0.00376 0.00095 2.07476 R4 2.06798 0.00099 -0.00192 0.00355 0.00164 2.06961 R5 2.88166 0.00132 0.01605 -0.01791 -0.00186 2.87981 R6 2.68211 0.01440 0.02586 0.01256 0.03841 2.72052 R7 2.07512 0.00121 -0.00306 0.00460 0.00154 2.07666 R8 2.66533 0.01580 0.02821 0.01435 0.04256 2.70788 R9 2.06802 0.00109 -0.00148 0.00303 0.00156 2.06958 R10 2.08267 0.00022 -0.00420 0.00332 -0.00088 2.08179 R11 1.81196 0.01882 0.03036 0.01183 0.04219 1.85415 R12 1.80085 0.02268 0.03256 0.01653 0.04909 1.84994 R13 1.79850 0.02256 0.03341 0.01538 0.04879 1.84729 A1 1.95654 -0.00727 0.01345 -0.04547 -0.03195 1.92459 A2 1.90924 -0.00011 -0.00182 -0.00143 -0.00310 1.90614 A3 1.94664 0.00062 -0.01049 0.01075 0.00061 1.94725 A4 1.89944 0.00510 -0.01520 0.04842 0.03303 1.93247 A5 1.84380 0.00355 0.01341 0.00207 0.01527 1.85907 A6 1.90647 -0.00161 0.00048 -0.01276 -0.01248 1.89399 A7 2.02591 -0.00814 0.00409 -0.04961 -0.04551 1.98039 A8 1.89380 0.00277 -0.00217 0.01439 0.01206 1.90586 A9 1.88426 0.00107 -0.00374 0.00700 0.00331 1.88757 A10 1.90615 0.00132 -0.00106 0.00733 0.00613 1.91228 A11 1.88155 0.00323 -0.00645 0.02519 0.01857 1.90012 A12 1.86586 0.00032 0.01008 -0.00113 0.00874 1.87460 A13 1.95835 -0.00672 0.01594 -0.04663 -0.03061 1.92775 A14 1.88235 0.00183 -0.00036 0.00069 0.00052 1.88287 A15 1.94080 -0.00063 -0.00839 0.00964 0.00132 1.94212 A16 1.84992 0.00212 0.00300 0.00289 0.00595 1.85586 A17 1.92883 0.00535 -0.01144 0.04973 0.03817 1.96699 A18 1.89990 -0.00182 0.00157 -0.01766 -0.01618 1.88371 A19 1.80068 0.01696 0.01400 0.05789 0.07189 1.87257 A20 1.77733 0.01558 0.01963 0.04645 0.06609 1.84342 A21 1.76988 0.01629 0.02235 0.04600 0.06835 1.83823 D1 1.13217 -0.00131 0.00132 0.08414 0.08543 1.21760 D2 -1.02121 0.00059 0.00153 0.09869 0.10025 -0.92096 D3 -3.03746 -0.00178 -0.00721 0.08887 0.08175 -2.95571 D4 -3.04242 0.00031 -0.01052 0.11458 0.10407 -2.93835 D5 1.08738 0.00221 -0.01030 0.12913 0.11889 1.20628 D6 -0.92887 -0.00016 -0.01904 0.11931 0.10039 -0.82848 D7 -0.93141 -0.00139 -0.01760 0.10456 0.08679 -0.84462 D8 -3.08479 0.00051 -0.01739 0.11911 0.10161 -2.98318 D9 1.18214 -0.00186 -0.02613 0.10929 0.08311 1.26525 D10 1.12534 -0.00065 -0.01704 0.07320 0.05639 1.18174 D11 -0.98890 0.00069 -0.01262 0.07131 0.05906 -0.92984 D12 -3.03421 -0.00180 -0.01234 0.06135 0.04840 -2.98581 D13 -1.09151 -0.00172 0.00096 -0.07184 -0.07103 -1.16254 D14 -3.12246 -0.00165 -0.01199 -0.04958 -0.06167 3.09906 D15 1.07888 -0.00020 -0.00887 -0.03408 -0.04301 1.03587 D16 1.05543 -0.00293 0.00021 -0.08311 -0.08296 0.97247 D17 -0.97553 -0.00286 -0.01274 -0.06085 -0.07360 -1.04912 D18 -3.05737 -0.00141 -0.00962 -0.04535 -0.05494 -3.11231 D19 3.07668 -0.00011 0.00804 -0.06693 -0.05882 3.01786 D20 1.04573 -0.00004 -0.00491 -0.04467 -0.04946 0.99626 D21 -1.03612 0.00141 -0.00179 -0.02917 -0.03081 -1.06693 D22 1.72018 -0.00313 -0.01821 0.09410 0.07576 1.79594 D23 -0.50357 0.00432 -0.02114 0.14171 0.12065 -0.38292 D24 -2.53483 -0.00032 -0.01842 0.10893 0.09057 -2.44427 D25 0.76901 0.00050 -0.04911 0.31513 0.26605 1.03506 D26 2.81939 0.00040 -0.03845 0.29275 0.25407 3.07346 D27 -1.40801 0.00224 -0.04083 0.29935 0.25871 -1.14929 Item Value Threshold Converged? Maximum Force 0.022677 0.000450 NO RMS Force 0.007174 0.000300 NO Maximum Displacement 0.308648 0.001800 NO RMS Displacement 0.075079 0.001200 NO Predicted change in Energy=-6.744779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019821 -0.056109 -0.023706 2 6 0 0.032366 -0.083421 1.500817 3 6 0 1.448801 -0.031323 2.060601 4 8 0 2.164125 -1.226724 1.724931 5 1 0 2.180908 -1.291379 0.746034 6 1 0 1.377993 -0.011337 3.153301 7 1 0 1.972767 0.882436 1.737950 8 8 0 -0.630496 -1.269748 1.976004 9 1 0 0.085049 -1.889267 2.226067 10 1 0 -0.530936 0.781408 1.878167 11 8 0 0.485592 -1.291304 -0.562097 12 1 0 -0.168061 -1.971465 -0.305751 13 1 0 -1.055298 0.113646 -0.346801 14 1 0 0.607823 0.742218 -0.433808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525661 0.000000 3 C 2.549863 1.523929 0.000000 4 O 3.032770 2.429355 1.432950 0.000000 5 H 2.638485 2.577807 1.962602 0.981173 0.000000 6 H 3.471204 2.132278 1.095174 2.033571 2.842202 7 H 2.820409 2.180428 1.101635 2.117862 2.398477 8 O 2.417578 1.439639 2.421638 2.806207 3.068760 9 H 2.903953 1.946751 2.310661 2.238897 2.634500 10 H 2.140045 1.098923 2.147830 3.364436 3.596147 11 O 1.439102 2.433107 3.064941 2.837629 2.141332 12 H 1.941679 2.620796 3.460927 3.180787 2.662034 13 H 1.097916 2.153031 3.476653 4.056273 3.693429 14 H 1.095193 2.180736 2.743663 3.310432 2.828806 6 7 8 9 10 6 H 0.000000 7 H 1.776458 0.000000 8 O 2.646442 3.386081 0.000000 9 H 2.461318 3.388816 0.978948 0.000000 10 H 2.428667 2.509661 2.055901 2.762784 0.000000 11 O 4.029749 3.496720 2.772737 2.879558 3.359218 12 H 4.265844 4.111522 2.431596 2.545766 3.532632 13 H 4.264650 3.755849 2.736725 3.454230 2.381458 14 H 3.745445 2.568904 3.374706 3.777955 2.577506 11 12 13 14 11 O 0.000000 12 H 0.977546 0.000000 13 H 2.096325 2.266399 0.000000 14 H 2.041228 2.825327 1.780069 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238712 -0.036794 0.695969 2 6 0 -0.030833 0.777870 0.467458 3 6 0 -1.309578 -0.039349 0.606462 4 8 0 -1.397880 -1.013057 -0.441127 5 1 0 -0.608199 -1.590955 -0.369445 6 1 0 -2.158563 0.638703 0.469072 7 1 0 -1.391337 -0.486098 1.610120 8 8 0 0.019426 1.375657 -0.841239 9 1 0 -0.571221 0.832488 -1.401991 10 1 0 -0.049857 1.595257 1.201725 11 8 0 1.438794 -0.962623 -0.387462 12 1 0 1.639284 -0.408278 -1.167270 13 1 0 2.094206 0.645294 0.787110 14 1 0 1.173156 -0.636584 1.609973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3243006 3.1616500 2.5847218 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.5566409649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.004918 0.001403 0.001205 Ang= -0.60 deg. 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 canonical form, NReq=17015487. 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) = -344.769473571 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000382218 -0.009475296 -0.002952069 2 6 -0.005264140 -0.000543945 0.005684412 3 6 0.001679124 -0.006322944 -0.000636012 4 8 0.002060829 0.005058530 -0.000212660 5 1 -0.004697560 -0.000923999 0.006749429 6 1 0.003158283 -0.000342859 0.000326316 7 1 0.000137353 -0.001196365 -0.001410424 8 8 0.004305412 0.002074682 -0.001267581 9 1 -0.001955177 0.003606310 -0.003941342 10 1 -0.000005704 0.000347338 0.001104844 11 8 -0.005091371 0.003694032 -0.003506081 12 1 0.005680278 0.003839229 0.001839820 13 1 -0.000043067 -0.000069588 -0.001906497 14 1 -0.000346478 0.000254877 0.000127844 ------------------------------------------------------------------- Cartesian Forces: Max 0.009475296 RMS 0.003374995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007482317 RMS 0.002931255 Search for a local minimum. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.51D-03 DEPred=-6.74D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 6.24D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00271 0.00365 0.00370 0.00874 Eigenvalues --- 0.04161 0.04544 0.04803 0.05295 0.05660 Eigenvalues --- 0.06012 0.07235 0.11119 0.11290 0.13296 Eigenvalues --- 0.13754 0.15916 0.15985 0.16984 0.17060 Eigenvalues --- 0.20399 0.22061 0.26910 0.28495 0.32296 Eigenvalues --- 0.32344 0.33964 0.34711 0.34804 0.34811 Eigenvalues --- 0.34813 0.34824 0.39798 0.39848 0.41731 Eigenvalues --- 0.55433 RFO step: Lambda=-6.15351159D-03 EMin= 2.11704631D-03 Quartic linear search produced a step of -0.35310. Iteration 1 RMS(Cart)= 0.15814203 RMS(Int)= 0.01433053 Iteration 2 RMS(Cart)= 0.01590345 RMS(Int)= 0.00017963 Iteration 3 RMS(Cart)= 0.00015685 RMS(Int)= 0.00010355 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88308 0.00634 -0.00038 0.02619 0.02581 2.90889 R2 2.71951 -0.00563 -0.01119 0.00897 -0.00223 2.71728 R3 2.07476 0.00059 -0.00034 0.00339 0.00305 2.07781 R4 2.06961 -0.00006 -0.00058 0.00199 0.00141 2.07103 R5 2.87981 0.00381 0.00066 0.01952 0.02018 2.89999 R6 2.72052 -0.00748 -0.01356 0.00686 -0.00671 2.71382 R7 2.07666 0.00066 -0.00055 0.00430 0.00376 2.08042 R8 2.70788 -0.00630 -0.01503 0.01086 -0.00416 2.70372 R9 2.06958 0.00012 -0.00055 0.00291 0.00236 2.07194 R10 2.08179 -0.00051 0.00031 0.00063 0.00094 2.08273 R11 1.85415 -0.00675 -0.01490 0.01383 -0.00107 1.85308 R12 1.84994 -0.00472 -0.01733 0.02378 0.00645 1.85639 R13 1.84729 -0.00599 -0.01723 0.02170 0.00448 1.85177 A1 1.92459 0.00557 0.01128 0.01960 0.03073 1.95532 A2 1.90614 -0.00046 0.00110 -0.00126 -0.00047 1.90567 A3 1.94725 -0.00074 -0.00022 -0.00707 -0.00727 1.93998 A4 1.93247 -0.00116 -0.01166 0.01488 0.00299 1.93546 A5 1.85907 -0.00328 -0.00539 -0.00669 -0.01198 1.84709 A6 1.89399 -0.00008 0.00441 -0.01991 -0.01549 1.87850 A7 1.98039 0.00074 0.01607 -0.00392 0.01214 1.99253 A8 1.90586 -0.00117 -0.00426 -0.00798 -0.01217 1.89369 A9 1.88757 -0.00025 -0.00117 -0.00911 -0.01030 1.87727 A10 1.91228 -0.00045 -0.00216 -0.00436 -0.00644 1.90584 A11 1.90012 0.00036 -0.00656 0.00877 0.00230 1.90242 A12 1.87460 0.00080 -0.00308 0.01798 0.01493 1.88952 A13 1.92775 0.00120 0.01081 0.00934 0.02004 1.94779 A14 1.88287 0.00492 -0.00018 0.01715 0.01711 1.89997 A15 1.94212 -0.00265 -0.00047 -0.01181 -0.01250 1.92962 A16 1.85586 -0.00423 -0.00210 -0.03183 -0.03389 1.82197 A17 1.96699 0.00116 -0.01348 0.03160 0.01807 1.98506 A18 1.88371 -0.00028 0.00571 -0.01644 -0.01059 1.87313 A19 1.87257 -0.00223 -0.02538 0.04924 0.02386 1.89643 A20 1.84342 -0.00404 -0.02334 0.03524 0.01191 1.85532 A21 1.83823 -0.00077 -0.02414 0.05202 0.02789 1.86612 D1 1.21760 -0.00285 -0.03017 -0.10160 -0.13180 1.08580 D2 -0.92096 -0.00193 -0.03540 -0.08739 -0.12282 -1.04377 D3 -2.95571 -0.00210 -0.02887 -0.09941 -0.12839 -3.08410 D4 -2.93835 -0.00103 -0.03675 -0.07137 -0.10806 -3.04641 D5 1.20628 -0.00010 -0.04198 -0.05716 -0.09908 1.10720 D6 -0.82848 -0.00028 -0.03545 -0.06918 -0.10466 -0.93313 D7 -0.84462 -0.00190 -0.03065 -0.10147 -0.13206 -0.97668 D8 -2.98318 -0.00097 -0.03588 -0.08726 -0.12307 -3.10625 D9 1.26525 -0.00115 -0.02935 -0.09927 -0.12865 1.13660 D10 1.18174 -0.00156 -0.01991 -0.13380 -0.15357 1.02817 D11 -0.92984 -0.00392 -0.02086 -0.15501 -0.17607 -1.10591 D12 -2.98581 -0.00128 -0.01709 -0.13526 -0.15230 -3.13811 D13 -1.16254 -0.00194 0.02508 -0.19754 -0.17235 -1.33489 D14 3.09906 -0.00033 0.02178 -0.17430 -0.15251 2.94655 D15 1.03587 -0.00149 0.01519 -0.15804 -0.14280 0.89306 D16 0.97247 -0.00326 0.02929 -0.21380 -0.18447 0.78800 D17 -1.04912 -0.00166 0.02599 -0.19057 -0.16462 -1.21374 D18 -3.11231 -0.00282 0.01940 -0.17431 -0.15492 3.01596 D19 3.01786 -0.00235 0.02077 -0.18960 -0.16884 2.84902 D20 0.99626 -0.00074 0.01747 -0.16636 -0.14899 0.84727 D21 -1.06693 -0.00191 0.01088 -0.15010 -0.13929 -1.20622 D22 1.79594 -0.00126 -0.02675 -0.05794 -0.08456 1.71138 D23 -0.38292 -0.00111 -0.04260 -0.04470 -0.08736 -0.47028 D24 -2.44427 -0.00175 -0.03198 -0.06304 -0.09509 -2.53936 D25 1.03506 -0.00465 -0.09394 -0.07402 -0.16762 0.86744 D26 3.07346 -0.00059 -0.08971 -0.06686 -0.15663 2.91683 D27 -1.14929 -0.00295 -0.09135 -0.08940 -0.18104 -1.33033 Item Value Threshold Converged? Maximum Force 0.007482 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.567810 0.001800 NO RMS Displacement 0.161255 0.001200 NO Predicted change in Energy=-5.316518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079630 -0.010736 -0.026276 2 6 0 0.031724 -0.068052 1.507938 3 6 0 1.472406 -0.028794 2.035112 4 8 0 2.127450 -1.290299 1.872141 5 1 0 2.001874 -1.591852 0.947540 6 1 0 1.448684 0.127797 3.120036 7 1 0 2.023259 0.817451 1.593383 8 8 0 -0.606324 -1.270103 1.966551 9 1 0 0.110444 -1.927773 2.103450 10 1 0 -0.521950 0.792728 1.913535 11 8 0 0.550069 -1.140057 -0.655354 12 1 0 0.106484 -1.942777 -0.310238 13 1 0 -1.140045 0.054989 -0.309415 14 1 0 0.426367 0.875108 -0.426694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539318 0.000000 3 C 2.580400 1.534607 0.000000 4 O 3.180011 2.453283 1.430747 0.000000 5 H 2.789427 2.552939 1.976435 0.980606 0.000000 6 H 3.500602 2.155224 1.096422 2.007228 2.825411 7 H 2.780527 2.181198 1.102132 2.128656 2.494456 8 O 2.415527 1.436091 2.422121 2.735479 2.818617 9 H 2.871740 1.954327 2.337891 2.127955 2.241981 10 H 2.145709 1.100912 2.160356 3.370466 3.604033 11 O 1.437924 2.469354 3.053558 2.983108 2.209327 12 H 1.961646 2.612651 3.321105 3.045128 2.301664 13 H 1.099531 2.165862 3.511230 4.152772 3.763466 14 H 1.095942 2.188172 2.823425 3.587104 3.233672 6 7 8 9 10 6 H 0.000000 7 H 1.770996 0.000000 8 O 2.740020 3.378142 0.000000 9 H 2.655128 3.384566 0.982359 0.000000 10 H 2.404408 2.565384 2.065236 2.799485 0.000000 11 O 4.082711 3.325499 2.868544 2.902544 3.388816 12 H 4.225583 3.862209 2.478781 2.413737 3.580933 13 H 4.297436 3.769414 2.687145 3.364073 2.422356 14 H 3.766019 2.575675 3.375797 3.789140 2.526413 11 12 13 14 11 O 0.000000 12 H 0.979914 0.000000 13 H 2.098641 2.354762 0.000000 14 H 2.031866 2.838373 1.772003 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339013 0.064792 0.594411 2 6 0 -0.006149 0.796867 0.439153 3 6 0 -1.234432 -0.080526 0.715775 4 8 0 -1.509631 -0.961232 -0.377687 5 1 0 -0.680883 -1.423879 -0.624106 6 1 0 -2.121328 0.561020 0.778833 7 1 0 -1.132107 -0.595157 1.684991 8 8 0 -0.089574 1.318548 -0.896230 9 1 0 -0.624046 0.674741 -1.410896 10 1 0 -0.005844 1.644752 1.141362 11 8 0 1.472600 -1.021655 -0.338012 12 1 0 1.394017 -0.637907 -1.236229 13 1 0 2.159393 0.787080 0.475062 14 1 0 1.433050 -0.382741 1.590382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3868585 3.0174876 2.5181522 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.0128237625 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 4.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999218 0.021246 -0.033151 -0.003632 Ang= 4.53 deg. 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 canonical form, NReq=17015487. 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) = -344.768980549 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002315706 -0.002772355 0.000997394 2 6 -0.001766218 -0.005835353 -0.003396273 3 6 -0.000980768 -0.002111626 0.003662205 4 8 -0.003387952 -0.003046807 -0.004967354 5 1 0.002779506 0.010109959 0.001532210 6 1 0.000214682 0.000690872 -0.001058720 7 1 0.001549761 -0.003685509 -0.002412762 8 8 0.002399998 -0.001230230 -0.001750642 9 1 -0.002351610 0.008630347 0.001877952 10 1 0.000296264 -0.002350658 0.000870898 11 8 -0.000287086 -0.004242862 0.006225665 12 1 -0.001705069 0.008251204 -0.002405979 13 1 0.000218788 -0.001697886 0.000155759 14 1 0.000703999 -0.000709093 0.000669646 ------------------------------------------------------------------- Cartesian Forces: Max 0.010109959 RMS 0.003453864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012215075 RMS 0.003801165 Search for a local minimum. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 4.93D-04 DEPred=-5.32D-03 R=-9.27D-02 Trust test=-9.27D-02 RLast= 7.44D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00275 0.00367 0.00370 0.02242 Eigenvalues --- 0.04094 0.04688 0.04799 0.05170 0.05694 Eigenvalues --- 0.05937 0.07326 0.11210 0.11485 0.13781 Eigenvalues --- 0.14345 0.15950 0.16128 0.17104 0.17595 Eigenvalues --- 0.20286 0.22097 0.26844 0.28663 0.31999 Eigenvalues --- 0.32312 0.32370 0.34706 0.34798 0.34811 Eigenvalues --- 0.34814 0.34820 0.38623 0.39833 0.39878 Eigenvalues --- 0.55199 RFO step: Lambda=-1.98992215D-03 EMin= 2.57821372D-03 Quartic linear search produced a step of -0.52436. Iteration 1 RMS(Cart)= 0.07524709 RMS(Int)= 0.00560707 Iteration 2 RMS(Cart)= 0.00549154 RMS(Int)= 0.00012155 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00012102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90889 -0.00576 -0.01353 0.00741 -0.00612 2.90277 R2 2.71728 -0.00569 0.00117 -0.01560 -0.01443 2.70285 R3 2.07781 -0.00035 -0.00160 0.00081 -0.00079 2.07702 R4 2.07103 -0.00049 -0.00074 -0.00053 -0.00127 2.06976 R5 2.89999 -0.00090 -0.01058 0.01109 0.00051 2.90050 R6 2.71382 -0.00618 0.00352 -0.02049 -0.01698 2.69684 R7 2.08042 -0.00167 -0.00197 -0.00072 -0.00269 2.07773 R8 2.70372 -0.00612 0.00218 -0.01869 -0.01651 2.68721 R9 2.07194 -0.00095 -0.00124 -0.00062 -0.00186 2.07008 R10 2.08273 -0.00109 -0.00049 -0.00177 -0.00226 2.08047 R11 1.85308 -0.00491 0.00056 -0.01401 -0.01345 1.83963 R12 1.85639 -0.00723 -0.00338 -0.01316 -0.01654 1.83985 R13 1.85177 -0.00683 -0.00235 -0.01427 -0.01662 1.83515 A1 1.95532 -0.00471 -0.01611 0.01198 -0.00407 1.95125 A2 1.90567 0.00228 0.00025 0.00616 0.00651 1.91218 A3 1.93998 -0.00034 0.00381 -0.00669 -0.00290 1.93707 A4 1.93546 -0.00028 -0.00157 -0.00973 -0.01116 1.92430 A5 1.84709 0.00279 0.00628 -0.00250 0.00376 1.85085 A6 1.87850 0.00042 0.00812 -0.00016 0.00799 1.88649 A7 1.99253 -0.00568 -0.00637 -0.00580 -0.01218 1.98035 A8 1.89369 0.00225 0.00638 -0.00765 -0.00137 1.89233 A9 1.87727 0.00299 0.00540 0.01080 0.01623 1.89350 A10 1.90584 0.00151 0.00338 -0.00647 -0.00318 1.90266 A11 1.90242 0.00133 -0.00121 0.00622 0.00505 1.90747 A12 1.88952 -0.00233 -0.00783 0.00358 -0.00423 1.88529 A13 1.94779 -0.00273 -0.01051 0.00408 -0.00680 1.94099 A14 1.89997 -0.00064 -0.00897 0.02756 0.01839 1.91836 A15 1.92962 0.00343 0.00655 -0.01019 -0.00415 1.92547 A16 1.82197 0.00476 0.01777 0.00681 0.02459 1.84657 A17 1.98506 -0.00481 -0.00948 -0.03132 -0.04111 1.94395 A18 1.87313 0.00028 0.00555 0.00734 0.01298 1.88610 A19 1.89643 -0.01222 -0.01251 -0.03629 -0.04880 1.84763 A20 1.85532 -0.00687 -0.00624 -0.02717 -0.03342 1.82191 A21 1.86612 -0.00810 -0.01462 -0.01887 -0.03349 1.83262 D1 1.08580 0.00142 0.06911 -0.06596 0.00321 1.08901 D2 -1.04377 0.00164 0.06440 -0.04806 0.01635 -1.02742 D3 -3.08410 0.00161 0.06732 -0.05405 0.01331 -3.07079 D4 -3.04641 -0.00052 0.05666 -0.06583 -0.00917 -3.05558 D5 1.10720 -0.00030 0.05195 -0.04793 0.00398 1.11117 D6 -0.93313 -0.00034 0.05488 -0.05392 0.00094 -0.93220 D7 -0.97668 0.00122 0.06924 -0.06621 0.00305 -0.97363 D8 -3.10625 0.00144 0.06453 -0.04831 0.01619 -3.09006 D9 1.13660 0.00141 0.06746 -0.05430 0.01315 1.14976 D10 1.02817 0.00220 0.08052 -0.04511 0.03538 1.06355 D11 -1.10591 0.00279 0.09232 -0.05453 0.03780 -1.06811 D12 -3.13811 0.00086 0.07986 -0.04799 0.03190 -3.10621 D13 -1.33489 0.00545 0.09038 -0.00027 0.09003 -1.24486 D14 2.94655 0.00159 0.07997 -0.02714 0.05282 2.99937 D15 0.89306 -0.00035 0.07488 -0.04674 0.02814 0.92120 D16 0.78800 0.00560 0.09673 -0.01894 0.07776 0.86577 D17 -1.21374 0.00173 0.08632 -0.04581 0.04056 -1.17318 D18 3.01596 -0.00021 0.08123 -0.06540 0.01587 3.03183 D19 2.84902 0.00442 0.08853 -0.01475 0.07374 2.92276 D20 0.84727 0.00056 0.07813 -0.04162 0.03653 0.88380 D21 -1.20622 -0.00138 0.07304 -0.06122 0.01185 -1.19437 D22 1.71138 -0.00020 0.04434 0.06490 0.10920 1.82057 D23 -0.47028 0.00439 0.04581 0.08138 0.12721 -0.34306 D24 -2.53936 0.00328 0.04986 0.07550 0.12538 -2.41398 D25 0.86744 0.00320 0.08789 0.05154 0.13958 1.00702 D26 2.91683 0.00385 0.08213 0.09013 0.17253 3.08936 D27 -1.33033 0.00469 0.09493 0.08729 0.18180 -1.14853 Item Value Threshold Converged? Maximum Force 0.012215 0.000450 NO RMS Force 0.003801 0.000300 NO Maximum Displacement 0.324145 0.001800 NO RMS Displacement 0.074358 0.001200 NO Predicted change in Energy=-3.024871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058799 -0.032848 -0.025850 2 6 0 0.017200 -0.074459 1.507782 3 6 0 1.453321 -0.058450 2.049213 4 8 0 2.111556 -1.293715 1.798277 5 1 0 2.080973 -1.420321 0.833541 6 1 0 1.440137 0.056608 3.138514 7 1 0 2.013124 0.788425 1.623205 8 8 0 -0.636924 -1.259565 1.959756 9 1 0 0.090236 -1.858499 2.205567 10 1 0 -0.531393 0.790414 1.907676 11 8 0 0.554997 -1.180327 -0.619371 12 1 0 0.048109 -1.937976 -0.284545 13 1 0 -1.109290 0.042168 -0.340317 14 1 0 0.477565 0.836175 -0.421739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536078 0.000000 3 C 2.567693 1.534877 0.000000 4 O 3.102847 2.440757 1.422013 0.000000 5 H 2.691144 2.554429 1.930415 0.973489 0.000000 6 H 3.502571 2.168228 1.095440 2.017526 2.811564 7 H 2.772496 2.177522 1.100936 2.091804 2.346643 8 O 2.404516 1.427107 2.412426 2.753431 2.946382 9 H 2.886942 1.917038 2.263321 2.137896 2.457131 10 H 2.153980 1.099489 2.163260 3.367601 3.586862 11 O 1.430288 2.457021 3.030996 2.877630 2.120649 12 H 1.925582 2.585747 3.309632 3.001838 2.377103 13 H 1.099113 2.167499 3.505275 4.090479 3.700621 14 H 1.095269 2.182714 2.803223 3.483508 3.039477 6 7 8 9 10 6 H 0.000000 7 H 1.777648 0.000000 8 O 2.726896 3.366048 0.000000 9 H 2.521955 3.323079 0.973604 0.000000 10 H 2.437286 2.560370 2.053354 2.737134 0.000000 11 O 4.054033 3.321335 2.842332 2.942141 3.383790 12 H 4.199219 3.864460 2.442622 2.491736 3.547642 13 H 4.313009 3.763215 2.684768 3.396016 2.438711 14 H 3.769571 2.557736 3.362400 3.783388 2.538950 11 12 13 14 11 O 0.000000 12 H 0.971121 0.000000 13 H 2.083799 2.294266 0.000000 14 H 2.027643 2.810546 1.776284 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308481 0.039924 0.610912 2 6 0 -0.015954 0.801219 0.450178 3 6 0 -1.255886 -0.076066 0.671056 4 8 0 -1.437132 -0.990401 -0.402844 5 1 0 -0.617136 -1.513087 -0.448528 6 1 0 -2.156257 0.547688 0.686904 7 1 0 -1.186457 -0.599968 1.636855 8 8 0 -0.063523 1.350530 -0.866116 9 1 0 -0.682346 0.772921 -1.347086 10 1 0 -0.028305 1.634665 1.167179 11 8 0 1.440053 -1.006759 -0.354938 12 1 0 1.419960 -0.558199 -1.216021 13 1 0 2.149383 0.742734 0.527300 14 1 0 1.366131 -0.444180 1.591695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585906 3.1393730 2.5585831 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7871495286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.91D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999585 0.012820 -0.025077 -0.006016 Ang= 3.30 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999928 -0.008526 0.008234 -0.002036 Ang= -1.38 deg. Keep R1 ints in memory in canonical form, NReq=17015487. 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) = -344.772238485 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001160660 0.002232373 0.000129315 2 6 -0.001617396 -0.000482552 -0.000928638 3 6 0.001464895 0.004083654 -0.000828141 4 8 -0.000927511 -0.002506760 0.001893132 5 1 -0.000796152 -0.000528801 -0.002857554 6 1 -0.000420509 0.000451099 -0.000483304 7 1 -0.000299793 0.000551005 0.000316678 8 8 -0.000427585 -0.001308567 -0.000109032 9 1 0.000597785 -0.002128727 0.000224282 10 1 0.000665169 0.000440219 -0.000315059 11 8 0.002123188 0.000087874 0.001476020 12 1 -0.001190099 -0.001350759 0.000622682 13 1 -0.000197147 0.000052742 0.000635075 14 1 -0.000135505 0.000407199 0.000224544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083654 RMS 0.001282348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005547075 RMS 0.001548859 Search for a local minimum. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -2.76D-03 DEPred=-3.02D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.2426D-01 1.6134D+00 Trust test= 9.14D-01 RLast= 5.38D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00301 0.00370 0.00430 0.02093 Eigenvalues --- 0.04156 0.04652 0.05136 0.05285 0.05660 Eigenvalues --- 0.05788 0.07290 0.11236 0.11502 0.13527 Eigenvalues --- 0.14235 0.15996 0.16113 0.16815 0.17138 Eigenvalues --- 0.20372 0.22046 0.26586 0.28607 0.32070 Eigenvalues --- 0.32316 0.32751 0.34691 0.34798 0.34812 Eigenvalues --- 0.34813 0.34820 0.39668 0.39851 0.39934 Eigenvalues --- 0.62232 RFO step: Lambda=-6.87489781D-04 EMin= 2.44781190D-03 Quartic linear search produced a step of -0.05803. Iteration 1 RMS(Cart)= 0.05199164 RMS(Int)= 0.00118457 Iteration 2 RMS(Cart)= 0.00168627 RMS(Int)= 0.00002478 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90277 -0.00313 -0.00114 -0.00904 -0.01019 2.89258 R2 2.70285 0.00054 0.00097 -0.00558 -0.00461 2.69824 R3 2.07702 0.00001 -0.00013 0.00041 0.00028 2.07730 R4 2.06976 0.00018 -0.00001 0.00036 0.00035 2.07011 R5 2.90050 -0.00159 -0.00120 -0.00321 -0.00441 2.89608 R6 2.69684 0.00281 0.00137 -0.00072 0.00065 2.69749 R7 2.07773 -0.00010 -0.00006 -0.00041 -0.00048 2.07726 R8 2.68721 0.00201 0.00120 -0.00230 -0.00110 2.68612 R9 2.07008 -0.00043 -0.00003 -0.00125 -0.00128 2.06880 R10 2.08047 0.00015 0.00008 -0.00008 -0.00000 2.08046 R11 1.83963 0.00292 0.00084 0.00030 0.00114 1.84077 R12 1.83985 0.00181 0.00059 -0.00206 -0.00148 1.83837 R13 1.83515 0.00189 0.00070 -0.00233 -0.00163 1.83353 A1 1.95125 -0.00459 -0.00155 -0.01724 -0.01880 1.93245 A2 1.91218 0.00050 -0.00035 0.00074 0.00035 1.91253 A3 1.93707 0.00080 0.00059 0.00331 0.00392 1.94100 A4 1.92430 0.00193 0.00047 0.00266 0.00308 1.92738 A5 1.85085 0.00177 0.00048 0.00825 0.00873 1.85958 A6 1.88649 -0.00023 0.00044 0.00312 0.00354 1.89003 A7 1.98035 -0.00349 0.00000 -0.02170 -0.02170 1.95865 A8 1.89233 0.00065 0.00079 -0.00018 0.00053 1.89286 A9 1.89350 0.00105 -0.00034 0.00757 0.00721 1.90072 A10 1.90266 0.00104 0.00056 0.00194 0.00241 1.90507 A11 1.90747 0.00080 -0.00043 0.00423 0.00381 1.91127 A12 1.88529 0.00009 -0.00062 0.00954 0.00888 1.89417 A13 1.94099 -0.00555 -0.00077 -0.02292 -0.02368 1.91732 A14 1.91836 0.00084 -0.00206 0.00803 0.00598 1.92434 A15 1.92547 0.00105 0.00097 0.00308 0.00402 1.92949 A16 1.84657 0.00182 0.00054 0.00595 0.00652 1.85309 A17 1.94395 0.00258 0.00134 0.00521 0.00652 1.95047 A18 1.88610 -0.00059 -0.00014 0.00158 0.00140 1.88750 A19 1.84763 -0.00039 0.00145 -0.01716 -0.01571 1.83192 A20 1.82191 0.00212 0.00125 -0.00081 0.00044 1.82235 A21 1.83262 -0.00033 0.00033 -0.01147 -0.01115 1.82148 D1 1.08901 -0.00002 0.00746 0.04806 0.05554 1.14455 D2 -1.02742 0.00048 0.00618 0.05990 0.06606 -0.96137 D3 -3.07079 -0.00056 0.00668 0.04455 0.05120 -3.01959 D4 -3.05558 -0.00032 0.00680 0.04030 0.04714 -3.00844 D5 1.11117 0.00017 0.00552 0.05214 0.05766 1.16883 D6 -0.93220 -0.00086 0.00602 0.03678 0.04280 -0.88940 D7 -0.97363 0.00021 0.00749 0.04670 0.05421 -0.91942 D8 -3.09006 0.00071 0.00620 0.05854 0.06473 -3.02533 D9 1.14976 -0.00033 0.00670 0.04318 0.04987 1.19963 D10 1.06355 -0.00011 0.00686 0.03533 0.04221 1.10576 D11 -1.06811 0.00105 0.00802 0.04436 0.05239 -1.01571 D12 -3.10621 -0.00065 0.00699 0.03472 0.04167 -3.06454 D13 -1.24486 -0.00035 0.00478 -0.08637 -0.08162 -1.32648 D14 2.99937 0.00023 0.00578 -0.08484 -0.07905 2.92033 D15 0.92120 -0.00022 0.00665 -0.09372 -0.08708 0.83412 D16 0.86577 -0.00109 0.00619 -0.09958 -0.09340 0.77237 D17 -1.17318 -0.00051 0.00720 -0.09806 -0.09083 -1.26401 D18 3.03183 -0.00096 0.00807 -0.10694 -0.09886 2.93297 D19 2.92276 0.00008 0.00552 -0.08453 -0.07903 2.84373 D20 0.88380 0.00066 0.00653 -0.08300 -0.07646 0.80734 D21 -1.19437 0.00021 0.00740 -0.09188 -0.08449 -1.27886 D22 1.82057 -0.00196 -0.00143 -0.03767 -0.03913 1.78144 D23 -0.34306 0.00127 -0.00231 -0.01203 -0.01430 -0.35736 D24 -2.41398 -0.00032 -0.00176 -0.02362 -0.02538 -2.43936 D25 1.00702 -0.00037 0.00163 -0.00004 0.00159 1.00860 D26 3.08936 -0.00127 -0.00092 0.00078 -0.00016 3.08920 D27 -1.14853 0.00043 -0.00004 0.00885 0.00883 -1.13970 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.158517 0.001800 NO RMS Displacement 0.052095 0.001200 NO Predicted change in Energy=-3.886534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044612 -0.021175 -0.015537 2 6 0 0.013052 -0.087914 1.512608 3 6 0 1.450620 -0.036144 2.041192 4 8 0 2.082566 -1.294229 1.845404 5 1 0 2.029105 -1.455953 0.886318 6 1 0 1.451070 0.140492 3.121611 7 1 0 2.010158 0.780806 1.559979 8 8 0 -0.597616 -1.307052 1.934985 9 1 0 0.150406 -1.892439 2.145149 10 1 0 -0.561162 0.752507 1.927689 11 8 0 0.551412 -1.182200 -0.594776 12 1 0 -0.009625 -1.915267 -0.296018 13 1 0 -1.090104 0.076304 -0.340828 14 1 0 0.515542 0.839895 -0.396066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530688 0.000000 3 C 2.542849 1.532542 0.000000 4 O 3.099783 2.418437 1.421431 0.000000 5 H 2.678103 2.515599 1.919436 0.974094 0.000000 6 H 3.479209 2.170012 1.094762 2.021365 2.807008 7 H 2.710628 2.178382 1.100934 2.095825 2.336080 8 O 2.400797 1.427451 2.412832 2.681709 2.832232 9 H 2.864999 1.917103 2.268743 2.044736 2.303190 10 H 2.154422 1.099237 2.163821 3.344428 3.559668 11 O 1.427846 2.434823 3.011702 2.882961 2.110014 12 H 1.915066 2.571160 3.335561 3.057554 2.401105 13 H 1.099259 2.163133 3.484530 4.089475 3.685534 14 H 1.095453 2.180908 2.753551 3.469040 3.034189 6 7 8 9 10 6 H 0.000000 7 H 1.777998 0.000000 8 O 2.774992 3.361587 0.000000 9 H 2.603461 3.308676 0.972822 0.000000 10 H 2.418489 2.597633 2.059895 2.747610 0.000000 11 O 4.046039 3.259494 2.781285 2.858747 3.368048 12 H 4.247347 3.846174 2.386008 2.446513 3.516545 13 H 4.295366 3.704188 2.708421 3.405128 2.425531 14 H 3.706538 2.462413 3.358913 3.749233 2.562570 11 12 13 14 11 O 0.000000 12 H 0.970260 0.000000 13 H 2.083962 2.266230 0.000000 14 H 2.032153 2.806551 1.778826 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300312 0.029170 0.627698 2 6 0 -0.011219 0.798094 0.449801 3 6 0 -1.238986 -0.084571 0.699145 4 8 0 -1.452984 -0.940028 -0.415694 5 1 0 -0.625549 -1.445864 -0.507012 6 1 0 -2.138519 0.533251 0.786557 7 1 0 -1.122066 -0.654157 1.634002 8 8 0 -0.061114 1.303814 -0.884131 9 1 0 -0.661199 0.696856 -1.350911 10 1 0 -0.022831 1.648365 1.146383 11 8 0 1.429187 -0.986885 -0.367173 12 1 0 1.467833 -0.499574 -1.205290 13 1 0 2.147183 0.727984 0.574424 14 1 0 1.333790 -0.478230 1.597977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654181 3.1204802 2.6280444 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1377157008 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.82D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.001886 -0.001149 0.002226 Ang= -0.36 deg. 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 canonical form, NReq=17015487. 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) = -344.772218037 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001656983 0.002349028 -0.000851305 2 6 -0.002140769 0.001274576 0.000347403 3 6 0.000499217 0.002339445 0.002743463 4 8 0.001983832 -0.002123793 0.000487317 5 1 0.000766172 -0.001476378 -0.003191144 6 1 0.000260824 -0.000184589 -0.000052319 7 1 -0.000146539 -0.000015921 0.000503812 8 8 -0.003901705 0.002339254 -0.000643275 9 1 0.002810358 -0.001770791 0.001527183 10 1 -0.000030659 -0.000255810 -0.000090523 11 8 0.002589297 0.000025698 -0.001380015 12 1 -0.000665887 -0.002637213 0.001049108 13 1 0.000021985 0.000054702 -0.000492071 14 1 -0.000389144 0.000081790 0.000042365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901705 RMS 0.001563293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004781111 RMS 0.001299069 Search for a local minimum. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 2.04D-05 DEPred=-3.89D-04 R=-5.26D-02 Trust test=-5.26D-02 RLast= 3.23D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00336 0.00370 0.00862 0.02115 Eigenvalues --- 0.04317 0.04713 0.05305 0.05417 0.05787 Eigenvalues --- 0.05802 0.07128 0.11108 0.11440 0.13349 Eigenvalues --- 0.14160 0.15981 0.16285 0.16508 0.16835 Eigenvalues --- 0.20461 0.22323 0.26510 0.28490 0.31622 Eigenvalues --- 0.32300 0.33623 0.34674 0.34792 0.34809 Eigenvalues --- 0.34815 0.34844 0.38003 0.39812 0.39902 Eigenvalues --- 0.50367 RFO step: Lambda=-2.48160505D-04 EMin= 2.91316578D-03 Quartic linear search produced a step of -0.50231. Iteration 1 RMS(Cart)= 0.03178981 RMS(Int)= 0.00044649 Iteration 2 RMS(Cart)= 0.00051586 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89258 0.00163 0.00512 -0.00018 0.00494 2.89752 R2 2.69824 0.00306 0.00232 0.00594 0.00826 2.70649 R3 2.07730 0.00013 -0.00014 0.00013 -0.00001 2.07729 R4 2.07011 -0.00015 -0.00017 -0.00008 -0.00026 2.06985 R5 2.89608 0.00327 0.00222 0.00732 0.00953 2.90562 R6 2.69749 0.00024 -0.00033 0.00506 0.00473 2.70223 R7 2.07726 -0.00021 0.00024 -0.00068 -0.00044 2.07682 R8 2.68612 0.00478 0.00055 0.01019 0.01075 2.69686 R9 2.06880 -0.00008 0.00064 -0.00110 -0.00046 2.06834 R10 2.08046 -0.00031 0.00000 -0.00041 -0.00041 2.08006 R11 1.84077 0.00334 -0.00057 0.00929 0.00872 1.84949 R12 1.83837 0.00356 0.00074 0.00785 0.00859 1.84696 R13 1.83353 0.00270 0.00082 0.00693 0.00775 1.84127 A1 1.93245 -0.00183 0.00944 -0.00930 0.00015 1.93260 A2 1.91253 0.00074 -0.00018 0.00143 0.00127 1.91380 A3 1.94100 0.00049 -0.00197 0.00209 0.00010 1.94110 A4 1.92738 0.00081 -0.00154 -0.00108 -0.00259 1.92478 A5 1.85958 0.00025 -0.00439 0.00600 0.00161 1.86119 A6 1.89003 -0.00043 -0.00178 0.00115 -0.00061 1.88941 A7 1.95865 -0.00117 0.01090 -0.00658 0.00434 1.96298 A8 1.89286 0.00051 -0.00027 -0.00135 -0.00158 1.89128 A9 1.90072 0.00048 -0.00362 0.00241 -0.00121 1.89951 A10 1.90507 0.00015 -0.00121 0.00142 0.00025 1.90533 A11 1.91127 0.00082 -0.00191 0.00104 -0.00087 1.91040 A12 1.89417 -0.00079 -0.00446 0.00335 -0.00110 1.89307 A13 1.91732 0.00070 0.01189 -0.00568 0.00621 1.92352 A14 1.92434 0.00006 -0.00300 0.00073 -0.00227 1.92207 A15 1.92949 -0.00006 -0.00202 0.00196 -0.00006 1.92943 A16 1.85309 0.00021 -0.00328 0.00012 -0.00316 1.84993 A17 1.95047 -0.00078 -0.00327 0.00520 0.00193 1.95240 A18 1.88750 -0.00013 -0.00070 -0.00235 -0.00303 1.88447 A19 1.83192 0.00233 0.00789 -0.00083 0.00707 1.83898 A20 1.82235 -0.00023 -0.00022 0.00361 0.00339 1.82574 A21 1.82148 0.00146 0.00560 -0.00084 0.00476 1.82624 D1 1.14455 -0.00097 -0.02790 -0.00743 -0.03533 1.10922 D2 -0.96137 -0.00077 -0.03318 -0.00415 -0.03732 -0.99868 D3 -3.01959 -0.00037 -0.02572 -0.00874 -0.03444 -3.05403 D4 -3.00844 -0.00067 -0.02368 -0.01394 -0.03764 -3.04608 D5 1.16883 -0.00046 -0.02896 -0.01066 -0.03962 1.12921 D6 -0.88940 -0.00007 -0.02150 -0.01525 -0.03675 -0.92614 D7 -0.91942 -0.00042 -0.02723 -0.01027 -0.03751 -0.95693 D8 -3.02533 -0.00021 -0.03251 -0.00699 -0.03950 -3.06483 D9 1.19963 0.00018 -0.02505 -0.01157 -0.03662 1.16301 D10 1.10576 -0.00026 -0.02120 -0.01521 -0.03643 1.06934 D11 -1.01571 -0.00051 -0.02632 -0.01006 -0.03639 -1.05210 D12 -3.06454 -0.00057 -0.02093 -0.01430 -0.03521 -3.09975 D13 -1.32648 0.00113 0.04100 0.00118 0.04218 -1.28430 D14 2.92033 0.00043 0.03971 0.00398 0.04369 2.96401 D15 0.83412 0.00059 0.04374 0.00518 0.04893 0.88305 D16 0.77237 0.00112 0.04692 -0.00377 0.04315 0.81551 D17 -1.26401 0.00042 0.04562 -0.00097 0.04465 -1.21936 D18 2.93297 0.00058 0.04966 0.00024 0.04989 2.98286 D19 2.84373 0.00073 0.03970 0.00175 0.04145 2.88518 D20 0.80734 0.00003 0.03841 0.00455 0.04296 0.85030 D21 -1.27886 0.00019 0.04244 0.00576 0.04820 -1.23066 D22 1.78144 0.00002 0.01966 0.00395 0.02362 1.80506 D23 -0.35736 0.00104 0.00718 0.01198 0.01914 -0.33822 D24 -2.43936 0.00043 0.01275 0.00794 0.02069 -2.41867 D25 1.00860 0.00001 -0.00080 -0.00184 -0.00263 1.00597 D26 3.08920 0.00057 0.00008 -0.00394 -0.00384 3.08536 D27 -1.13970 0.00012 -0.00443 -0.00390 -0.00835 -1.14806 Item Value Threshold Converged? Maximum Force 0.004781 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.094298 0.001800 NO RMS Displacement 0.031814 0.001200 NO Predicted change in Energy=-3.254129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050829 -0.021671 -0.020637 2 6 0 0.010552 -0.077273 1.510427 3 6 0 1.452902 -0.046433 2.042261 4 8 0 2.091104 -1.301508 1.809557 5 1 0 2.040912 -1.442597 0.842374 6 1 0 1.451152 0.094331 3.127688 7 1 0 2.012758 0.787751 1.592504 8 8 0 -0.623711 -1.283596 1.943174 9 1 0 0.114422 -1.879495 2.178371 10 1 0 -0.548662 0.775985 1.919137 11 8 0 0.566860 -1.179107 -0.595128 12 1 0 0.040276 -1.929095 -0.264062 13 1 0 -1.098144 0.052507 -0.346194 14 1 0 0.491220 0.847831 -0.407764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533302 0.000000 3 C 2.552913 1.537586 0.000000 4 O 3.094426 2.432474 1.427118 0.000000 5 H 2.671928 2.536290 1.932552 0.978708 0.000000 6 H 3.490180 2.172627 1.094519 2.023704 2.816492 7 H 2.741492 2.182620 1.100719 2.101964 2.353283 8 O 2.403581 1.429957 2.419238 2.718160 2.887431 9 H 2.883480 1.924823 2.273802 2.092216 2.384771 10 H 2.155647 1.099005 2.167439 3.361004 3.575950 11 O 1.432215 2.440672 3.003971 2.849704 2.075733 12 H 1.925051 2.564945 3.295308 2.983230 2.337398 13 H 1.099254 2.166355 3.496047 4.080677 3.674467 14 H 1.095316 2.183190 2.779778 3.477902 3.034873 6 7 8 9 10 6 H 0.000000 7 H 1.775675 0.000000 8 O 2.758045 3.371115 0.000000 9 H 2.565939 3.325827 0.977370 0.000000 10 H 2.434030 2.582189 2.061088 2.749265 0.000000 11 O 4.032738 3.277939 2.805593 2.896125 3.374656 12 H 4.193900 3.836506 2.393624 2.444062 3.525715 13 H 4.309121 3.738562 2.692855 3.402408 2.440713 14 H 3.740141 2.513914 3.363475 3.777351 2.549703 11 12 13 14 11 O 0.000000 12 H 0.974359 0.000000 13 H 2.085924 2.286808 0.000000 14 H 2.036984 2.816969 1.778316 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305817 0.031525 0.619110 2 6 0 -0.006584 0.806161 0.450116 3 6 0 -1.243882 -0.074223 0.691340 4 8 0 -1.438471 -0.963035 -0.408121 5 1 0 -0.608332 -1.476941 -0.476229 6 1 0 -2.144033 0.546506 0.740289 7 1 0 -1.152592 -0.615923 1.645179 8 8 0 -0.053682 1.327732 -0.880493 9 1 0 -0.674103 0.739428 -1.354020 10 1 0 -0.014170 1.649334 1.154967 11 8 0 1.410471 -1.008275 -0.360228 12 1 0 1.402326 -0.542289 -1.215896 13 1 0 2.156537 0.722425 0.533720 14 1 0 1.355727 -0.454690 1.599326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849467 3.1556019 2.6084895 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.4727508865 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000544 -0.001702 0.003813 Ang= 0.48 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002433 -0.000546 0.001578 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=17015487. 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) = -344.772531493 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000487621 -0.000070042 0.000284957 2 6 0.000003042 -0.000293222 0.000152505 3 6 -0.000118214 -0.000355771 -0.000005937 4 8 -0.000380238 0.000289675 -0.001396297 5 1 -0.000093129 0.000223806 0.001072944 6 1 -0.000095681 -0.000141629 0.000087221 7 1 -0.000058378 -0.000247925 -0.000137545 8 8 0.001053709 -0.000103457 0.000112051 9 1 -0.000575731 0.000943886 -0.000224783 10 1 -0.000035699 -0.000116543 0.000125195 11 8 0.000220226 -0.000817637 0.000283915 12 1 0.000373735 0.000917563 -0.000291853 13 1 0.000086003 0.000087068 0.000015042 14 1 0.000107976 -0.000315772 -0.000077415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396297 RMS 0.000450302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088398 RMS 0.000389935 Search for a local minimum. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 8 DE= -2.93D-04 DEPred=-3.25D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.5676D-01 4.3150D-01 Trust test= 9.00D-01 RLast= 1.44D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00339 0.00373 0.00850 0.02115 Eigenvalues --- 0.04125 0.04583 0.05268 0.05481 0.05728 Eigenvalues --- 0.05792 0.07167 0.11175 0.11434 0.13298 Eigenvalues --- 0.14155 0.15978 0.16039 0.16489 0.16928 Eigenvalues --- 0.20507 0.22287 0.25379 0.28576 0.31912 Eigenvalues --- 0.32468 0.33830 0.34674 0.34796 0.34809 Eigenvalues --- 0.34822 0.34840 0.39803 0.39869 0.44867 Eigenvalues --- 0.47222 RFO step: Lambda=-4.33331644D-05 EMin= 2.97639668D-03 Quartic linear search produced a step of -0.03920. Iteration 1 RMS(Cart)= 0.00919462 RMS(Int)= 0.00007446 Iteration 2 RMS(Cart)= 0.00007038 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89752 -0.00023 0.00021 0.00049 0.00069 2.89821 R2 2.70649 0.00018 -0.00014 0.00136 0.00122 2.70771 R3 2.07729 -0.00008 -0.00001 -0.00012 -0.00013 2.07716 R4 2.06985 -0.00017 -0.00000 -0.00048 -0.00048 2.06936 R5 2.90562 -0.00084 -0.00020 0.00030 0.00010 2.90572 R6 2.70223 -0.00096 -0.00021 -0.00242 -0.00264 2.69959 R7 2.07682 -0.00003 0.00004 -0.00016 -0.00013 2.07669 R8 2.69686 -0.00061 -0.00038 -0.00045 -0.00083 2.69603 R9 2.06834 0.00007 0.00007 -0.00005 0.00002 2.06836 R10 2.08006 -0.00016 0.00002 -0.00052 -0.00051 2.07955 R11 1.84949 -0.00109 -0.00039 -0.00106 -0.00144 1.84805 R12 1.84696 -0.00106 -0.00028 -0.00120 -0.00148 1.84548 R13 1.84127 -0.00101 -0.00024 -0.00129 -0.00153 1.83974 A1 1.93260 -0.00034 0.00073 -0.00099 -0.00026 1.93234 A2 1.91380 0.00015 -0.00006 0.00214 0.00207 1.91587 A3 1.94110 0.00016 -0.00016 -0.00016 -0.00032 1.94078 A4 1.92478 0.00027 -0.00002 0.00045 0.00043 1.92521 A5 1.86119 -0.00019 -0.00041 -0.00181 -0.00221 1.85898 A6 1.88941 -0.00003 -0.00011 0.00030 0.00019 1.88960 A7 1.96298 -0.00068 0.00068 -0.00352 -0.00284 1.96014 A8 1.89128 0.00040 0.00004 -0.00095 -0.00092 1.89035 A9 1.89951 0.00029 -0.00024 0.00381 0.00357 1.90308 A10 1.90533 -0.00021 -0.00010 -0.00350 -0.00361 1.90171 A11 1.91040 0.00036 -0.00012 0.00234 0.00223 1.91263 A12 1.89307 -0.00014 -0.00031 0.00199 0.00169 1.89477 A13 1.92352 -0.00080 0.00068 -0.00323 -0.00255 1.92098 A14 1.92207 0.00018 -0.00015 0.00261 0.00247 1.92454 A15 1.92943 0.00013 -0.00015 -0.00096 -0.00112 1.92831 A16 1.84993 0.00036 -0.00013 0.00124 0.00111 1.85104 A17 1.95240 0.00010 -0.00033 -0.00133 -0.00167 1.95073 A18 1.88447 0.00007 0.00006 0.00197 0.00203 1.88650 A19 1.83898 -0.00024 0.00034 -0.00280 -0.00246 1.83652 A20 1.82574 -0.00065 -0.00015 -0.00359 -0.00374 1.82200 A21 1.82624 -0.00040 0.00025 -0.00285 -0.00260 1.82364 D1 1.10922 -0.00044 -0.00079 -0.00182 -0.00261 1.10661 D2 -0.99868 -0.00002 -0.00113 0.00544 0.00432 -0.99437 D3 -3.05403 -0.00023 -0.00066 0.00149 0.00083 -3.05320 D4 -3.04608 -0.00023 -0.00037 -0.00048 -0.00085 -3.04693 D5 1.12921 0.00019 -0.00071 0.00678 0.00607 1.13528 D6 -0.92614 -0.00003 -0.00024 0.00282 0.00259 -0.92356 D7 -0.95693 -0.00008 -0.00065 0.00118 0.00053 -0.95640 D8 -3.06483 0.00034 -0.00099 0.00844 0.00746 -3.05737 D9 1.16301 0.00013 -0.00052 0.00449 0.00397 1.16698 D10 1.06934 0.00013 -0.00023 0.00983 0.00961 1.07894 D11 -1.05210 -0.00001 -0.00063 0.00750 0.00688 -1.04522 D12 -3.09975 0.00000 -0.00025 0.00794 0.00769 -3.09207 D13 -1.28430 0.00030 0.00155 0.01115 0.01269 -1.27161 D14 2.96401 0.00023 0.00139 0.01000 0.01138 2.97539 D15 0.88305 -0.00005 0.00150 0.00651 0.00800 0.89105 D16 0.81551 0.00021 0.00197 0.00529 0.00726 0.82278 D17 -1.21936 0.00015 0.00181 0.00414 0.00596 -1.21340 D18 2.98286 -0.00013 0.00192 0.00065 0.00258 2.98544 D19 2.88518 0.00014 0.00147 0.00701 0.00848 2.89366 D20 0.85030 0.00007 0.00131 0.00587 0.00718 0.85748 D21 -1.23066 -0.00021 0.00142 0.00237 0.00380 -1.22686 D22 1.80506 -0.00033 0.00061 0.00575 0.00636 1.81142 D23 -0.33822 0.00039 -0.00019 0.01283 0.01263 -0.32559 D24 -2.41867 0.00016 0.00018 0.01086 0.01104 -2.40763 D25 1.00597 -0.00017 0.00004 -0.02541 -0.02537 0.98060 D26 3.08536 -0.00018 0.00016 -0.02330 -0.02314 3.06221 D27 -1.14806 0.00017 -0.00002 -0.02090 -0.02093 -1.16898 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.045181 0.001800 NO RMS Displacement 0.009171 0.001200 NO Predicted change in Energy=-2.227520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047415 -0.023895 -0.019969 2 6 0 0.009239 -0.075989 1.511767 3 6 0 1.451583 -0.046152 2.043829 4 8 0 2.090034 -1.298050 1.797774 5 1 0 2.017003 -1.438287 0.832696 6 1 0 1.452245 0.085626 3.130397 7 1 0 2.009345 0.791062 1.597773 8 8 0 -0.619782 -1.283840 1.943298 9 1 0 0.122156 -1.870427 2.186546 10 1 0 -0.551858 0.775970 1.920426 11 8 0 0.573459 -1.182719 -0.589818 12 1 0 0.040017 -1.929465 -0.264839 13 1 0 -1.092912 0.050436 -0.351062 14 1 0 0.497697 0.843361 -0.407108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533669 0.000000 3 C 2.550834 1.537640 0.000000 4 O 3.081614 2.430008 1.426678 0.000000 5 H 2.643741 2.519545 1.929917 0.977944 0.000000 6 H 3.490814 2.174477 1.094530 2.024158 2.814371 7 H 2.740713 2.181651 1.100450 2.100214 2.356989 8 O 2.401975 1.428562 2.415064 2.713757 2.865297 9 H 2.882212 1.920438 2.261797 2.085978 2.368565 10 H 2.158560 1.098939 2.169076 3.360981 3.561620 11 O 1.432859 2.441281 2.999830 2.830882 2.042714 12 H 1.923228 2.567616 3.296867 2.975840 2.313939 13 H 1.099187 2.168145 3.495610 4.070264 3.645429 14 H 1.095060 2.183089 2.776369 3.461600 3.008542 6 7 8 9 10 6 H 0.000000 7 H 1.776776 0.000000 8 O 2.752805 3.367033 0.000000 9 H 2.546789 3.315367 0.976589 0.000000 10 H 2.440704 2.581491 2.061057 2.743817 0.000000 11 O 4.027525 3.277672 2.801914 2.895654 3.377000 12 H 4.193162 3.840423 2.393332 2.453472 3.527759 13 H 4.312728 3.737711 2.695966 3.406694 2.445158 14 H 3.741559 2.511447 3.361273 3.772628 2.554119 11 12 13 14 11 O 0.000000 12 H 0.973551 0.000000 13 H 2.086737 2.282756 0.000000 14 H 2.035712 2.813944 1.778176 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301889 0.038499 0.620540 2 6 0 -0.011846 0.810924 0.448490 3 6 0 -1.245520 -0.075061 0.688108 4 8 0 -1.421687 -0.974829 -0.404958 5 1 0 -0.578036 -1.464745 -0.472851 6 1 0 -2.151418 0.538144 0.724476 7 1 0 -1.155820 -0.609226 1.646028 8 8 0 -0.060048 1.323157 -0.884207 9 1 0 -0.684853 0.733424 -1.348490 10 1 0 -0.024452 1.657341 1.149265 11 8 0 1.408634 -1.003950 -0.356696 12 1 0 1.409267 -0.537540 -1.211250 13 1 0 2.152972 0.728982 0.536262 14 1 0 1.350008 -0.447571 1.600631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845226 3.1751932 2.6194513 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8041019780 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.86D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.001788 0.000881 -0.002633 Ang= 0.38 deg. 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 canonical form, NReq=17015487. 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) = -344.772538339 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000187982 0.000630878 0.000127744 2 6 0.000534576 -0.000258512 0.000172286 3 6 0.000090652 0.000063737 -0.000542793 4 8 -0.000430750 0.000150483 0.000103873 5 1 0.000361291 -0.000041198 -0.000058684 6 1 -0.000194903 0.000053265 0.000063252 7 1 0.000062962 0.000081120 0.000016332 8 8 0.000022553 -0.000301913 0.000349803 9 1 -0.000390178 -0.000090868 -0.000162034 10 1 -0.000008550 0.000011860 -0.000095394 11 8 -0.000185899 -0.000201960 0.000125990 12 1 0.000192632 0.000002162 -0.000064850 13 1 0.000113037 -0.000043995 0.000059290 14 1 0.000020560 -0.000055057 -0.000094814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630878 RMS 0.000224798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550352 RMS 0.000179439 Search for a local minimum. Step number 9 out of a maximum of 71 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 5 4 7 6 8 9 DE= -6.85D-06 DEPred=-2.23D-05 R= 3.07D-01 Trust test= 3.07D-01 RLast= 5.46D-02 DXMaxT set to 3.57D-01 ITU= 0 1 -1 1 -1 0 1 0 0 Eigenvalues --- 0.00302 0.00339 0.00548 0.00852 0.02170 Eigenvalues --- 0.04356 0.04901 0.05263 0.05529 0.05764 Eigenvalues --- 0.06043 0.07212 0.11143 0.11412 0.13797 Eigenvalues --- 0.14233 0.15932 0.16409 0.16451 0.18121 Eigenvalues --- 0.20401 0.22755 0.23816 0.28624 0.30888 Eigenvalues --- 0.33108 0.34134 0.34730 0.34807 0.34817 Eigenvalues --- 0.34836 0.34944 0.39695 0.40002 0.42164 Eigenvalues --- 0.45255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.29854816D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24814 0.75186 Iteration 1 RMS(Cart)= 0.00566684 RMS(Int)= 0.00005270 Iteration 2 RMS(Cart)= 0.00005229 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89821 -0.00014 -0.00052 0.00005 -0.00047 2.89774 R2 2.70771 0.00014 -0.00092 0.00133 0.00041 2.70812 R3 2.07716 -0.00013 0.00010 -0.00033 -0.00023 2.07693 R4 2.06936 0.00000 0.00036 -0.00043 -0.00007 2.06930 R5 2.90572 -0.00024 -0.00008 -0.00098 -0.00106 2.90466 R6 2.69959 0.00055 0.00198 -0.00148 0.00050 2.70009 R7 2.07669 -0.00002 0.00009 -0.00011 -0.00002 2.07668 R8 2.69603 -0.00013 0.00063 -0.00108 -0.00046 2.69557 R9 2.06836 0.00007 -0.00002 0.00018 0.00017 2.06853 R10 2.07955 0.00009 0.00038 -0.00027 0.00011 2.07966 R11 1.84805 0.00004 0.00109 -0.00150 -0.00042 1.84763 R12 1.84548 -0.00028 0.00111 -0.00197 -0.00086 1.84462 R13 1.83974 -0.00013 0.00115 -0.00177 -0.00062 1.83912 A1 1.93234 -0.00021 0.00020 -0.00111 -0.00091 1.93143 A2 1.91587 -0.00002 -0.00156 0.00166 0.00010 1.91598 A3 1.94078 0.00019 0.00024 0.00071 0.00095 1.94173 A4 1.92521 0.00007 -0.00032 0.00075 0.00043 1.92564 A5 1.85898 -0.00001 0.00167 -0.00247 -0.00081 1.85817 A6 1.88960 -0.00002 -0.00014 0.00039 0.00025 1.88985 A7 1.96014 0.00003 0.00214 -0.00199 0.00015 1.96029 A8 1.89035 -0.00009 0.00069 -0.00010 0.00061 1.89096 A9 1.90308 -0.00005 -0.00269 0.00200 -0.00069 1.90239 A10 1.90171 0.00028 0.00272 -0.00149 0.00123 1.90295 A11 1.91263 -0.00011 -0.00168 0.00117 -0.00052 1.91212 A12 1.89477 -0.00007 -0.00127 0.00046 -0.00081 1.89395 A13 1.92098 0.00029 0.00191 -0.00161 0.00030 1.92128 A14 1.92454 -0.00042 -0.00186 -0.00043 -0.00229 1.92225 A15 1.92831 0.00013 0.00084 0.00028 0.00112 1.92943 A16 1.85104 0.00001 -0.00083 0.00078 -0.00006 1.85098 A17 1.95073 -0.00010 0.00125 -0.00059 0.00067 1.95140 A18 1.88650 0.00006 -0.00153 0.00165 0.00012 1.88662 A19 1.83652 0.00038 0.00185 -0.00037 0.00148 1.83801 A20 1.82200 0.00051 0.00281 -0.00156 0.00125 1.82325 A21 1.82364 0.00026 0.00196 -0.00132 0.00063 1.82427 D1 1.10661 0.00016 0.00196 -0.00495 -0.00299 1.10361 D2 -0.99437 -0.00015 -0.00325 -0.00179 -0.00503 -0.99940 D3 -3.05320 0.00001 -0.00062 -0.00340 -0.00402 -3.05722 D4 -3.04693 0.00011 0.00064 -0.00363 -0.00298 -3.04992 D5 1.13528 -0.00020 -0.00457 -0.00046 -0.00503 1.13025 D6 -0.92356 -0.00004 -0.00194 -0.00207 -0.00401 -0.92757 D7 -0.95640 0.00019 -0.00040 -0.00160 -0.00200 -0.95840 D8 -3.05737 -0.00012 -0.00561 0.00156 -0.00404 -3.06142 D9 1.16698 0.00004 -0.00298 -0.00005 -0.00303 1.16395 D10 1.07894 -0.00011 -0.00722 0.00147 -0.00575 1.07319 D11 -1.04522 0.00000 -0.00517 -0.00039 -0.00556 -1.05078 D12 -3.09207 -0.00000 -0.00578 0.00016 -0.00562 -3.09769 D13 -1.27161 -0.00016 -0.00954 0.00603 -0.00351 -1.27512 D14 2.97539 -0.00010 -0.00856 0.00630 -0.00226 2.97314 D15 0.89105 0.00001 -0.00602 0.00435 -0.00166 0.88939 D16 0.82278 -0.00006 -0.00546 0.00364 -0.00182 0.82096 D17 -1.21340 -0.00000 -0.00448 0.00392 -0.00057 -1.21397 D18 2.98544 0.00011 -0.00194 0.00197 0.00002 2.98546 D19 2.89366 -0.00004 -0.00638 0.00400 -0.00238 2.89128 D20 0.85748 0.00002 -0.00540 0.00427 -0.00113 0.85635 D21 -1.22686 0.00013 -0.00286 0.00232 -0.00053 -1.22740 D22 1.81142 0.00000 -0.00478 -0.00815 -0.01294 1.79849 D23 -0.32559 -0.00016 -0.00950 -0.00476 -0.01425 -0.33984 D24 -2.40763 -0.00015 -0.00830 -0.00557 -0.01387 -2.42150 D25 0.98060 0.00040 0.01907 0.00314 0.02222 1.00282 D26 3.06221 0.00006 0.01740 0.00222 0.01962 3.08183 D27 -1.16898 0.00008 0.01573 0.00435 0.02009 -1.14890 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.027356 0.001800 NO RMS Displacement 0.005680 0.001200 NO Predicted change in Energy=-1.151738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049646 -0.023171 -0.019152 2 6 0 0.009000 -0.075197 1.512262 3 6 0 1.451492 -0.047195 2.042400 4 8 0 2.086776 -1.301153 1.800078 5 1 0 2.031480 -1.436006 0.833280 6 1 0 1.451184 0.087045 3.128755 7 1 0 2.011331 0.787955 1.594939 8 8 0 -0.623380 -1.280887 1.945793 9 1 0 0.116153 -1.874611 2.176918 10 1 0 -0.549712 0.778334 1.920884 11 8 0 0.572846 -1.181548 -0.588693 12 1 0 0.044723 -1.929487 -0.258789 13 1 0 -1.095529 0.049394 -0.349007 14 1 0 0.494093 0.844156 -0.407958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533420 0.000000 3 C 2.550292 1.537079 0.000000 4 O 3.083364 2.429600 1.426435 0.000000 5 H 2.655904 2.530463 1.930583 0.977722 0.000000 6 H 3.489119 2.172386 1.094617 2.023970 2.815250 7 H 2.740592 2.182016 1.100507 2.100511 2.350858 8 O 2.402505 1.428826 2.415869 2.714146 2.882711 9 H 2.877159 1.921234 2.267305 2.086676 2.380380 10 H 2.157827 1.098930 2.168198 3.360049 3.570538 11 O 1.433078 2.440481 2.996902 2.830638 2.052893 12 H 1.923635 2.564428 3.288996 2.967106 2.320203 13 H 1.099064 2.167910 3.495064 4.070579 3.658197 14 H 1.095024 2.183522 2.777655 3.466180 3.017179 6 7 8 9 10 6 H 0.000000 7 H 1.776972 0.000000 8 O 2.752172 3.368220 0.000000 9 H 2.556637 3.319587 0.976133 0.000000 10 H 2.437297 2.581719 2.060689 2.747189 0.000000 11 O 4.024950 3.273596 2.804361 2.887474 3.376278 12 H 4.185688 3.832538 2.393162 2.437372 3.526560 13 H 4.310683 3.738580 2.694194 3.398569 2.445747 14 H 3.741333 2.513317 3.362245 3.770426 2.552914 11 12 13 14 11 O 0.000000 12 H 0.973223 0.000000 13 H 2.087138 2.285670 0.000000 14 H 2.035275 2.813766 1.778207 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303571 0.037302 0.618590 2 6 0 -0.009902 0.810213 0.448962 3 6 0 -1.243260 -0.074980 0.689527 4 8 0 -1.424401 -0.970699 -0.405733 5 1 0 -0.589886 -1.476521 -0.466301 6 1 0 -2.147216 0.541020 0.729476 7 1 0 -1.152854 -0.611750 1.645990 8 8 0 -0.059300 1.326203 -0.882525 9 1 0 -0.674726 0.731377 -1.351853 10 1 0 -0.020994 1.655298 1.151355 11 8 0 1.405598 -1.006830 -0.357673 12 1 0 1.398496 -0.542700 -1.213065 13 1 0 2.154866 0.726866 0.530607 14 1 0 1.354691 -0.448194 1.598773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3809839 3.1768636 2.6188005 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7866733849 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.86D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000371 -0.000630 0.000915 Ang= -0.13 deg. 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 canonical form, NReq=17015487. 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) = -344.772546665 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000030370 0.000224692 0.000047506 2 6 0.000155719 -0.000092119 -0.000111735 3 6 -0.000044709 -0.000032183 -0.000045637 4 8 0.000108024 0.000131305 0.000019071 5 1 -0.000075390 -0.000089170 0.000056588 6 1 -0.000020928 -0.000009547 0.000004201 7 1 0.000008742 -0.000009266 0.000018874 8 8 -0.000178790 0.000092241 0.000062749 9 1 0.000112696 -0.000067884 0.000123540 10 1 -0.000061138 -0.000074432 -0.000023378 11 8 -0.000019301 0.000113040 -0.000095239 12 1 -0.000064947 -0.000148539 -0.000056347 13 1 0.000036166 -0.000049398 0.000028707 14 1 0.000013487 0.000011259 -0.000028901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224692 RMS 0.000083862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343729 RMS 0.000090168 Search for a local minimum. Step number 10 out of a maximum of 71 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 5 4 7 6 8 9 10 DE= -8.33D-06 DEPred=-1.15D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 6.0000D-01 1.3821D-01 Trust test= 7.23D-01 RLast= 4.61D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 -1 1 -1 0 1 0 0 Eigenvalues --- 0.00291 0.00347 0.00790 0.00970 0.02190 Eigenvalues --- 0.04390 0.04843 0.05350 0.05465 0.05776 Eigenvalues --- 0.06182 0.07234 0.10953 0.11399 0.13530 Eigenvalues --- 0.14187 0.16013 0.16410 0.17068 0.18158 Eigenvalues --- 0.19879 0.23140 0.25358 0.28647 0.30546 Eigenvalues --- 0.33165 0.34119 0.34754 0.34793 0.34816 Eigenvalues --- 0.34839 0.34906 0.39857 0.40187 0.43302 Eigenvalues --- 0.45380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-5.12777839D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39177 0.25817 0.35006 Iteration 1 RMS(Cart)= 0.00330463 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89774 0.00011 0.00004 -0.00009 -0.00004 2.89770 R2 2.70812 0.00005 -0.00068 0.00084 0.00016 2.70828 R3 2.07693 -0.00005 0.00019 -0.00031 -0.00013 2.07680 R4 2.06930 0.00003 0.00021 -0.00017 0.00004 2.06933 R5 2.90466 -0.00000 0.00061 -0.00108 -0.00048 2.90418 R6 2.70009 0.00007 0.00062 -0.00033 0.00029 2.70038 R7 2.07668 -0.00004 0.00005 -0.00011 -0.00006 2.07662 R8 2.69557 -0.00004 0.00057 -0.00069 -0.00012 2.69545 R9 2.06853 0.00000 -0.00011 0.00016 0.00005 2.06858 R10 2.07966 -0.00001 0.00011 -0.00010 0.00001 2.07967 R11 1.84763 -0.00004 0.00076 -0.00091 -0.00015 1.84748 R12 1.84462 0.00016 0.00104 -0.00099 0.00005 1.84467 R13 1.83912 0.00013 0.00091 -0.00084 0.00007 1.83920 A1 1.93143 0.00034 0.00065 -0.00021 0.00044 1.93187 A2 1.91598 -0.00008 -0.00079 0.00057 -0.00022 1.91576 A3 1.94173 -0.00007 -0.00046 0.00060 0.00014 1.94187 A4 1.92564 -0.00014 -0.00041 0.00037 -0.00004 1.92560 A5 1.85817 -0.00010 0.00127 -0.00166 -0.00039 1.85778 A6 1.88985 0.00004 -0.00022 0.00028 0.00006 1.88991 A7 1.96029 0.00006 0.00090 -0.00059 0.00031 1.96060 A8 1.89096 0.00019 -0.00005 0.00142 0.00138 1.89234 A9 1.90239 -0.00014 -0.00083 -0.00019 -0.00102 1.90137 A10 1.90295 -0.00009 0.00052 0.00001 0.00053 1.90347 A11 1.91212 0.00004 -0.00047 0.00034 -0.00013 1.91199 A12 1.89395 -0.00006 -0.00010 -0.00101 -0.00111 1.89284 A13 1.92128 0.00014 0.00071 -0.00046 0.00024 1.92152 A14 1.92225 -0.00002 0.00053 -0.00118 -0.00066 1.92159 A15 1.92943 -0.00004 -0.00029 0.00054 0.00025 1.92969 A16 1.85098 -0.00008 -0.00035 0.00024 -0.00011 1.85087 A17 1.95140 -0.00002 0.00018 0.00003 0.00021 1.95162 A18 1.88662 0.00002 -0.00079 0.00080 0.00001 1.88664 A19 1.83801 0.00009 -0.00004 0.00091 0.00087 1.83888 A20 1.82325 0.00001 0.00055 -0.00012 0.00043 1.82368 A21 1.82427 0.00015 0.00053 0.00032 0.00084 1.82512 D1 1.10361 0.00005 0.00273 -0.00313 -0.00039 1.10322 D2 -0.99940 -0.00001 0.00155 -0.00372 -0.00217 -1.00157 D3 -3.05722 0.00004 0.00216 -0.00321 -0.00106 -3.05828 D4 -3.04992 0.00004 0.00211 -0.00242 -0.00030 -3.05022 D5 1.13025 -0.00001 0.00093 -0.00302 -0.00208 1.12817 D6 -0.92757 0.00003 0.00154 -0.00250 -0.00097 -0.92854 D7 -0.95840 -0.00000 0.00103 -0.00131 -0.00028 -0.95868 D8 -3.06142 -0.00005 -0.00015 -0.00191 -0.00206 -3.06348 D9 1.16395 -0.00001 0.00045 -0.00140 -0.00094 1.16300 D10 1.07319 0.00004 0.00013 0.00537 0.00550 1.07870 D11 -1.05078 0.00001 0.00097 0.00454 0.00551 -1.04527 D12 -3.09769 0.00009 0.00073 0.00496 0.00569 -3.09200 D13 -1.27512 -0.00016 -0.00231 -0.00120 -0.00351 -1.27862 D14 2.97314 -0.00014 -0.00261 -0.00052 -0.00313 2.97001 D15 0.88939 -0.00011 -0.00179 -0.00110 -0.00289 0.88650 D16 0.82096 0.00006 -0.00144 0.00021 -0.00122 0.81974 D17 -1.21397 0.00008 -0.00174 0.00089 -0.00085 -1.21482 D18 2.98546 0.00010 -0.00092 0.00031 -0.00061 2.98486 D19 2.89128 -0.00005 -0.00152 -0.00081 -0.00233 2.88895 D20 0.85635 -0.00003 -0.00183 -0.00013 -0.00195 0.85440 D21 -1.22740 -0.00000 -0.00100 -0.00071 -0.00171 -1.22911 D22 1.79849 0.00013 0.00564 0.00268 0.00832 1.80681 D23 -0.33984 -0.00001 0.00425 0.00252 0.00676 -0.33308 D24 -2.42150 0.00004 0.00457 0.00269 0.00726 -2.41424 D25 1.00282 -0.00006 -0.00463 0.00195 -0.00269 1.00014 D26 3.08183 -0.00005 -0.00383 0.00043 -0.00340 3.07843 D27 -1.14890 -0.00009 -0.00489 0.00156 -0.00334 -1.15223 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014776 0.001800 NO RMS Displacement 0.003305 0.001200 NO Predicted change in Energy=-2.561886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049887 -0.022532 -0.019334 2 6 0 0.009564 -0.076279 1.511968 3 6 0 1.451876 -0.047134 2.041802 4 8 0 2.087423 -1.301410 1.802214 5 1 0 2.030324 -1.440304 0.836172 6 1 0 1.450953 0.089034 3.127944 7 1 0 2.011697 0.787394 1.593140 8 8 0 -0.622926 -1.281761 1.946433 9 1 0 0.116211 -1.873385 2.184216 10 1 0 -0.549663 0.776774 1.920799 11 8 0 0.574137 -1.179065 -0.591154 12 1 0 0.044824 -1.928554 -0.266608 13 1 0 -1.096043 0.048799 -0.348363 14 1 0 0.492321 0.846053 -0.407521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533397 0.000000 3 C 2.550329 1.536828 0.000000 4 O 3.085719 2.429545 1.426370 0.000000 5 H 2.658805 2.529967 1.931079 0.977645 0.000000 6 H 3.488599 2.171707 1.094645 2.023855 2.815451 7 H 2.739741 2.181985 1.100515 2.100607 2.352868 8 O 2.403803 1.428981 2.416237 2.714254 2.880546 9 H 2.882511 1.921686 2.267041 2.087763 2.380883 10 H 2.157031 1.098899 2.167862 3.359633 3.570459 11 O 1.433162 2.440901 2.997357 2.834293 2.055720 12 H 1.924327 2.568170 3.293674 2.974147 2.323084 13 H 1.098996 2.167681 3.494851 4.072163 3.659880 14 H 1.095044 2.183618 2.778077 3.469709 3.023186 6 7 8 9 10 6 H 0.000000 7 H 1.777010 0.000000 8 O 2.752456 3.368598 0.000000 9 H 2.554064 3.319937 0.976157 0.000000 10 H 2.435703 2.582254 2.059998 2.745200 0.000000 11 O 4.025987 3.271801 2.807642 2.897318 3.376113 12 H 4.191759 3.834531 2.400371 2.452484 3.529443 13 H 4.309700 3.738049 2.694498 3.402691 2.444908 14 H 3.740530 2.512884 3.363401 3.775434 2.551785 11 12 13 14 11 O 0.000000 12 H 0.973260 0.000000 13 H 2.087127 2.284335 0.000000 14 H 2.035072 2.813993 1.778206 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304839 0.038439 0.617236 2 6 0 -0.010319 0.808826 0.449397 3 6 0 -1.241746 -0.078322 0.691044 4 8 0 -1.425616 -0.970940 -0.406205 5 1 0 -0.590257 -1.474397 -0.473259 6 1 0 -2.145916 0.537121 0.735245 7 1 0 -1.148288 -0.617592 1.645815 8 8 0 -0.062980 1.327986 -0.880899 9 1 0 -0.683530 0.737572 -1.349099 10 1 0 -0.021504 1.652961 1.152881 11 8 0 1.408069 -1.005772 -0.358940 12 1 0 1.404237 -0.542210 -1.214703 13 1 0 2.154490 0.729771 0.528103 14 1 0 1.358335 -0.447071 1.597307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801472 3.1732439 2.6158319 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7148742858 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000749 -0.000554 -0.000612 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=17015487. 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) = -344.772548240 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000035242 -0.000063370 0.000094416 2 6 -0.000093142 0.000045930 -0.000050247 3 6 -0.000024260 -0.000097064 -0.000004477 4 8 0.000095584 0.000027875 0.000095170 5 1 -0.000068283 0.000068297 -0.000015223 6 1 0.000049970 -0.000009212 0.000002848 7 1 -0.000007435 -0.000021495 0.000005056 8 8 0.000010021 0.000132218 -0.000060505 9 1 0.000053367 -0.000080064 -0.000056447 10 1 -0.000006886 0.000065495 -0.000018176 11 8 -0.000044005 -0.000000093 -0.000040354 12 1 -0.000001316 -0.000057481 0.000006178 13 1 0.000002960 -0.000031229 -0.000005431 14 1 -0.000001819 0.000020193 0.000047191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132218 RMS 0.000053025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172917 RMS 0.000050484 Search for a local minimum. Step number 11 out of a maximum of 71 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 5 4 7 6 8 9 10 11 DE= -1.57D-06 DEPred=-2.56D-06 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 6.0000D-01 5.6922D-02 Trust test= 6.15D-01 RLast= 1.90D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 1 -1 1 -1 0 1 0 0 Eigenvalues --- 0.00290 0.00429 0.00839 0.01011 0.02235 Eigenvalues --- 0.04378 0.05181 0.05404 0.05468 0.05775 Eigenvalues --- 0.06451 0.07161 0.11246 0.11397 0.13816 Eigenvalues --- 0.14214 0.15865 0.16454 0.17631 0.18484 Eigenvalues --- 0.20338 0.23321 0.25226 0.29553 0.30255 Eigenvalues --- 0.32856 0.34471 0.34715 0.34790 0.34824 Eigenvalues --- 0.34851 0.35599 0.39853 0.40131 0.44038 Eigenvalues --- 0.45636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.35078495D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67430 0.41364 0.06300 -0.15093 Iteration 1 RMS(Cart)= 0.00147229 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 -0.00011 0.00008 -0.00026 -0.00019 2.89751 R2 2.70828 0.00004 0.00017 -0.00009 0.00007 2.70836 R3 2.07680 -0.00000 0.00000 -0.00005 -0.00005 2.07675 R4 2.06933 -0.00000 -0.00009 0.00010 0.00001 2.06934 R5 2.90418 0.00007 0.00008 0.00005 0.00013 2.90431 R6 2.70038 -0.00011 -0.00045 0.00029 -0.00016 2.70023 R7 2.07662 0.00005 -0.00000 0.00006 0.00006 2.07668 R8 2.69545 -0.00009 -0.00013 -0.00013 -0.00026 2.69519 R9 2.06858 0.00000 0.00000 0.00001 0.00001 2.06859 R10 2.07967 -0.00002 -0.00007 0.00002 -0.00005 2.07962 R11 1.84748 0.00001 -0.00021 0.00017 -0.00003 1.84745 R12 1.84467 0.00007 -0.00031 0.00046 0.00014 1.84481 R13 1.83920 0.00005 -0.00031 0.00041 0.00010 1.83930 A1 1.93187 0.00007 -0.00026 0.00072 0.00045 1.93233 A2 1.91576 -0.00000 0.00039 -0.00053 -0.00013 1.91563 A3 1.94187 -0.00006 -0.00001 -0.00023 -0.00024 1.94163 A4 1.92560 -0.00005 0.00012 -0.00051 -0.00040 1.92520 A5 1.85778 0.00002 -0.00028 0.00046 0.00018 1.85796 A6 1.88991 0.00002 0.00003 0.00010 0.00013 1.89004 A7 1.96060 0.00006 -0.00052 0.00066 0.00014 1.96074 A8 1.89234 -0.00012 -0.00053 0.00031 -0.00022 1.89212 A9 1.90137 0.00001 0.00081 -0.00101 -0.00019 1.90118 A10 1.90347 0.00003 -0.00061 0.00077 0.00016 1.90363 A11 1.91199 -0.00004 0.00033 -0.00035 -0.00002 1.91198 A12 1.89284 0.00005 0.00055 -0.00041 0.00013 1.89297 A13 1.92152 0.00008 -0.00044 0.00084 0.00040 1.92193 A14 1.92159 0.00005 0.00039 -0.00004 0.00035 1.92194 A15 1.92969 -0.00004 -0.00015 -0.00008 -0.00023 1.92946 A16 1.85087 -0.00005 0.00020 -0.00025 -0.00006 1.85081 A17 1.95162 -0.00004 -0.00026 -0.00016 -0.00042 1.95120 A18 1.88664 -0.00001 0.00031 -0.00034 -0.00003 1.88661 A19 1.83888 -0.00017 -0.00052 -0.00010 -0.00062 1.83826 A20 1.82368 0.00002 -0.00059 0.00071 0.00012 1.82380 A21 1.82512 0.00006 -0.00061 0.00107 0.00046 1.82558 D1 1.10322 0.00002 -0.00053 0.00088 0.00035 1.10357 D2 -1.00157 0.00002 0.00092 -0.00070 0.00022 -1.00136 D3 -3.05828 0.00002 0.00012 0.00018 0.00029 -3.05799 D4 -3.05022 -0.00000 -0.00029 0.00036 0.00007 -3.05016 D5 1.12817 -0.00000 0.00115 -0.00122 -0.00007 1.12810 D6 -0.92854 -0.00000 0.00035 -0.00035 0.00000 -0.92853 D7 -0.95868 -0.00001 -0.00001 -0.00000 -0.00001 -0.95869 D8 -3.06348 -0.00001 0.00144 -0.00159 -0.00014 -3.06362 D9 1.16300 -0.00001 0.00064 -0.00071 -0.00007 1.16293 D10 1.07870 0.00000 -0.00085 0.00206 0.00121 1.07991 D11 -1.04527 -0.00000 -0.00125 0.00259 0.00134 -1.04393 D12 -3.09200 -0.00002 -0.00119 0.00247 0.00129 -3.09071 D13 -1.27862 0.00005 0.00275 -0.00044 0.00231 -1.27631 D14 2.97001 0.00004 0.00254 -0.00060 0.00194 2.97194 D15 0.88650 0.00004 0.00200 -0.00010 0.00190 0.88840 D16 0.81974 -0.00003 0.00133 0.00089 0.00223 0.82197 D17 -1.21482 -0.00005 0.00113 0.00073 0.00186 -1.21296 D18 2.98486 -0.00005 0.00059 0.00123 0.00182 2.98667 D19 2.88895 0.00003 0.00183 0.00065 0.00248 2.89143 D20 0.85440 0.00001 0.00162 0.00048 0.00210 0.85650 D21 -1.22911 0.00001 0.00108 0.00098 0.00206 -1.22705 D22 1.80681 -0.00003 -0.00289 -0.00207 -0.00496 1.80185 D23 -0.33308 -0.00005 -0.00155 -0.00354 -0.00509 -0.33816 D24 -2.41424 -0.00006 -0.00192 -0.00332 -0.00524 -2.41948 D25 1.00014 -0.00005 -0.00100 -0.00170 -0.00270 0.99744 D26 3.07843 0.00003 -0.00066 -0.00145 -0.00211 3.07633 D27 -1.15223 -0.00003 -0.00031 -0.00209 -0.00240 -1.15463 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005843 0.001800 NO RMS Displacement 0.001472 0.001200 NO Predicted change in Energy=-6.728514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049487 -0.023243 -0.018994 2 6 0 0.009787 -0.075891 1.512253 3 6 0 1.452046 -0.046839 2.042438 4 8 0 2.088642 -1.300155 1.801433 5 1 0 2.029457 -1.438480 0.835453 6 1 0 1.451233 0.088130 3.128735 7 1 0 2.011471 0.788391 1.594655 8 8 0 -0.623325 -1.280767 1.947213 9 1 0 0.115555 -1.874379 2.181123 10 1 0 -0.549209 0.777767 1.920218 11 8 0 0.573684 -1.180433 -0.590513 12 1 0 0.043456 -1.929687 -0.266761 13 1 0 -1.095602 0.048256 -0.348031 14 1 0 0.493102 0.844963 -0.407513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533298 0.000000 3 C 2.550424 1.536897 0.000000 4 O 3.084810 2.429832 1.426232 0.000000 5 H 2.656122 2.528591 1.930513 0.977627 0.000000 6 H 3.488948 2.172023 1.094649 2.023698 2.814964 7 H 2.740466 2.181860 1.100489 2.100176 2.352799 8 O 2.403462 1.428898 2.416364 2.715951 2.880649 9 H 2.880010 1.921752 2.268335 2.089729 2.379886 10 H 2.156822 1.098929 2.167934 3.360078 3.569032 11 O 1.433201 2.441233 2.998164 2.833873 2.054080 12 H 1.924723 2.569550 3.295701 2.975991 2.323868 13 H 1.098970 2.167477 3.494839 4.071587 3.657460 14 H 1.095048 2.183361 2.777975 3.467956 3.019845 6 7 8 9 10 6 H 0.000000 7 H 1.776973 0.000000 8 O 2.752030 3.368659 0.000000 9 H 2.556060 3.320961 0.976234 0.000000 10 H 2.436777 2.581315 2.060045 2.746609 0.000000 11 O 4.026431 3.273905 2.807660 2.893685 3.376271 12 H 4.193187 3.837434 2.401537 2.449571 3.530502 13 H 4.309973 3.738413 2.693974 3.400007 2.444522 14 H 3.741104 2.513427 3.363016 3.773380 2.551326 11 12 13 14 11 O 0.000000 12 H 0.973314 0.000000 13 H 2.086861 2.283926 0.000000 14 H 2.035242 2.814370 1.778275 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303742 0.037880 0.618209 2 6 0 -0.010732 0.809013 0.449351 3 6 0 -1.243077 -0.077378 0.689536 4 8 0 -1.425151 -0.971782 -0.406379 5 1 0 -0.588781 -1.473721 -0.471931 6 1 0 -2.147304 0.538172 0.731113 7 1 0 -1.151605 -0.615387 1.645180 8 8 0 -0.061459 1.328586 -0.880769 9 1 0 -0.678269 0.735948 -1.351257 10 1 0 -0.021945 1.652877 1.153207 11 8 0 1.408107 -1.006004 -0.358254 12 1 0 1.406775 -0.542399 -1.214063 13 1 0 2.153755 0.728863 0.530137 14 1 0 1.355794 -0.447845 1.598256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788503 3.1739348 2.6153117 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7107717304 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000489 0.000112 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=17015487. 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) = -344.772548809 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000003500 -0.000006654 0.000024531 2 6 -0.000006357 -0.000015595 -0.000010125 3 6 -0.000017203 -0.000009073 0.000029746 4 8 -0.000025024 -0.000050010 0.000037086 5 1 0.000009655 -0.000017918 -0.000065501 6 1 -0.000003359 0.000017367 -0.000004786 7 1 -0.000009539 0.000033626 0.000001220 8 8 0.000031561 0.000020959 -0.000009134 9 1 0.000018287 0.000021033 0.000006014 10 1 -0.000006998 0.000004553 0.000002233 11 8 -0.000013673 -0.000019094 -0.000007471 12 1 0.000024622 0.000019536 -0.000005405 13 1 -0.000003732 0.000005357 0.000000661 14 1 0.000005260 -0.000004087 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065501 RMS 0.000020233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067849 RMS 0.000023504 Search for a local minimum. Step number 12 out of a maximum of 71 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 5 4 7 6 8 9 10 11 12 DE= -5.70D-07 DEPred=-6.73D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 1.19D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 0 1 -1 1 -1 0 1 0 0 Eigenvalues --- 0.00294 0.00486 0.00845 0.01013 0.02261 Eigenvalues --- 0.04441 0.05177 0.05451 0.05505 0.05771 Eigenvalues --- 0.06490 0.07138 0.11271 0.11452 0.13805 Eigenvalues --- 0.14244 0.14837 0.16509 0.17594 0.19315 Eigenvalues --- 0.20260 0.23651 0.24734 0.29706 0.29940 Eigenvalues --- 0.34104 0.34502 0.34753 0.34810 0.34846 Eigenvalues --- 0.35086 0.35205 0.39933 0.40693 0.44515 Eigenvalues --- 0.45627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.60141234D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74653 0.15161 0.07650 0.01013 0.01523 Iteration 1 RMS(Cart)= 0.00035726 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89751 -0.00001 0.00005 -0.00011 -0.00006 2.89745 R2 2.70836 0.00001 -0.00006 0.00009 0.00003 2.70839 R3 2.07675 0.00000 0.00003 -0.00002 0.00001 2.07676 R4 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R5 2.90431 -0.00004 0.00004 -0.00012 -0.00008 2.90424 R6 2.70023 -0.00006 0.00004 -0.00018 -0.00014 2.70008 R7 2.07668 0.00001 -0.00001 0.00003 0.00002 2.07670 R8 2.69519 0.00006 0.00010 0.00002 0.00013 2.69531 R9 2.06859 -0.00000 -0.00001 0.00000 -0.00001 2.06858 R10 2.07962 0.00002 0.00002 0.00002 0.00004 2.07966 R11 1.84745 0.00007 0.00006 0.00008 0.00014 1.84759 R12 1.84481 0.00000 0.00000 0.00003 0.00003 1.84484 R13 1.83930 -0.00003 0.00001 -0.00004 -0.00003 1.83926 A1 1.93233 0.00002 -0.00013 0.00021 0.00007 1.93240 A2 1.91563 -0.00001 0.00002 -0.00004 -0.00002 1.91561 A3 1.94163 -0.00000 0.00003 -0.00007 -0.00004 1.94159 A4 1.92520 0.00000 0.00009 -0.00007 0.00001 1.92522 A5 1.85796 -0.00001 0.00005 -0.00007 -0.00003 1.85793 A6 1.89004 0.00000 -0.00005 0.00005 -0.00000 1.89004 A7 1.96074 0.00001 -0.00003 0.00004 0.00001 1.96076 A8 1.89212 0.00003 -0.00009 0.00008 -0.00001 1.89211 A9 1.90118 -0.00001 0.00012 -0.00006 0.00006 1.90124 A10 1.90363 -0.00005 -0.00007 -0.00023 -0.00030 1.90333 A11 1.91198 0.00002 -0.00000 0.00013 0.00013 1.91210 A12 1.89297 0.00001 0.00007 0.00004 0.00011 1.89309 A13 1.92193 -0.00007 -0.00010 -0.00009 -0.00019 1.92174 A14 1.92194 0.00001 -0.00000 -0.00000 -0.00000 1.92194 A15 1.92946 0.00000 0.00002 -0.00006 -0.00004 1.92942 A16 1.85081 0.00003 0.00001 0.00007 0.00009 1.85090 A17 1.95120 0.00004 0.00009 0.00014 0.00024 1.95143 A18 1.88661 -0.00001 -0.00003 -0.00005 -0.00008 1.88653 A19 1.83826 0.00003 0.00007 -0.00003 0.00004 1.83829 A20 1.82380 -0.00005 -0.00005 -0.00015 -0.00020 1.82360 A21 1.82558 0.00001 -0.00018 0.00022 0.00004 1.82562 D1 1.10357 -0.00003 0.00007 -0.00015 -0.00009 1.10349 D2 -1.00136 0.00001 0.00023 0.00006 0.00028 -1.00107 D3 -3.05799 -0.00001 0.00012 -0.00000 0.00012 -3.05787 D4 -3.05016 -0.00002 0.00010 -0.00014 -0.00004 -3.05019 D5 1.12810 0.00002 0.00027 0.00007 0.00034 1.12843 D6 -0.92853 0.00000 0.00016 0.00001 0.00017 -0.92836 D7 -0.95869 -0.00002 0.00007 -0.00015 -0.00008 -0.95876 D8 -3.06362 0.00002 0.00024 0.00006 0.00030 -3.06332 D9 1.16293 -0.00000 0.00013 0.00000 0.00013 1.16307 D10 1.07991 -0.00000 -0.00087 0.00001 -0.00086 1.07905 D11 -1.04393 -0.00001 -0.00087 -0.00002 -0.00089 -1.04482 D12 -3.09071 -0.00000 -0.00088 0.00000 -0.00088 -3.09159 D13 -1.27631 -0.00001 -0.00033 -0.00003 -0.00036 -1.27668 D14 2.97194 -0.00000 -0.00029 -0.00007 -0.00035 2.97159 D15 0.88840 0.00000 -0.00027 0.00004 -0.00022 0.88817 D16 0.82197 -0.00000 -0.00050 -0.00006 -0.00057 0.82140 D17 -1.21296 0.00000 -0.00046 -0.00010 -0.00056 -1.21352 D18 2.98667 0.00001 -0.00044 0.00001 -0.00043 2.98625 D19 2.89143 -0.00001 -0.00046 -0.00008 -0.00053 2.89089 D20 0.85650 -0.00001 -0.00041 -0.00011 -0.00052 0.85598 D21 -1.22705 0.00000 -0.00039 -0.00000 -0.00039 -1.22744 D22 1.80185 0.00000 0.00064 -0.00005 0.00059 1.80244 D23 -0.33816 0.00001 0.00077 -0.00001 0.00076 -0.33740 D24 -2.41948 0.00001 0.00077 -0.00005 0.00072 -2.41876 D25 0.99744 0.00000 0.00078 -0.00004 0.00074 0.99818 D26 3.07633 -0.00001 0.00074 -0.00005 0.00069 3.07701 D27 -1.15463 0.00002 0.00076 0.00000 0.00076 -1.15387 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-8.002660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,11) 1.4332 -DE/DX = 0.0 ! ! R3 R(1,13) 1.099 -DE/DX = 0.0 ! ! R4 R(1,14) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4289 -DE/DX = -0.0001 ! ! R7 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4262 -DE/DX = 0.0001 ! ! R9 R(3,6) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 0.9776 -DE/DX = 0.0001 ! ! R12 R(8,9) 0.9762 -DE/DX = 0.0 ! ! R13 R(11,12) 0.9733 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.7141 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.7573 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2471 -DE/DX = 0.0 ! ! A4 A(11,1,13) 110.306 -DE/DX = 0.0 ! ! A5 A(11,1,14) 106.453 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3422 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4104 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.9295 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.07 -DE/DX = -0.0001 ! ! A11 A(3,2,10) 109.5482 -DE/DX = 0.0 ! ! A12 A(8,2,10) 108.4594 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1182 -DE/DX = -0.0001 ! ! A14 A(2,3,6) 110.1191 -DE/DX = 0.0 ! ! A15 A(2,3,7) 110.5497 -DE/DX = 0.0 ! ! A16 A(4,3,6) 106.0438 -DE/DX = 0.0 ! ! A17 A(4,3,7) 111.7953 -DE/DX = 0.0 ! ! A18 A(6,3,7) 108.0947 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.3243 -DE/DX = 0.0 ! ! A20 A(2,8,9) 104.4962 -DE/DX = 0.0 ! ! A21 A(1,11,12) 104.5979 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 63.2301 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) -57.3736 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -175.2099 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -174.7611 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) 64.6352 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -53.2011 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -54.9288 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -175.5325 -DE/DX = 0.0 ! ! D9 D(14,1,2,10) 66.6312 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 61.8741 -DE/DX = 0.0 ! ! D11 D(13,1,11,12) -59.8126 -DE/DX = 0.0 ! ! D12 D(14,1,11,12) -177.0847 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -73.1273 -DE/DX = 0.0 ! ! D14 D(1,2,3,6) 170.2799 -DE/DX = 0.0 ! ! D15 D(1,2,3,7) 50.9014 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) 47.0951 -DE/DX = 0.0 ! ! D17 D(8,2,3,6) -69.4977 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) 171.1239 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 165.6667 -DE/DX = 0.0 ! ! D20 D(10,2,3,6) 49.0738 -DE/DX = 0.0 ! ! D21 D(10,2,3,7) -70.3046 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) 103.2385 -DE/DX = 0.0 ! ! D23 D(3,2,8,9) -19.3754 -DE/DX = 0.0 ! ! D24 D(10,2,8,9) -138.6259 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 57.1489 -DE/DX = 0.0 ! ! D26 D(6,3,4,5) 176.2604 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -66.1554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049487 -0.023243 -0.018994 2 6 0 0.009787 -0.075891 1.512253 3 6 0 1.452046 -0.046839 2.042438 4 8 0 2.088642 -1.300155 1.801433 5 1 0 2.029457 -1.438480 0.835453 6 1 0 1.451233 0.088130 3.128735 7 1 0 2.011471 0.788391 1.594655 8 8 0 -0.623325 -1.280767 1.947213 9 1 0 0.115555 -1.874379 2.181123 10 1 0 -0.549209 0.777767 1.920218 11 8 0 0.573684 -1.180433 -0.590513 12 1 0 0.043456 -1.929687 -0.266761 13 1 0 -1.095602 0.048256 -0.348031 14 1 0 0.493102 0.844963 -0.407513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533298 0.000000 3 C 2.550424 1.536897 0.000000 4 O 3.084810 2.429832 1.426232 0.000000 5 H 2.656122 2.528591 1.930513 0.977627 0.000000 6 H 3.488948 2.172023 1.094649 2.023698 2.814964 7 H 2.740466 2.181860 1.100489 2.100176 2.352799 8 O 2.403462 1.428898 2.416364 2.715951 2.880649 9 H 2.880010 1.921752 2.268335 2.089729 2.379886 10 H 2.156822 1.098929 2.167934 3.360078 3.569032 11 O 1.433201 2.441233 2.998164 2.833873 2.054080 12 H 1.924723 2.569550 3.295701 2.975991 2.323868 13 H 1.098970 2.167477 3.494839 4.071587 3.657460 14 H 1.095048 2.183361 2.777975 3.467956 3.019845 6 7 8 9 10 6 H 0.000000 7 H 1.776973 0.000000 8 O 2.752030 3.368659 0.000000 9 H 2.556060 3.320961 0.976234 0.000000 10 H 2.436777 2.581315 2.060045 2.746609 0.000000 11 O 4.026431 3.273905 2.807660 2.893685 3.376271 12 H 4.193187 3.837434 2.401537 2.449571 3.530502 13 H 4.309973 3.738413 2.693974 3.400007 2.444522 14 H 3.741104 2.513427 3.363016 3.773380 2.551326 11 12 13 14 11 O 0.000000 12 H 0.973314 0.000000 13 H 2.086861 2.283926 0.000000 14 H 2.035242 2.814370 1.778275 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303742 0.037880 0.618209 2 6 0 -0.010732 0.809013 0.449351 3 6 0 -1.243077 -0.077378 0.689536 4 8 0 -1.425151 -0.971782 -0.406379 5 1 0 -0.588781 -1.473721 -0.471931 6 1 0 -2.147304 0.538172 0.731113 7 1 0 -1.151605 -0.615387 1.645180 8 8 0 -0.061459 1.328586 -0.880769 9 1 0 -0.678269 0.735948 -1.351257 10 1 0 -0.021945 1.652877 1.153207 11 8 0 1.408107 -1.006004 -0.358254 12 1 0 1.406775 -0.542399 -1.214063 13 1 0 2.153755 0.728863 0.530137 14 1 0 1.355794 -0.447845 1.598256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788503 3.1739348 2.6153117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16498 -19.15178 -19.14814 -10.24160 -10.23950 Alpha occ. eigenvalues -- -10.23890 -1.05014 -1.02238 -1.00624 -0.76286 Alpha occ. eigenvalues -- -0.68331 -0.60770 -0.53175 -0.50718 -0.49201 Alpha occ. eigenvalues -- -0.48121 -0.44344 -0.42033 -0.40425 -0.36109 Alpha occ. eigenvalues -- -0.35873 -0.33336 -0.29710 -0.28661 -0.26243 Alpha virt. eigenvalues -- 0.05648 0.10045 0.11637 0.13112 0.14326 Alpha virt. eigenvalues -- 0.15079 0.15754 0.17456 0.18403 0.20563 Alpha virt. eigenvalues -- 0.23111 0.26935 0.27617 0.51662 0.53399 Alpha virt. eigenvalues -- 0.53910 0.58304 0.60374 0.62709 0.66737 Alpha virt. eigenvalues -- 0.67010 0.76227 0.79715 0.80140 0.80688 Alpha virt. eigenvalues -- 0.84830 0.85675 0.85839 0.90165 0.91559 Alpha virt. eigenvalues -- 0.93172 0.95601 0.99592 1.00270 1.04016 Alpha virt. eigenvalues -- 1.07235 1.09532 1.17423 1.21287 1.22097 Alpha virt. eigenvalues -- 1.22954 1.35599 1.42688 1.44748 1.46980 Alpha virt. eigenvalues -- 1.56615 1.63202 1.66088 1.68715 1.69605 Alpha virt. eigenvalues -- 1.70985 1.77381 1.83590 1.86575 1.93271 Alpha virt. eigenvalues -- 1.97412 2.03713 2.06853 2.11295 2.15639 Alpha virt. eigenvalues -- 2.21525 2.23713 2.28418 2.33343 2.34943 Alpha virt. eigenvalues -- 2.41939 2.44159 2.50033 2.51995 2.54631 Alpha virt. eigenvalues -- 2.65336 2.73080 2.81630 2.83922 2.88756 Alpha virt. eigenvalues -- 3.74993 3.77686 3.82460 4.25333 4.36495 Alpha virt. eigenvalues -- 4.55202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970408 0.316827 -0.033382 -0.005016 -0.004476 0.005368 2 C 0.316827 4.917615 0.338329 -0.043317 -0.003064 -0.035122 3 C -0.033382 0.338329 4.908860 0.255149 -0.032291 0.378560 4 O -0.005016 -0.043317 0.255149 8.262090 0.220620 -0.040809 5 H -0.004476 -0.003064 -0.032291 0.220620 0.364688 0.005825 6 H 0.005368 -0.035122 0.378560 -0.040809 0.005825 0.572459 7 H -0.005142 -0.044854 0.352703 -0.033034 -0.004788 -0.039546 8 O -0.062519 0.264515 -0.033710 -0.015916 0.000809 0.000046 9 H -0.001417 -0.040955 -0.020208 0.046152 -0.001968 -0.001255 10 H -0.057846 0.350392 -0.039635 0.003551 0.000195 -0.004772 11 O 0.245286 -0.041252 -0.002388 -0.013368 0.048289 -0.000095 12 H -0.039123 -0.005846 -0.001612 0.002382 -0.002745 -0.000033 13 H 0.364251 -0.042034 0.005307 -0.000181 0.000680 -0.000190 14 H 0.355968 -0.032646 -0.005774 0.000353 -0.000752 -0.000102 7 8 9 10 11 12 1 C -0.005142 -0.062519 -0.001417 -0.057846 0.245286 -0.039123 2 C -0.044854 0.264515 -0.040955 0.350392 -0.041252 -0.005846 3 C 0.352703 -0.033710 -0.020208 -0.039635 -0.002388 -0.001612 4 O -0.033034 -0.015916 0.046152 0.003551 -0.013368 0.002382 5 H -0.004788 0.000809 -0.001968 0.000195 0.048289 -0.002745 6 H -0.039546 0.000046 -0.001255 -0.004772 -0.000095 -0.000033 7 H 0.630813 0.002841 0.002101 0.002924 0.000074 -0.000084 8 O 0.002841 8.288899 0.226152 -0.041697 -0.007149 0.023810 9 H 0.002101 0.226152 0.377477 0.007021 0.002400 -0.000133 10 H 0.002924 -0.041697 0.007021 0.640885 0.003457 0.000680 11 O 0.000074 -0.007149 0.002400 0.003457 8.231168 0.228159 12 H -0.000084 0.023810 -0.000133 0.000680 0.228159 0.391391 13 H -0.000068 -0.000047 -0.000306 -0.001558 -0.033394 -0.005266 14 H 0.002673 0.003565 -0.000193 0.004860 -0.034881 0.008263 13 14 1 C 0.364251 0.355968 2 C -0.042034 -0.032646 3 C 0.005307 -0.005774 4 O -0.000181 0.000353 5 H 0.000680 -0.000752 6 H -0.000190 -0.000102 7 H -0.000068 0.002673 8 O -0.000047 0.003565 9 H -0.000306 -0.000193 10 H -0.001558 0.004860 11 O -0.033394 -0.034881 12 H -0.005266 0.008263 13 H 0.604591 -0.037299 14 H -0.037299 0.588106 Mulliken charges: 1 1 C -0.049186 2 C 0.101412 3 C -0.069908 4 O -0.638656 5 H 0.408981 6 H 0.159666 7 H 0.133388 8 O -0.649598 9 H 0.405133 10 H 0.131543 11 O -0.626306 12 H 0.400158 13 H 0.145513 14 H 0.147861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244188 2 C 0.232955 3 C 0.223146 4 O -0.229675 8 O -0.244465 11 O -0.226148 Electronic spatial extent (au): = 560.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5507 Y= 0.3157 Z= 1.0958 Tot= 1.2663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7410 YY= -40.9891 ZZ= -32.5936 XY= -0.4527 XZ= -1.2706 YZ= 1.8947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2998 YY= -3.5478 ZZ= 4.8476 XY= -0.4527 XZ= -1.2706 YZ= 1.8947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0473 YYY= -7.4764 ZZZ= -11.0889 XYY= -1.5913 XXY= 9.6572 XXZ= -0.6624 XZZ= 2.1017 YZZ= -3.5702 YYZ= 2.3307 XYZ= 1.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.5828 YYYY= -209.3008 ZZZZ= -130.9133 XXXY= -3.8690 XXXZ= -6.8397 YYYX= 3.3357 YYYZ= 8.3412 ZZZX= -1.3154 ZZZY= -0.4622 XXYY= -97.8898 XXZZ= -72.3650 YYZZ= -57.4640 XXYZ= -3.1682 YYXZ= 1.0228 ZZXY= -4.7089 N-N= 2.717107717304D+02 E-N=-1.351577580965D+03 KE= 3.417898218581D+02 B after Tr= 0.004805 0.023427 -0.004111 Rot= 0.999960 0.005246 -0.006826 -0.002385 Ang= 1.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,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,A6,3,D5,0 H,8,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 O,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53329755 B2=1.53689686 B3=1.42623195 B4=0.97762697 B5=1.0946494 B6=1.10048882 B7=1.42889756 B8=0.97623399 B9=1.09892922 B10=1.43320087 B11=0.97331409 B12=1.09897029 B13=1.09504825 A1=112.34224626 A2=110.11820614 A3=105.32431499 A4=110.11911544 A5=110.54965567 A6=108.4103729 A7=104.49619567 A8=108.92954606 A9=110.71409777 A10=104.59793823 A11=109.7573422 A12=111.24711591 D1=-73.12731118 D2=57.14892034 D3=170.27988038 D4=50.90140303 D5=-120.603711 D6=103.23850434 D7=121.5600014 D8=63.23014799 D9=61.87414894 D10=-174.7610561 D11=-54.92881498 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C3H8O3\BESSELMAN\26-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H8O3 gycerol\\0,1\ C,-0.0494865324,-0.0232427584,-0.0189937304\C,0.0097872319,-0.07589142 16,1.5122528618\C,1.4520462829,-0.0468393005,2.0424384593\O,2.08864152 12,-1.3001551276,1.8014332631\H,2.0294573454,-1.4384802185,0.835452984 2\H,1.4512334038,0.0881296363,3.1287349325\H,2.0114708121,0.7883908763 ,1.5946545955\O,-0.6233253368,-1.280767415,1.947213255\H,0.1155552582, -1.8743786654,2.1811233992\H,-0.549209437,0.7777667232,1.9202184604\O, 0.5736844345,-1.1804325473,-0.590513172\H,0.0434560325,-1.9296874593,- 0.2667613625\H,-1.0956021547,0.04825583,-0.3480313641\H,0.4931024498,0 .8449626758,-0.4075129588\\Version=ES64L-G16RevC.01\State=1-A\HF=-344. 7725488\RMSD=8.745e-09\RMSF=2.023e-05\Dipole=-0.1436854,0.4529068,-0.1 498386\Quadrupole=-2.466603,3.8461551,-1.3795521,0.5255493,0.8712934,1 .0024683\PG=C01 [X(C3H8O3)]\\@ The archive entry for this job was punched. A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 4 minutes 27.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 28.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 20:45:16 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" -------------- C3H8O3 gycerol -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0494865324,-0.0232427584,-0.0189937304 C,0,0.0097872319,-0.0758914216,1.5122528618 C,0,1.4520462829,-0.0468393005,2.0424384593 O,0,2.0886415212,-1.3001551276,1.8014332631 H,0,2.0294573454,-1.4384802185,0.8354529842 H,0,1.4512334038,0.0881296363,3.1287349325 H,0,2.0114708121,0.7883908763,1.5946545955 O,0,-0.6233253368,-1.280767415,1.947213255 H,0,0.1155552582,-1.8743786654,2.1811233992 H,0,-0.549209437,0.7777667232,1.9202184604 O,0,0.5736844345,-1.1804325473,-0.590513172 H,0,0.0434560325,-1.9296874593,-0.2667613625 H,0,-1.0956021547,0.04825583,-0.3480313641 H,0,0.4931024498,0.8449626758,-0.4075129588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.4332 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.099 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4289 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4262 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(4,5) 0.9776 calculate D2E/DX2 analytically ! ! R12 R(8,9) 0.9762 calculate D2E/DX2 analytically ! ! R13 R(11,12) 0.9733 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 110.7141 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.7573 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.2471 calculate D2E/DX2 analytically ! ! A4 A(11,1,13) 110.306 calculate D2E/DX2 analytically ! ! A5 A(11,1,14) 106.453 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.2915 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3422 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.4104 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 108.9295 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.07 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.5482 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 108.4594 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.1182 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 110.1191 calculate D2E/DX2 analytically ! ! A15 A(2,3,7) 110.5497 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 106.0438 calculate D2E/DX2 analytically ! ! A17 A(4,3,7) 111.7953 calculate D2E/DX2 analytically ! ! A18 A(6,3,7) 108.0947 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 105.3243 calculate D2E/DX2 analytically ! ! A20 A(2,8,9) 104.4962 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 104.5979 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 63.2301 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,8) -57.3736 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -175.2099 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -174.7611 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,8) 64.6352 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) -53.2011 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -54.9288 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -175.5325 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,10) 66.6312 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 61.8741 calculate D2E/DX2 analytically ! ! D11 D(13,1,11,12) -59.8126 calculate D2E/DX2 analytically ! ! D12 D(14,1,11,12) -177.0847 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -73.1273 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,6) 170.2799 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,7) 50.9014 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) 47.0951 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,6) -69.4977 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 171.1239 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) 165.6667 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,6) 49.0738 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,7) -70.3046 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) 103.2385 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,9) -19.3754 calculate D2E/DX2 analytically ! ! D24 D(10,2,8,9) -138.6259 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 57.1489 calculate D2E/DX2 analytically ! ! D26 D(6,3,4,5) 176.2604 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -66.1554 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 -0.049487 -0.023243 -0.018994 2 6 0 0.009787 -0.075891 1.512253 3 6 0 1.452046 -0.046839 2.042438 4 8 0 2.088642 -1.300155 1.801433 5 1 0 2.029457 -1.438480 0.835453 6 1 0 1.451233 0.088130 3.128735 7 1 0 2.011471 0.788391 1.594655 8 8 0 -0.623325 -1.280767 1.947213 9 1 0 0.115555 -1.874379 2.181123 10 1 0 -0.549209 0.777767 1.920218 11 8 0 0.573684 -1.180433 -0.590513 12 1 0 0.043456 -1.929687 -0.266761 13 1 0 -1.095602 0.048256 -0.348031 14 1 0 0.493102 0.844963 -0.407513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533298 0.000000 3 C 2.550424 1.536897 0.000000 4 O 3.084810 2.429832 1.426232 0.000000 5 H 2.656122 2.528591 1.930513 0.977627 0.000000 6 H 3.488948 2.172023 1.094649 2.023698 2.814964 7 H 2.740466 2.181860 1.100489 2.100176 2.352799 8 O 2.403462 1.428898 2.416364 2.715951 2.880649 9 H 2.880010 1.921752 2.268335 2.089729 2.379886 10 H 2.156822 1.098929 2.167934 3.360078 3.569032 11 O 1.433201 2.441233 2.998164 2.833873 2.054080 12 H 1.924723 2.569550 3.295701 2.975991 2.323868 13 H 1.098970 2.167477 3.494839 4.071587 3.657460 14 H 1.095048 2.183361 2.777975 3.467956 3.019845 6 7 8 9 10 6 H 0.000000 7 H 1.776973 0.000000 8 O 2.752030 3.368659 0.000000 9 H 2.556060 3.320961 0.976234 0.000000 10 H 2.436777 2.581315 2.060045 2.746609 0.000000 11 O 4.026431 3.273905 2.807660 2.893685 3.376271 12 H 4.193187 3.837434 2.401537 2.449571 3.530502 13 H 4.309973 3.738413 2.693974 3.400007 2.444522 14 H 3.741104 2.513427 3.363016 3.773380 2.551326 11 12 13 14 11 O 0.000000 12 H 0.973314 0.000000 13 H 2.086861 2.283926 0.000000 14 H 2.035242 2.814370 1.778275 0.000000 Stoichiometry C3H8O3 Framework group C1[X(C3H8O3)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303742 0.037880 0.618209 2 6 0 -0.010732 0.809013 0.449351 3 6 0 -1.243077 -0.077378 0.689536 4 8 0 -1.425151 -0.971782 -0.406379 5 1 0 -0.588781 -1.473721 -0.471931 6 1 0 -2.147304 0.538172 0.731113 7 1 0 -1.151605 -0.615387 1.645180 8 8 0 -0.061459 1.328586 -0.880769 9 1 0 -0.678269 0.735948 -1.351257 10 1 0 -0.021945 1.652877 1.153207 11 8 0 1.408107 -1.006004 -0.358254 12 1 0 1.406775 -0.542399 -1.214063 13 1 0 2.153755 0.728863 0.530137 14 1 0 1.355794 -0.447845 1.598256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788503 3.1739348 2.6153117 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7107717304 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 3.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134267/Gau-1821375.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17015487. 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) = -344.772548809 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 106 NOA= 25 NOB= 25 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 canonical form, NReq=17026368. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.50D-15 2.22D-09 XBig12= 2.60D+01 1.43D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.50D-15 2.22D-09 XBig12= 2.32D+00 2.65D-01. 42 vectors produced by pass 2 Test12= 4.50D-15 2.22D-09 XBig12= 2.71D-02 4.24D-02. 42 vectors produced by pass 3 Test12= 4.50D-15 2.22D-09 XBig12= 6.82D-05 1.37D-03. 42 vectors produced by pass 4 Test12= 4.50D-15 2.22D-09 XBig12= 7.67D-08 3.57D-05. 19 vectors produced by pass 5 Test12= 4.50D-15 2.22D-09 XBig12= 4.17D-11 8.83D-07. 3 vectors produced by pass 6 Test12= 4.50D-15 2.22D-09 XBig12= 2.08D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 42.71 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16498 -19.15178 -19.14814 -10.24160 -10.23950 Alpha occ. eigenvalues -- -10.23890 -1.05014 -1.02238 -1.00624 -0.76286 Alpha occ. eigenvalues -- -0.68331 -0.60770 -0.53175 -0.50718 -0.49201 Alpha occ. eigenvalues -- -0.48121 -0.44344 -0.42033 -0.40425 -0.36109 Alpha occ. eigenvalues -- -0.35873 -0.33336 -0.29710 -0.28661 -0.26243 Alpha virt. eigenvalues -- 0.05648 0.10045 0.11637 0.13112 0.14326 Alpha virt. eigenvalues -- 0.15079 0.15754 0.17456 0.18403 0.20563 Alpha virt. eigenvalues -- 0.23111 0.26935 0.27617 0.51662 0.53399 Alpha virt. eigenvalues -- 0.53910 0.58304 0.60374 0.62709 0.66737 Alpha virt. eigenvalues -- 0.67010 0.76227 0.79715 0.80140 0.80688 Alpha virt. eigenvalues -- 0.84830 0.85675 0.85839 0.90165 0.91559 Alpha virt. eigenvalues -- 0.93172 0.95601 0.99592 1.00270 1.04016 Alpha virt. eigenvalues -- 1.07235 1.09532 1.17423 1.21287 1.22097 Alpha virt. eigenvalues -- 1.22954 1.35599 1.42688 1.44748 1.46980 Alpha virt. eigenvalues -- 1.56615 1.63202 1.66088 1.68715 1.69605 Alpha virt. eigenvalues -- 1.70985 1.77381 1.83590 1.86575 1.93271 Alpha virt. eigenvalues -- 1.97412 2.03713 2.06853 2.11295 2.15639 Alpha virt. eigenvalues -- 2.21525 2.23713 2.28418 2.33343 2.34943 Alpha virt. eigenvalues -- 2.41939 2.44159 2.50033 2.51995 2.54631 Alpha virt. eigenvalues -- 2.65336 2.73080 2.81630 2.83922 2.88756 Alpha virt. eigenvalues -- 3.74993 3.77686 3.82460 4.25333 4.36495 Alpha virt. eigenvalues -- 4.55202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970408 0.316827 -0.033382 -0.005016 -0.004476 0.005368 2 C 0.316827 4.917616 0.338329 -0.043317 -0.003064 -0.035122 3 C -0.033382 0.338329 4.908860 0.255149 -0.032291 0.378560 4 O -0.005016 -0.043317 0.255149 8.262091 0.220620 -0.040809 5 H -0.004476 -0.003064 -0.032291 0.220620 0.364688 0.005825 6 H 0.005368 -0.035122 0.378560 -0.040809 0.005825 0.572459 7 H -0.005142 -0.044854 0.352703 -0.033034 -0.004788 -0.039546 8 O -0.062519 0.264515 -0.033710 -0.015916 0.000809 0.000046 9 H -0.001417 -0.040955 -0.020208 0.046152 -0.001968 -0.001255 10 H -0.057846 0.350392 -0.039635 0.003551 0.000195 -0.004772 11 O 0.245286 -0.041252 -0.002388 -0.013368 0.048289 -0.000095 12 H -0.039123 -0.005846 -0.001612 0.002382 -0.002745 -0.000033 13 H 0.364251 -0.042034 0.005307 -0.000181 0.000680 -0.000190 14 H 0.355968 -0.032646 -0.005774 0.000353 -0.000752 -0.000102 7 8 9 10 11 12 1 C -0.005142 -0.062519 -0.001417 -0.057846 0.245286 -0.039123 2 C -0.044854 0.264515 -0.040955 0.350392 -0.041252 -0.005846 3 C 0.352703 -0.033710 -0.020208 -0.039635 -0.002388 -0.001612 4 O -0.033034 -0.015916 0.046152 0.003551 -0.013368 0.002382 5 H -0.004788 0.000809 -0.001968 0.000195 0.048289 -0.002745 6 H -0.039546 0.000046 -0.001255 -0.004772 -0.000095 -0.000033 7 H 0.630814 0.002841 0.002101 0.002924 0.000074 -0.000084 8 O 0.002841 8.288898 0.226152 -0.041697 -0.007149 0.023810 9 H 0.002101 0.226152 0.377477 0.007021 0.002400 -0.000133 10 H 0.002924 -0.041697 0.007021 0.640885 0.003457 0.000680 11 O 0.000074 -0.007149 0.002400 0.003457 8.231168 0.228159 12 H -0.000084 0.023810 -0.000133 0.000680 0.228159 0.391391 13 H -0.000068 -0.000047 -0.000306 -0.001558 -0.033394 -0.005266 14 H 0.002673 0.003565 -0.000193 0.004860 -0.034882 0.008263 13 14 1 C 0.364251 0.355968 2 C -0.042034 -0.032646 3 C 0.005307 -0.005774 4 O -0.000181 0.000353 5 H 0.000680 -0.000752 6 H -0.000190 -0.000102 7 H -0.000068 0.002673 8 O -0.000047 0.003565 9 H -0.000306 -0.000193 10 H -0.001558 0.004860 11 O -0.033394 -0.034882 12 H -0.005266 0.008263 13 H 0.604591 -0.037299 14 H -0.037299 0.588106 Mulliken charges: 1 1 C -0.049186 2 C 0.101412 3 C -0.069908 4 O -0.638656 5 H 0.408981 6 H 0.159666 7 H 0.133388 8 O -0.649597 9 H 0.405133 10 H 0.131543 11 O -0.626305 12 H 0.400157 13 H 0.145513 14 H 0.147861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244187 2 C 0.232954 3 C 0.223146 4 O -0.229675 8 O -0.244464 11 O -0.226148 APT charges: 1 1 C 0.424467 2 C 0.387122 3 C 0.439500 4 O -0.634309 5 H 0.325974 6 H -0.038761 7 H -0.067839 8 O -0.628293 9 H 0.293959 10 H -0.063691 11 O -0.607791 12 H 0.271094 13 H -0.070100 14 H -0.031332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323036 2 C 0.323431 3 C 0.332900 4 O -0.308336 8 O -0.334334 11 O -0.336697 Electronic spatial extent (au): = 560.3742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5507 Y= 0.3157 Z= 1.0958 Tot= 1.2663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7410 YY= -40.9891 ZZ= -32.5936 XY= -0.4527 XZ= -1.2706 YZ= 1.8947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2998 YY= -3.5478 ZZ= 4.8476 XY= -0.4527 XZ= -1.2706 YZ= 1.8947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0473 YYY= -7.4764 ZZZ= -11.0889 XYY= -1.5913 XXY= 9.6572 XXZ= -0.6624 XZZ= 2.1017 YZZ= -3.5702 YYZ= 2.3307 XYZ= 1.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.5829 YYYY= -209.3008 ZZZZ= -130.9133 XXXY= -3.8690 XXXZ= -6.8397 YYYX= 3.3357 YYYZ= 8.3412 ZZZX= -1.3154 ZZZY= -0.4623 XXYY= -97.8898 XXZZ= -72.3650 YYZZ= -57.4640 XXYZ= -3.1682 YYXZ= 1.0228 ZZXY= -4.7089 N-N= 2.717107717304D+02 E-N=-1.351577570600D+03 KE= 3.417898167667D+02 Exact polarizability: 43.602 0.456 40.624 0.230 1.116 43.890 Approx polarizability: 55.012 0.683 57.922 1.156 1.458 62.325 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7477 0.0006 0.0006 0.0010 1.8433 10.7611 Low frequencies --- 134.7060 172.9861 256.5416 Diagonal vibrational polarizability: 52.8779956 27.8610735 17.9527726 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 A A A Frequencies -- 134.7059 172.9848 256.5409 Red. masses -- 3.2861 4.3895 4.8380 Frc consts -- 0.0351 0.0774 0.1876 IR Inten -- 16.5515 11.2729 7.3465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 0.10 -0.07 -0.06 -0.06 0.04 -0.04 -0.07 2 6 -0.02 -0.02 0.01 -0.02 0.05 -0.01 -0.01 -0.08 -0.06 3 6 -0.09 0.09 -0.00 -0.05 0.09 -0.09 -0.11 0.07 -0.06 4 8 -0.02 -0.07 0.12 0.23 -0.21 0.12 -0.23 -0.07 0.08 5 1 0.02 0.01 0.12 0.35 -0.03 0.27 -0.30 -0.18 0.09 6 1 -0.06 0.15 -0.19 -0.06 0.09 -0.45 -0.01 0.22 -0.19 7 1 -0.22 0.24 0.10 -0.25 0.35 0.09 -0.24 0.20 0.03 8 8 0.13 -0.12 -0.04 0.01 0.24 0.06 -0.06 0.18 0.05 9 1 0.06 -0.06 -0.03 0.16 0.21 -0.09 0.10 0.15 -0.12 10 1 -0.01 0.03 -0.05 0.03 -0.03 0.08 0.06 -0.18 0.06 11 8 0.06 0.19 -0.18 -0.14 -0.10 -0.04 0.34 -0.08 0.02 12 1 -0.11 0.45 -0.04 -0.02 -0.15 -0.07 0.53 -0.19 -0.03 13 1 -0.02 -0.11 0.45 -0.02 -0.13 -0.09 -0.05 0.08 0.01 14 1 -0.27 -0.37 -0.02 -0.09 -0.06 -0.06 0.02 0.01 -0.04 4 5 6 A A A Frequencies -- 305.4649 372.4427 466.1558 Red. masses -- 3.9559 1.8414 1.1960 Frc consts -- 0.2175 0.1505 0.1531 IR Inten -- 16.2813 17.2066 191.0714 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 -0.02 0.09 0.07 -0.06 -0.01 0.04 -0.03 2 6 0.01 -0.02 -0.01 0.00 -0.06 0.10 -0.02 0.00 0.02 3 6 0.04 -0.13 -0.05 -0.11 0.06 -0.04 -0.03 -0.01 0.02 4 8 -0.20 -0.17 0.04 0.03 0.02 -0.04 -0.02 -0.00 0.01 5 1 -0.24 -0.22 -0.05 -0.01 -0.07 0.16 0.05 0.12 -0.09 6 1 0.03 -0.14 0.09 -0.03 0.21 -0.32 -0.03 -0.02 0.04 7 1 0.18 -0.09 -0.04 -0.43 0.12 0.02 -0.02 -0.03 0.02 8 8 0.27 0.08 0.00 0.01 -0.10 0.08 0.05 -0.02 0.03 9 1 -0.03 0.47 -0.09 -0.01 -0.10 0.10 0.44 -0.35 -0.09 10 1 -0.17 -0.07 0.06 0.00 -0.05 0.09 -0.04 0.02 -0.00 11 8 -0.11 0.08 0.03 0.01 0.01 -0.01 -0.06 0.01 -0.03 12 1 -0.39 0.05 0.02 -0.35 -0.04 -0.04 0.76 -0.01 -0.03 13 1 -0.02 0.19 -0.22 -0.05 0.21 -0.36 -0.05 0.07 -0.14 14 1 0.22 0.23 0.02 0.43 0.17 -0.03 0.12 0.05 -0.03 7 8 9 A A A Frequencies -- 489.7431 559.6602 748.0998 Red. masses -- 1.8051 1.4690 1.4155 Frc consts -- 0.2551 0.2711 0.4667 IR Inten -- 57.9277 92.2458 42.6354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.07 -0.08 -0.01 -0.04 0.10 -0.02 0.06 2 6 -0.11 -0.01 0.01 -0.08 0.01 -0.01 0.00 -0.02 -0.01 3 6 -0.08 -0.01 0.07 -0.04 -0.03 0.07 -0.09 -0.02 0.04 4 8 0.06 0.05 0.03 0.04 0.06 -0.00 -0.02 -0.02 0.01 5 1 0.27 0.42 -0.19 -0.17 -0.33 0.35 0.32 0.58 -0.37 6 1 -0.15 -0.12 0.16 -0.12 -0.16 0.21 -0.09 -0.03 0.07 7 1 0.04 -0.03 0.06 0.13 -0.11 0.01 -0.05 -0.05 0.02 8 8 0.10 -0.03 -0.02 0.06 0.04 -0.01 -0.02 0.06 -0.05 9 1 -0.46 0.50 0.06 0.50 -0.29 -0.19 0.31 -0.19 -0.17 10 1 -0.04 -0.03 0.03 -0.02 0.04 -0.04 0.01 0.03 -0.09 11 8 0.07 -0.05 -0.01 0.06 -0.03 -0.02 0.01 -0.02 0.01 12 1 0.15 -0.10 -0.04 -0.43 -0.07 -0.04 -0.39 0.07 0.04 13 1 -0.18 0.11 -0.17 -0.15 0.07 -0.07 0.10 -0.03 -0.02 14 1 0.04 0.07 -0.05 -0.02 0.00 -0.04 0.16 -0.03 0.05 10 11 12 A A A Frequencies -- 803.3121 812.9708 924.5504 Red. masses -- 3.8545 2.1085 1.8450 Frc consts -- 1.4655 0.8211 0.9292 IR Inten -- 16.4719 37.6916 5.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.16 0.04 -0.05 0.04 -0.09 0.14 2 6 -0.01 0.39 0.14 -0.01 -0.03 -0.01 -0.12 0.00 0.01 3 6 -0.05 0.04 -0.03 0.16 0.08 -0.08 0.06 0.08 -0.11 4 8 -0.07 -0.13 -0.07 -0.04 -0.03 0.03 0.01 0.02 0.03 5 1 0.02 0.01 -0.12 0.17 0.36 -0.45 -0.06 -0.09 0.07 6 1 -0.25 -0.27 0.09 0.21 0.14 -0.06 -0.05 -0.11 0.13 7 1 0.17 -0.08 -0.13 0.23 0.16 -0.05 0.42 0.13 -0.12 8 8 0.02 -0.06 0.05 -0.00 -0.06 0.11 -0.02 0.00 -0.01 9 1 -0.08 -0.20 0.34 0.26 -0.24 -0.00 -0.05 0.06 -0.05 10 1 -0.00 0.48 0.05 -0.01 -0.11 0.09 -0.30 0.00 0.01 11 8 0.08 -0.11 -0.07 0.04 -0.01 0.01 0.00 -0.04 -0.05 12 1 -0.09 -0.18 -0.11 -0.36 -0.08 -0.03 0.09 0.26 0.11 13 1 0.21 -0.19 0.05 -0.23 0.11 -0.05 -0.18 0.12 -0.30 14 1 -0.05 -0.13 -0.08 -0.19 0.10 -0.02 0.57 0.01 0.15 13 14 15 A A A Frequencies -- 976.2784 992.6898 1065.5012 Red. masses -- 2.1313 2.3234 3.0846 Frc consts -- 1.1968 1.3489 2.0633 IR Inten -- 11.9872 33.9735 87.5238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.05 0.12 0.02 -0.05 -0.04 0.15 0.18 2 6 0.10 -0.01 0.00 -0.03 -0.04 -0.17 0.08 -0.02 -0.17 3 6 -0.04 0.11 0.06 -0.11 0.08 -0.08 -0.03 0.03 0.13 4 8 -0.01 -0.10 -0.09 0.02 0.00 0.01 -0.00 -0.05 -0.08 5 1 0.07 0.01 0.06 0.11 0.12 0.30 0.02 -0.06 0.13 6 1 -0.16 -0.09 0.27 -0.26 -0.17 0.39 0.03 0.12 0.07 7 1 0.22 -0.05 -0.07 0.48 -0.00 -0.18 -0.08 0.02 0.12 8 8 -0.01 0.02 -0.01 -0.00 -0.06 0.15 0.00 -0.01 0.10 9 1 -0.05 -0.05 0.11 0.03 0.10 -0.07 -0.04 0.13 -0.03 10 1 0.64 0.02 -0.02 -0.03 -0.10 -0.09 0.23 0.10 -0.29 11 8 -0.00 0.10 0.08 -0.03 0.04 0.04 0.00 -0.14 -0.15 12 1 0.05 0.18 0.12 -0.01 -0.16 -0.07 0.03 0.38 0.12 13 1 -0.29 0.09 -0.31 0.26 -0.10 0.24 -0.06 0.11 -0.08 14 1 0.25 0.09 0.05 -0.21 -0.10 -0.09 -0.15 0.52 0.36 16 17 18 A A A Frequencies -- 1099.9573 1116.9804 1212.9093 Red. masses -- 2.8299 1.9986 1.1094 Frc consts -- 2.0173 1.4692 0.9616 IR Inten -- 7.7742 93.0186 29.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.02 -0.01 0.13 0.05 0.02 -0.03 -0.06 2 6 -0.15 -0.04 -0.01 0.05 -0.10 0.14 -0.03 0.01 0.01 3 6 0.10 0.14 0.23 -0.03 0.10 -0.03 -0.01 0.02 0.02 4 8 -0.01 -0.10 -0.17 -0.00 -0.04 -0.03 0.00 -0.01 -0.02 5 1 0.01 -0.07 -0.07 0.14 0.12 0.33 0.02 0.01 0.04 6 1 0.17 0.24 0.01 0.04 0.16 0.40 0.02 0.06 0.07 7 1 0.02 0.35 0.34 0.22 -0.17 -0.21 0.06 0.10 0.06 8 8 0.01 0.00 0.00 -0.00 0.03 -0.11 0.01 0.00 -0.02 9 1 0.03 0.15 -0.20 -0.07 -0.13 0.16 0.01 -0.12 0.10 10 1 -0.38 0.05 -0.11 -0.03 -0.28 0.35 -0.29 -0.26 0.34 11 8 -0.02 0.02 0.02 -0.01 -0.05 -0.05 0.01 -0.00 0.01 12 1 0.02 -0.26 -0.12 0.03 -0.21 -0.14 0.00 0.39 0.21 13 1 0.07 0.02 0.19 -0.05 0.19 0.29 0.26 -0.35 -0.21 14 1 0.10 -0.34 -0.18 -0.13 -0.07 -0.04 -0.28 0.36 0.15 19 20 21 A A A Frequencies -- 1230.5291 1286.9980 1376.1808 Red. masses -- 1.0658 1.5129 1.4989 Frc consts -- 0.9509 1.4764 1.6725 IR Inten -- 22.1234 15.8197 2.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.05 0.03 -0.05 -0.09 0.04 0.02 2 6 0.01 -0.02 -0.01 -0.09 -0.06 0.14 0.12 -0.08 0.09 3 6 -0.02 0.00 0.02 0.04 0.06 -0.03 -0.05 -0.00 -0.02 4 8 0.01 0.02 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 5 1 -0.13 -0.16 -0.29 -0.09 -0.12 -0.18 -0.02 -0.03 -0.03 6 1 -0.32 -0.43 -0.24 -0.10 -0.15 -0.01 -0.11 -0.11 0.02 7 1 0.21 0.44 0.25 0.02 -0.06 -0.10 0.29 0.32 0.15 8 8 0.00 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 9 1 -0.03 -0.14 0.19 0.11 0.26 -0.48 0.00 0.09 -0.11 10 1 0.17 -0.21 0.22 0.48 0.21 -0.19 -0.36 0.30 -0.40 11 8 -0.01 -0.01 -0.01 -0.01 -0.03 -0.00 0.02 0.02 -0.00 12 1 -0.01 -0.04 -0.02 0.02 0.23 0.13 0.01 -0.17 -0.10 13 1 -0.05 0.15 0.15 0.13 -0.04 0.11 0.23 -0.41 -0.25 14 1 -0.04 -0.00 0.00 -0.30 0.18 0.05 0.06 0.01 -0.01 22 23 24 A A A Frequencies -- 1390.6546 1406.5242 1431.7405 Red. masses -- 1.2615 1.2354 1.2885 Frc consts -- 1.4374 1.4399 1.5562 IR Inten -- 6.2565 12.0741 34.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.03 -0.00 -0.08 0.06 -0.11 0.01 2 6 -0.05 0.05 0.01 0.03 -0.00 0.03 0.02 0.03 0.04 3 6 -0.03 -0.11 -0.03 -0.04 -0.06 -0.02 -0.00 -0.04 -0.02 4 8 -0.02 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 5 1 0.10 0.13 0.26 0.03 0.04 0.07 0.08 0.12 0.18 6 1 0.26 0.29 0.02 0.14 0.20 0.07 0.05 0.03 0.01 7 1 0.27 0.38 0.23 0.22 0.24 0.13 0.08 0.19 0.12 8 8 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.01 -0.00 9 1 0.05 0.08 -0.19 -0.03 -0.08 0.17 0.04 0.06 -0.13 10 1 0.50 -0.11 0.22 -0.16 0.23 -0.26 -0.12 0.09 -0.03 11 8 0.01 0.01 -0.00 -0.01 -0.05 0.03 -0.01 0.04 -0.03 12 1 0.00 -0.04 -0.02 0.01 0.47 0.29 0.01 -0.37 -0.23 13 1 0.15 -0.19 -0.04 -0.23 0.36 0.22 -0.27 0.31 0.05 14 1 0.18 -0.10 -0.04 -0.09 -0.17 -0.17 -0.33 0.49 0.33 25 26 27 A A A Frequencies -- 1454.0961 1480.8736 1522.9283 Red. masses -- 1.2933 1.2413 1.0882 Frc consts -- 1.6112 1.6038 1.4870 IR Inten -- 74.6665 77.4587 3.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.00 0.01 -0.00 -0.04 -0.02 -0.06 2 6 -0.12 -0.06 -0.00 -0.04 -0.04 0.01 0.00 -0.00 0.00 3 6 -0.02 -0.01 -0.02 0.10 -0.00 0.00 -0.02 0.01 0.04 4 8 0.02 -0.00 0.01 -0.06 0.01 -0.02 -0.01 0.00 0.00 5 1 -0.07 -0.12 -0.18 0.24 0.37 0.60 0.02 0.05 0.05 6 1 0.16 0.25 0.04 -0.16 -0.39 -0.31 0.01 0.06 -0.38 7 1 0.12 -0.02 -0.05 -0.11 0.01 0.03 0.27 -0.18 -0.11 8 8 0.04 0.05 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 9 1 -0.13 -0.30 0.60 -0.05 -0.11 0.22 0.01 0.01 -0.02 10 1 0.26 0.19 -0.32 0.08 0.09 -0.17 -0.06 0.01 -0.01 11 8 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 12 1 -0.01 -0.18 -0.11 0.01 0.07 0.04 -0.00 0.02 0.01 13 1 0.12 -0.14 -0.05 0.05 -0.06 -0.08 0.11 -0.10 0.58 14 1 -0.08 0.17 0.12 -0.06 -0.05 -0.04 0.46 0.36 0.12 28 29 30 A A A Frequencies -- 1537.5794 3020.9385 3033.1067 Red. masses -- 1.0919 1.0691 1.0695 Frc consts -- 1.5209 5.7484 5.7971 IR Inten -- 2.5815 41.6552 25.7700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.00 -0.00 0.00 -0.05 -0.03 -0.02 2 6 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.03 3 6 0.05 -0.01 -0.06 0.01 0.03 -0.07 0.00 -0.00 0.01 4 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 1 -0.05 -0.16 0.58 -0.22 0.16 -0.00 -0.01 0.00 0.00 7 1 -0.49 0.28 0.17 0.09 -0.48 0.80 -0.00 0.04 -0.06 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.04 0.07 0.00 0.00 0.01 0.00 0.01 0.00 10 1 0.02 0.02 -0.05 0.01 -0.14 -0.12 0.00 -0.38 -0.31 11 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 13 1 0.08 -0.08 0.35 -0.01 -0.01 0.00 0.62 0.51 -0.08 14 1 0.29 0.20 0.06 -0.00 0.02 -0.05 0.00 -0.15 0.28 31 32 33 A A A Frequencies -- 3049.9137 3106.9598 3110.4295 Red. masses -- 1.0828 1.0964 1.1008 Frc consts -- 5.9341 6.2357 6.2747 IR Inten -- 77.6871 31.2429 40.3330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.01 -0.02 0.03 0.02 0.05 -0.07 2 6 0.00 -0.06 -0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 0.01 -0.01 -0.06 0.05 -0.01 -0.03 0.03 -0.01 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 6 1 0.02 -0.01 -0.00 0.72 -0.49 -0.03 0.33 -0.23 -0.01 7 1 0.01 -0.10 0.16 0.01 -0.10 0.17 0.01 -0.08 0.13 8 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.01 0.66 0.52 0.00 -0.06 -0.05 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 13 1 0.37 0.30 -0.05 0.10 0.08 -0.01 -0.24 -0.18 0.02 14 1 0.00 -0.07 0.12 -0.02 0.18 -0.36 0.04 -0.38 0.75 34 35 36 A A A Frequencies -- 3621.0337 3643.6471 3703.2582 Red. masses -- 1.0655 1.0655 1.0650 Frc consts -- 8.2315 8.3345 8.6054 IR Inten -- 79.3571 91.2265 25.4398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.05 0.03 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 5 1 0.77 -0.50 -0.08 0.32 -0.20 -0.03 0.04 -0.02 -0.00 6 1 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 8 8 0.01 0.01 0.01 -0.04 -0.03 -0.03 0.00 0.00 0.00 9 1 -0.24 -0.22 -0.20 0.58 0.54 0.47 -0.01 -0.01 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.06 12 1 0.00 0.02 -0.05 -0.00 0.01 -0.01 -0.01 -0.45 0.89 13 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 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 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 92.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.149558 568.613200 690.067339 X 0.999959 0.002556 -0.008681 Y -0.002217 0.999243 0.038844 Z 0.008774 -0.038823 0.999208 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21015 0.15232 0.12552 Rotational constants (GHZ): 4.37885 3.17393 2.61531 Zero-point vibrational energy 316522.0 (Joules/Mol) 75.65056 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 193.81 248.89 369.11 439.50 535.86 (Kelvin) 670.69 704.63 805.23 1076.35 1155.79 1169.68 1330.22 1404.65 1428.26 1533.02 1582.59 1607.09 1745.11 1770.46 1851.70 1980.02 2000.84 2023.67 2059.96 2092.12 2130.65 2191.15 2212.23 4346.46 4363.96 4388.15 4470.22 4475.21 5209.86 5242.40 5328.16 Zero-point correction= 0.120557 (Hartree/Particle) Thermal correction to Energy= 0.127101 Thermal correction to Enthalpy= 0.128045 Thermal correction to Gibbs Free Energy= 0.090590 Sum of electronic and zero-point Energies= -344.651992 Sum of electronic and thermal Energies= -344.645448 Sum of electronic and thermal Enthalpies= -344.644504 Sum of electronic and thermal Free Energies= -344.681959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.757 23.807 78.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.471 Rotational 0.889 2.981 26.583 Vibrational 77.980 17.846 12.777 Vibration 1 0.613 1.919 2.878 Vibration 2 0.626 1.876 2.403 Vibration 3 0.666 1.752 1.685 Vibration 4 0.696 1.663 1.387 Vibration 5 0.744 1.529 1.070 Vibration 6 0.824 1.325 0.748 Vibration 7 0.846 1.273 0.684 Vibration 8 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.214582D-41 -41.668407 -95.945053 Total V=0 0.607918D+14 13.783845 31.738475 Vib (Bot) 0.429433D-54 -54.367105 -125.184885 Vib (Bot) 1 0.151159D+01 0.179435 0.413164 Vib (Bot) 2 0.116385D+01 0.065896 0.151731 Vib (Bot) 3 0.758398D+00 -0.120103 -0.276547 Vib (Bot) 4 0.620653D+00 -0.207151 -0.476984 Vib (Bot) 5 0.488007D+00 -0.311574 -0.717426 Vib (Bot) 6 0.363010D+00 -0.440082 -1.013325 Vib (Bot) 7 0.338632D+00 -0.470272 -1.082840 Vib (Bot) 8 0.277800D+00 -0.556268 -1.280854 Vib (V=0) 0.121660D+02 1.085147 2.498643 Vib (V=0) 1 0.209214D+01 0.320591 0.738188 Vib (V=0) 2 0.176670D+01 0.247164 0.569116 Vib (V=0) 3 0.140839D+01 0.148722 0.342445 Vib (V=0) 4 0.129700D+01 0.112940 0.260054 Vib (V=0) 5 0.119868D+01 0.078702 0.181219 Vib (V=0) 6 0.111788D+01 0.048395 0.111434 Vib (V=0) 7 0.110388D+01 0.042922 0.098832 Vib (V=0) 8 0.107199D+01 0.030191 0.069517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347113D+08 7.540471 17.362576 Rotational 0.143955D+06 5.158227 11.877257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003453 -0.000006731 0.000024447 2 6 -0.000006387 -0.000015696 -0.000010062 3 6 -0.000017205 -0.000009048 0.000029757 4 8 -0.000025010 -0.000050006 0.000037075 5 1 0.000009644 -0.000017918 -0.000065502 6 1 -0.000003361 0.000017366 -0.000004788 7 1 -0.000009526 0.000033631 0.000001212 8 8 0.000031549 0.000020981 -0.000009139 9 1 0.000018292 0.000021039 0.000006006 10 1 -0.000006998 0.000004586 0.000002234 11 8 -0.000013656 -0.000019048 -0.000007458 12 1 0.000024603 0.000019535 -0.000005387 13 1 -0.000003749 0.000005375 0.000000672 14 1 0.000005258 -0.000004066 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065502 RMS 0.000020229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067865 RMS 0.000023503 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 --- 0.00341 0.00488 0.00835 0.01096 0.02791 Eigenvalues --- 0.04333 0.04993 0.05137 0.05811 0.06236 Eigenvalues --- 0.07145 0.07364 0.10088 0.10569 0.12795 Eigenvalues --- 0.13538 0.16677 0.18438 0.19093 0.19770 Eigenvalues --- 0.22404 0.24306 0.25506 0.30208 0.32086 Eigenvalues --- 0.32338 0.32623 0.33658 0.33935 0.36112 Eigenvalues --- 0.38707 0.39527 0.42668 0.47953 0.48266 Eigenvalues --- 0.49612 Angle between quadratic step and forces= 69.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034099 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89751 -0.00001 0.00000 -0.00006 -0.00006 2.89745 R2 2.70836 0.00001 0.00000 0.00001 0.00001 2.70837 R3 2.07675 0.00000 0.00000 0.00002 0.00002 2.07677 R4 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 R5 2.90431 -0.00004 0.00000 -0.00003 -0.00003 2.90429 R6 2.70023 -0.00006 0.00000 -0.00013 -0.00013 2.70009 R7 2.07668 0.00001 0.00000 0.00003 0.00003 2.07671 R8 2.69519 0.00006 0.00000 0.00016 0.00016 2.69535 R9 2.06859 -0.00000 0.00000 -0.00002 -0.00002 2.06857 R10 2.07962 0.00002 0.00000 0.00004 0.00004 2.07967 R11 1.84745 0.00007 0.00000 0.00014 0.00014 1.84758 R12 1.84481 0.00000 0.00000 0.00003 0.00003 1.84485 R13 1.83930 -0.00003 0.00000 -0.00005 -0.00005 1.83925 A1 1.93233 0.00002 0.00000 0.00007 0.00007 1.93240 A2 1.91563 -0.00001 0.00000 0.00000 0.00000 1.91563 A3 1.94163 -0.00000 0.00000 -0.00004 -0.00004 1.94159 A4 1.92520 0.00000 0.00000 0.00003 0.00003 1.92524 A5 1.85796 -0.00001 0.00000 -0.00007 -0.00007 1.85789 A6 1.89004 0.00000 0.00000 -0.00000 -0.00000 1.89004 A7 1.96074 0.00001 0.00000 -0.00001 -0.00001 1.96073 A8 1.89212 0.00003 0.00000 0.00006 0.00006 1.89217 A9 1.90118 -0.00001 0.00000 -0.00000 -0.00000 1.90118 A10 1.90363 -0.00005 0.00000 -0.00028 -0.00028 1.90335 A11 1.91198 0.00002 0.00000 0.00011 0.00011 1.91209 A12 1.89297 0.00001 0.00000 0.00013 0.00013 1.89310 A13 1.92193 -0.00007 0.00000 -0.00025 -0.00025 1.92168 A14 1.92194 0.00001 0.00000 0.00004 0.00004 1.92198 A15 1.92946 0.00000 0.00000 0.00003 0.00003 1.92949 A16 1.85081 0.00003 0.00000 0.00008 0.00008 1.85089 A17 1.95120 0.00004 0.00000 0.00019 0.00019 1.95139 A18 1.88661 -0.00001 0.00000 -0.00009 -0.00009 1.88652 A19 1.83826 0.00003 0.00000 0.00002 0.00002 1.83828 A20 1.82380 -0.00005 0.00000 -0.00022 -0.00022 1.82358 A21 1.82558 0.00001 0.00000 -0.00000 -0.00000 1.82558 D1 1.10357 -0.00003 0.00000 -0.00019 -0.00019 1.10338 D2 -1.00136 0.00001 0.00000 0.00013 0.00013 -1.00123 D3 -3.05799 -0.00001 0.00000 -0.00006 -0.00006 -3.05804 D4 -3.05016 -0.00002 0.00000 -0.00010 -0.00010 -3.05026 D5 1.12810 0.00002 0.00000 0.00022 0.00022 1.12831 D6 -0.92853 0.00000 0.00000 0.00003 0.00003 -0.92850 D7 -0.95869 -0.00002 0.00000 -0.00013 -0.00013 -0.95881 D8 -3.06362 0.00002 0.00000 0.00019 0.00019 -3.06343 D9 1.16293 -0.00000 0.00000 0.00001 0.00001 1.16294 D10 1.07991 -0.00000 0.00000 -0.00056 -0.00056 1.07934 D11 -1.04393 -0.00001 0.00000 -0.00063 -0.00063 -1.04456 D12 -3.09071 -0.00000 0.00000 -0.00061 -0.00061 -3.09132 D13 -1.27631 -0.00001 0.00000 -0.00036 -0.00036 -1.27667 D14 2.97194 -0.00000 0.00000 -0.00033 -0.00033 2.97161 D15 0.88840 0.00000 0.00000 -0.00027 -0.00027 0.88813 D16 0.82197 -0.00000 0.00000 -0.00049 -0.00049 0.82148 D17 -1.21296 0.00000 0.00000 -0.00046 -0.00046 -1.21342 D18 2.98667 0.00001 0.00000 -0.00039 -0.00039 2.98628 D19 2.89143 -0.00001 0.00000 -0.00043 -0.00043 2.89100 D20 0.85650 -0.00001 0.00000 -0.00040 -0.00040 0.85610 D21 -1.22705 0.00000 0.00000 -0.00034 -0.00034 -1.22739 D22 1.80185 0.00000 0.00000 0.00043 0.00043 1.80229 D23 -0.33816 0.00001 0.00000 0.00058 0.00058 -0.33758 D24 -2.41948 0.00001 0.00000 0.00053 0.00053 -2.41895 D25 0.99744 0.00000 0.00000 0.00079 0.00079 0.99822 D26 3.07633 -0.00001 0.00000 0.00075 0.00075 3.07707 D27 -1.15463 0.00002 0.00000 0.00079 0.00079 -1.15384 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-7.518967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,11) 1.4332 -DE/DX = 0.0 ! ! R3 R(1,13) 1.099 -DE/DX = 0.0 ! ! R4 R(1,14) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4289 -DE/DX = -0.0001 ! ! R7 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4262 -DE/DX = 0.0001 ! ! R9 R(3,6) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 0.9776 -DE/DX = 0.0001 ! ! R12 R(8,9) 0.9762 -DE/DX = 0.0 ! ! R13 R(11,12) 0.9733 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.7141 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.7573 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2471 -DE/DX = 0.0 ! ! A4 A(11,1,13) 110.306 -DE/DX = 0.0 ! ! A5 A(11,1,14) 106.453 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.2915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3422 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4104 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.9295 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.07 -DE/DX = -0.0001 ! ! A11 A(3,2,10) 109.5482 -DE/DX = 0.0 ! ! A12 A(8,2,10) 108.4594 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.1182 -DE/DX = -0.0001 ! ! A14 A(2,3,6) 110.1191 -DE/DX = 0.0 ! ! A15 A(2,3,7) 110.5497 -DE/DX = 0.0 ! ! A16 A(4,3,6) 106.0438 -DE/DX = 0.0 ! ! A17 A(4,3,7) 111.7953 -DE/DX = 0.0 ! ! A18 A(6,3,7) 108.0947 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.3243 -DE/DX = 0.0 ! ! A20 A(2,8,9) 104.4962 -DE/DX = 0.0 ! ! A21 A(1,11,12) 104.5979 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 63.2301 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) -57.3736 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -175.2099 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -174.7611 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) 64.6352 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -53.2011 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -54.9288 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -175.5325 -DE/DX = 0.0 ! ! D9 D(14,1,2,10) 66.6312 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 61.8741 -DE/DX = 0.0 ! ! D11 D(13,1,11,12) -59.8126 -DE/DX = 0.0 ! ! D12 D(14,1,11,12) -177.0847 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -73.1273 -DE/DX = 0.0 ! ! D14 D(1,2,3,6) 170.2799 -DE/DX = 0.0 ! ! D15 D(1,2,3,7) 50.9014 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) 47.0951 -DE/DX = 0.0 ! ! D17 D(8,2,3,6) -69.4977 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) 171.1239 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) 165.6667 -DE/DX = 0.0 ! ! D20 D(10,2,3,6) 49.0738 -DE/DX = 0.0 ! ! D21 D(10,2,3,7) -70.3046 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) 103.2385 -DE/DX = 0.0 ! ! D23 D(3,2,8,9) -19.3754 -DE/DX = 0.0 ! ! D24 D(10,2,8,9) -138.6259 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 57.1489 -DE/DX = 0.0 ! ! D26 D(6,3,4,5) 176.2604 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -66.1554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.498218D+00 0.126634D+01 0.422407D+01 x -0.143686D+00 -0.365213D+00 -0.121822D+01 y 0.452906D+00 0.115117D+01 0.383990D+01 z -0.149839D+00 -0.380852D+00 -0.127039D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.427053D+02 0.632828D+01 0.704116D+01 aniso 0.378541D+01 0.560940D+00 0.624130D+00 xx 0.416595D+02 0.617329D+01 0.686872D+01 yx -0.514409D+00 -0.762275D-01 -0.848145D-01 yy 0.442091D+02 0.655111D+01 0.728909D+01 zx 0.165201D+01 0.244803D+00 0.272380D+00 zy -0.180665D-01 -0.267717D-02 -0.297876D-02 zz 0.422474D+02 0.626043D+01 0.696566D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08603745 0.06749522 -0.00216300 6 -0.83576575 -2.54926282 -0.99517015 6 1.43754857 -4.02939713 -2.03261177 8 2.21759927 -2.99410313 -4.39560232 1 2.58667962 -1.21681363 -4.05197029 1 0.89548979 -5.98820822 -2.41769085 1 2.98927289 -4.04885715 -0.64819761 8 -2.65163828 -2.22495871 -2.96713593 1 -1.69821463 -2.49910945 -4.52250298 1 -1.72176776 -3.62549490 0.54408457 8 0.88700887 1.60943193 -2.00486376 1 -0.51272734 1.77158971 -3.18700464 1 -1.72994459 0.98190584 0.87779441 1 1.41616724 -0.07008632 1.41439119 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.498218D+00 0.126634D+01 0.422407D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.498218D+00 0.126634D+01 0.422407D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.427053D+02 0.632828D+01 0.704116D+01 aniso 0.378541D+01 0.560940D+00 0.624130D+00 xx 0.407280D+02 0.603527D+01 0.671514D+01 yx -0.114505D+01 -0.169679D+00 -0.188793D+00 yy 0.430022D+02 0.637227D+01 0.709011D+01 zx -0.211510D+00 -0.313426D-01 -0.348733D-01 zy -0.981633D-01 -0.145463D-01 -0.161849D-01 zz 0.443858D+02 0.657729D+01 0.731822D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C3H8O3\BESSELMAN\26-Apr-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H8O3 gycerol\\0,1\C,-0.0494865324,-0.0232427584,-0.0189937304\C, 0.0097872319,-0.0758914216,1.5122528618\C,1.4520462829,-0.0468393005,2 .0424384593\O,2.0886415212,-1.3001551276,1.8014332631\H,2.0294573454,- 1.4384802185,0.8354529842\H,1.4512334038,0.0881296363,3.1287349325\H,2 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IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 2 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 35.7 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 20:47:52 2024.