Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199163/Gau-1606214.inp" -scrdir="/scratch/webmo-1704971/199163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1606215. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C3H6O2 methyl formate --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.51538 B2 1.21025 B3 1.36425 B4 1.41352 B5 1.11531 B6 1.11672 B7 1.11672 B8 1.11358 B9 1.11379 B10 1.11358 A1 124.79813 A2 110.32405 A3 116.16518 A4 107.97364 A5 110.03773 A6 110.03773 A7 110.49318 A8 110.5535 A9 110.49318 D1 180. D2 180. D3 -180. D4 -61.42225 D5 61.42225 D6 -119.79926 D7 0. D8 119.79926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 estimate D2E/DX2 ! ! R2 R(1,9) 1.1136 estimate D2E/DX2 ! ! R3 R(1,10) 1.1138 estimate D2E/DX2 ! ! R4 R(1,11) 1.1136 estimate D2E/DX2 ! ! R5 R(2,3) 1.2103 estimate D2E/DX2 ! ! R6 R(2,4) 1.3642 estimate D2E/DX2 ! ! R7 R(4,5) 1.4135 estimate D2E/DX2 ! ! R8 R(5,6) 1.1153 estimate D2E/DX2 ! ! R9 R(5,7) 1.1167 estimate D2E/DX2 ! ! R10 R(5,8) 1.1167 estimate D2E/DX2 ! ! A1 A(2,1,9) 110.4932 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.5535 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.4932 estimate D2E/DX2 ! ! A4 A(9,1,10) 108.2382 estimate D2E/DX2 ! ! A5 A(9,1,11) 108.7514 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.2382 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.7981 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.3241 estimate D2E/DX2 ! ! A9 A(3,2,4) 124.8778 estimate D2E/DX2 ! ! A10 A(2,4,5) 116.1652 estimate D2E/DX2 ! ! A11 A(4,5,6) 107.9736 estimate D2E/DX2 ! ! A12 A(4,5,7) 110.0377 estimate D2E/DX2 ! ! A13 A(4,5,8) 110.0377 estimate D2E/DX2 ! ! A14 A(6,5,7) 108.7677 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.7677 estimate D2E/DX2 ! ! A16 A(7,5,8) 111.1792 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -119.7993 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 60.2007 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 119.7993 estimate D2E/DX2 ! ! D6 D(11,1,2,4) -60.2007 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(2,4,5,6) 180.0 estimate D2E/DX2 ! ! D10 D(2,4,5,7) -61.4222 estimate D2E/DX2 ! ! D11 D(2,4,5,8) 61.4222 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= 47 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 1.515379 3 8 0 0.993819 0.000000 2.206053 4 8 0 -1.279313 0.000000 1.989222 5 6 0 -1.423167 0.000000 3.395399 6 1 0 -2.513569 0.000000 3.629809 7 1 0 -0.962863 -0.921310 3.827120 8 1 0 -0.962863 0.921310 3.827120 9 1 0 -0.518382 0.905174 -0.389858 10 1 0 1.042895 0.000000 -0.391033 11 1 0 -0.518382 -0.905174 -0.389858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515379 0.000000 3 O 2.419575 1.210251 0.000000 4 O 2.365089 1.364246 2.283450 0.000000 5 C 3.681595 2.357940 2.693764 1.413517 0.000000 6 H 4.415149 3.284637 3.785346 2.053025 1.115313 7 H 4.052501 2.668345 2.702827 2.080101 1.116724 8 H 4.052501 2.668345 2.702827 2.080101 1.116724 9 H 1.113575 2.172093 3.137650 2.656760 3.995766 10 H 1.113794 2.173025 2.597549 3.325397 4.518687 11 H 1.113575 2.172093 3.137650 2.656760 3.995766 6 7 8 9 10 6 H 0.000000 7 H 1.814505 0.000000 8 H 1.814505 1.842619 0.000000 9 H 4.577972 4.616980 4.240368 0.000000 10 H 5.368017 4.760745 4.760745 1.804697 0.000000 11 H 4.577972 4.240368 4.616980 1.810348 1.804697 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666532 1.744887 0.000000 2 6 0 0.151885 0.469518 0.000000 3 8 0 1.361315 0.424970 -0.000000 4 8 0 -0.668897 -0.620201 0.000000 5 6 0 -0.030527 -1.881356 -0.000000 6 1 0 -0.821630 -2.667537 -0.000000 7 1 0 0.590033 -1.996101 -0.921310 8 1 0 0.590033 -1.996101 0.921310 9 1 0 -1.313364 1.793033 0.905174 10 1 0 0.000000 2.637228 0.000000 11 1 0 -1.313364 1.793033 -0.905174 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9993355 4.1162287 3.0336033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2470969682 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 5.13D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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") (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 of the initial guess is 1-A'. 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) = -268.477775526 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0047 ********************************************************************** 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') 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") (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 -- -19.17654 -19.11983 -10.31059 -10.23424 -10.19136 Alpha occ. eigenvalues -- -1.11305 -1.03022 -0.77258 -0.70245 -0.57418 Alpha occ. eigenvalues -- -0.50400 -0.49651 -0.48747 -0.43740 -0.42464 Alpha occ. eigenvalues -- -0.40452 -0.37798 -0.36342 -0.31521 -0.28772 Alpha virt. eigenvalues -- -0.00723 -0.00022 0.01440 0.04023 0.04044 Alpha virt. eigenvalues -- 0.04714 0.06202 0.06782 0.07933 0.09497 Alpha virt. eigenvalues -- 0.10590 0.11521 0.14140 0.14614 0.15011 Alpha virt. eigenvalues -- 0.15509 0.17848 0.18622 0.20149 0.22304 Alpha virt. eigenvalues -- 0.22535 0.24801 0.24932 0.26767 0.28116 Alpha virt. eigenvalues -- 0.29966 0.31459 0.32527 0.33390 0.35130 Alpha virt. eigenvalues -- 0.41186 0.41769 0.43947 0.44848 0.46391 Alpha virt. eigenvalues -- 0.51322 0.52295 0.53348 0.55134 0.56754 Alpha virt. eigenvalues -- 0.58564 0.59501 0.60538 0.64373 0.64932 Alpha virt. eigenvalues -- 0.66639 0.69980 0.75833 0.76946 0.78760 Alpha virt. eigenvalues -- 0.81659 0.86024 0.91772 0.93907 0.96374 Alpha virt. eigenvalues -- 1.00756 1.02233 1.07412 1.09484 1.10031 Alpha virt. eigenvalues -- 1.16143 1.16313 1.16725 1.16814 1.20014 Alpha virt. eigenvalues -- 1.21809 1.27566 1.33916 1.41745 1.42547 Alpha virt. eigenvalues -- 1.43127 1.44463 1.53574 1.55194 1.58914 Alpha virt. eigenvalues -- 1.64801 1.67160 1.67177 1.80227 1.83631 Alpha virt. eigenvalues -- 1.85561 1.91244 1.91639 1.95245 2.02650 Alpha virt. eigenvalues -- 2.04357 2.12102 2.12984 2.16740 2.21053 Alpha virt. eigenvalues -- 2.22414 2.23536 2.28292 2.33202 2.34933 Alpha virt. eigenvalues -- 2.39295 2.43403 2.46305 2.54956 2.60436 Alpha virt. eigenvalues -- 2.62059 2.65888 2.68264 2.74196 2.82338 Alpha virt. eigenvalues -- 2.84216 2.96697 3.08901 3.11954 3.17895 Alpha virt. eigenvalues -- 3.20840 3.24195 3.26806 3.29803 3.33298 Alpha virt. eigenvalues -- 3.39311 3.41230 3.47052 3.51252 3.52805 Alpha virt. eigenvalues -- 3.56948 3.64910 3.72182 3.86699 3.92263 Alpha virt. eigenvalues -- 4.11578 4.14202 4.15650 4.18973 4.33617 Alpha virt. eigenvalues -- 4.97920 5.05242 5.24081 5.36985 5.71820 Alpha virt. eigenvalues -- 6.04302 6.76656 6.85892 6.93156 6.99210 Alpha virt. eigenvalues -- 6.99583 7.11089 7.20874 7.23971 7.41730 Alpha virt. eigenvalues -- 7.47161 23.91473 23.94280 24.07861 49.95716 Alpha virt. eigenvalues -- 49.99071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345550 0.097742 -0.004920 -0.141543 -0.044169 0.005323 2 C 0.097742 4.890521 0.405448 0.254547 -0.089187 0.008627 3 O -0.004920 0.405448 8.152447 -0.085946 -0.015843 0.002062 4 O -0.141543 0.254547 -0.085946 8.256475 0.186472 -0.047775 5 C -0.044169 -0.089187 -0.015843 0.186472 4.849680 0.399123 6 H 0.005323 0.008627 0.002062 -0.047775 0.399123 0.561435 7 H 0.000365 -0.005877 -0.001685 -0.035851 0.417111 -0.030322 8 H 0.000365 -0.005877 -0.001685 -0.035851 0.417111 -0.030322 9 H 0.383155 -0.022004 0.000368 0.001621 0.001481 -0.000017 10 H 0.456488 -0.078398 0.000491 0.005675 -0.001622 0.000009 11 H 0.383155 -0.022004 0.000368 0.001621 0.001481 -0.000017 7 8 9 10 11 1 C 0.000365 0.000365 0.383155 0.456488 0.383155 2 C -0.005877 -0.005877 -0.022004 -0.078398 -0.022004 3 O -0.001685 -0.001685 0.000368 0.000491 0.000368 4 O -0.035851 -0.035851 0.001621 0.005675 0.001621 5 C 0.417111 0.417111 0.001481 -0.001622 0.001481 6 H -0.030322 -0.030322 -0.000017 0.000009 -0.000017 7 H 0.548994 -0.031771 -0.000050 0.000023 0.000065 8 H -0.031771 0.548994 0.000065 0.000023 -0.000050 9 H -0.000050 0.000065 0.542349 -0.026218 -0.024333 10 H 0.000023 0.000023 -0.026218 0.519538 -0.026218 11 H 0.000065 -0.000050 -0.024333 -0.026218 0.542349 Mulliken charges: 1 1 C -0.481513 2 C 0.566460 3 O -0.451104 4 O -0.359446 5 C -0.121638 6 H 0.131874 7 H 0.138998 8 H 0.138998 9 H 0.143581 10 H 0.150209 11 H 0.143581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044142 2 C 0.566460 3 O -0.451104 4 O -0.359446 5 C 0.288232 Electronic spatial extent (au): = 435.4759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8739 Y= -0.4649 Z= 0.0000 Tot= 1.9307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5393 YY= -24.9850 ZZ= -29.5588 XY= -2.2479 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5116 YY= 5.0426 ZZ= 0.4689 XY= -2.2479 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5378 YYY= -5.2841 ZZZ= 0.0000 XYY= -1.7987 XXY= -1.6612 XXZ= -0.0000 XZZ= 0.2817 YZZ= -0.3684 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.1550 YYYY= -360.4593 ZZZZ= -42.9366 XXXY= 7.5251 XXXZ= -0.0000 YYYX= 16.3316 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.8683 XXZZ= -29.9023 YYZZ= -70.4908 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0228 N-N= 1.802470969682D+02 E-N=-9.892971629694D+02 KE= 2.672340374514D+02 Symmetry A' KE= 2.548450131889D+02 Symmetry A" KE= 1.238902426254D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004715519 -0.000000000 -0.012819995 2 6 0.004123667 -0.000000000 -0.003927210 3 8 -0.013764124 0.000000000 -0.002288152 4 8 0.008182014 -0.000000000 -0.012322016 5 6 -0.003753240 -0.000000000 0.026428308 6 1 0.015267012 -0.000000000 -0.007388911 7 1 -0.004269977 0.015332043 -0.003449398 8 1 -0.004269977 -0.015332043 -0.003449398 9 1 0.003840313 -0.012213899 0.005296188 10 1 -0.013911521 0.000000000 0.008624398 11 1 0.003840313 0.012213899 0.005296188 ------------------------------------------------------------------- Cartesian Forces: Max 0.026428308 RMS 0.009235914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016479007 RMS 0.007521092 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.00964 0.01513 0.02165 0.07207 Eigenvalues --- 0.07227 0.10274 0.10608 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30816 0.31898 0.31898 Eigenvalues --- 0.32044 0.32202 0.32224 0.32224 0.43452 Eigenvalues --- 0.52098 0.99837 RFO step: Lambda=-6.40421157D-03 EMin= 5.62516345D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02943575 RMS(Int)= 0.00039761 Iteration 2 RMS(Cart)= 0.00045051 RMS(Int)= 0.00006902 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006902 ClnCor: largest displacement from symmetrization is 1.61D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 -0.00640 0.00000 -0.02034 -0.02034 2.84332 R2 2.10435 -0.01357 0.00000 -0.04129 -0.04129 2.06306 R3 2.10477 -0.01605 0.00000 -0.04888 -0.04888 2.05588 R4 2.10435 -0.01357 0.00000 -0.04129 -0.04129 2.06306 R5 2.28704 -0.01261 0.00000 -0.01255 -0.01255 2.27449 R6 2.57805 -0.01052 0.00000 -0.01996 -0.01996 2.55810 R7 2.67116 0.01178 0.00000 0.02671 0.02671 2.69787 R8 2.10764 -0.01648 0.00000 -0.05042 -0.05042 2.05722 R9 2.11030 -0.01574 0.00000 -0.04838 -0.04838 2.06192 R10 2.11030 -0.01574 0.00000 -0.04838 -0.04838 2.06192 A1 1.92847 -0.00037 0.00000 -0.00447 -0.00452 1.92395 A2 1.92952 -0.00369 0.00000 -0.01768 -0.01768 1.91184 A3 1.92847 -0.00037 0.00000 -0.00447 -0.00452 1.92395 A4 1.88911 0.00292 0.00000 0.02193 0.02193 1.91104 A5 1.89807 -0.00126 0.00000 -0.01622 -0.01632 1.88175 A6 1.88911 0.00292 0.00000 0.02193 0.02193 1.91104 A7 2.17814 0.00534 0.00000 0.02081 0.02081 2.19895 A8 1.92552 0.00299 0.00000 0.01168 0.01168 1.93720 A9 2.17953 -0.00833 0.00000 -0.03249 -0.03249 2.14704 A10 2.02746 -0.00177 0.00000 -0.00692 -0.00692 2.02054 A11 1.88450 -0.00643 0.00000 -0.03706 -0.03689 1.84761 A12 1.92052 0.00365 0.00000 0.02109 0.02116 1.94168 A13 1.92052 0.00365 0.00000 0.02109 0.02116 1.94168 A14 1.89836 0.00207 0.00000 0.01405 0.01423 1.91258 A15 1.89836 0.00207 0.00000 0.01405 0.01423 1.91258 A16 1.94044 -0.00510 0.00000 -0.03359 -0.03361 1.90683 D1 -2.09089 -0.00103 0.00000 -0.01307 -0.01303 -2.10392 D2 1.05070 -0.00103 0.00000 -0.01307 -0.01303 1.03767 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09089 0.00103 0.00000 0.01307 0.01303 2.10392 D6 -1.05070 0.00103 0.00000 0.01307 0.01303 -1.03767 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.07202 0.00076 0.00000 0.00700 0.00683 -1.06519 D11 1.07202 -0.00076 0.00000 -0.00700 -0.00683 1.06519 Item Value Threshold Converged? Maximum Force 0.016479 0.000450 NO RMS Force 0.007521 0.000300 NO Maximum Displacement 0.071151 0.001800 NO RMS Displacement 0.029413 0.001200 NO Predicted change in Energy=-3.273574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000572 0.000000 -0.004212 2 6 0 -0.011828 0.000000 1.500355 3 8 0 0.956167 -0.000000 2.215661 4 8 0 -1.279614 0.000000 1.974893 5 6 0 -1.410183 0.000000 3.396559 6 1 0 -2.480194 0.000000 3.597052 7 1 0 -0.955875 -0.889697 3.835410 8 1 0 -0.955875 0.889697 3.835410 9 1 0 -0.516900 0.882196 -0.386073 10 1 0 1.028804 -0.000000 -0.359630 11 1 0 -0.516900 -0.882196 -0.386073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504618 0.000000 3 O 2.416815 1.203610 0.000000 4 O 2.357060 1.353686 2.248708 0.000000 5 C 3.681775 2.356053 2.644643 1.427649 0.000000 6 H 4.373019 3.238668 3.703623 2.018116 1.088633 7 H 4.055742 2.671192 2.659146 2.087556 1.091122 8 H 4.055742 2.671192 2.659146 2.087556 1.091122 9 H 1.091725 2.142890 3.117245 2.633280 3.985540 10 H 1.087927 2.131305 2.576315 3.283107 4.478573 11 H 1.091725 2.142890 3.117245 2.633280 3.985540 6 7 8 9 10 6 H 0.000000 7 H 1.780990 0.000000 8 H 1.780990 1.779394 0.000000 9 H 4.527480 4.599263 4.244252 0.000000 10 H 5.288516 4.725344 4.725344 1.779935 0.000000 11 H 4.527480 4.244252 4.599263 1.764391 1.779935 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130078 1.490411 0.000000 2 6 0 -0.000000 0.497034 -0.000000 3 8 0 1.174196 0.761497 -0.000000 4 8 0 -0.470157 -0.772383 0.000000 5 6 0 0.519923 -1.800936 0.000000 6 1 0 -0.028200 -2.741511 0.000000 7 1 0 1.149030 -1.744268 -0.889697 8 1 0 1.149030 -1.744268 0.889697 9 1 0 -1.757382 1.348689 0.882196 10 1 0 -0.726478 2.500703 -0.000000 11 1 0 -1.757382 1.348689 -0.882196 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2559814 4.1561898 3.0713770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5765372770 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.989782 -0.000000 0.000000 -0.142586 Ang= -16.39 deg. Initial guess orbital symmetries: Occupied (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") (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -268.481135904 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002159319 -0.000000000 -0.001500552 2 6 -0.002890667 0.000000000 0.000397733 3 8 0.002268736 -0.000000000 0.000141167 4 8 0.001134441 -0.000000000 -0.004673076 5 6 -0.003580580 0.000000000 0.007671256 6 1 0.000224551 -0.000000000 -0.001090685 7 1 0.001099884 0.000707499 -0.001227357 8 1 0.001099884 -0.000707499 -0.001227357 9 1 -0.000666137 -0.000446111 0.000423857 10 1 -0.000183295 0.000000000 0.000661158 11 1 -0.000666137 0.000446111 0.000423857 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671256 RMS 0.001947631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004214342 RMS 0.001067402 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.36D-03 DEPred=-3.27D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5023D-01 Trust test= 1.03D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00942 0.01513 0.02165 0.07238 Eigenvalues --- 0.07316 0.09989 0.10693 0.15495 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16539 0.24985 Eigenvalues --- 0.25000 0.25562 0.30846 0.31661 0.31898 Eigenvalues --- 0.32049 0.32196 0.32224 0.32396 0.42737 Eigenvalues --- 0.52160 1.00780 RFO step: Lambda=-1.91659479D-04 EMin= 5.62516345D-03 Quartic linear search produced a step of 0.03074. Iteration 1 RMS(Cart)= 0.00547643 RMS(Int)= 0.00005983 Iteration 2 RMS(Cart)= 0.00004222 RMS(Int)= 0.00003872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003872 ClnCor: largest displacement from symmetrization is 5.25D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84332 -0.00000 -0.00063 0.00006 -0.00057 2.84275 R2 2.06306 -0.00019 -0.00127 -0.00049 -0.00175 2.06131 R3 2.05588 -0.00039 -0.00150 -0.00109 -0.00259 2.05329 R4 2.06306 -0.00019 -0.00127 -0.00049 -0.00175 2.06131 R5 2.27449 0.00191 -0.00039 0.00199 0.00161 2.27610 R6 2.55810 -0.00017 -0.00061 -0.00029 -0.00090 2.55719 R7 2.69787 0.00421 0.00082 0.00992 0.01074 2.70861 R8 2.05722 -0.00042 -0.00155 -0.00119 -0.00274 2.05447 R9 2.06192 -0.00061 -0.00149 -0.00182 -0.00331 2.05861 R10 2.06192 -0.00061 -0.00149 -0.00182 -0.00331 2.05861 A1 1.92395 -0.00049 -0.00014 -0.00409 -0.00425 1.91970 A2 1.91184 -0.00037 -0.00054 -0.00036 -0.00090 1.91094 A3 1.92395 -0.00049 -0.00014 -0.00409 -0.00425 1.91970 A4 1.91104 0.00076 0.00067 0.00670 0.00737 1.91841 A5 1.88175 -0.00016 -0.00050 -0.00475 -0.00529 1.87646 A6 1.91104 0.00076 0.00067 0.00670 0.00737 1.91841 A7 2.19895 -0.00134 0.00064 -0.00559 -0.00495 2.19400 A8 1.93720 -0.00014 0.00036 -0.00060 -0.00024 1.93696 A9 2.14704 0.00147 -0.00100 0.00619 0.00519 2.15222 A10 2.02054 0.00028 -0.00021 0.00117 0.00095 2.02150 A11 1.84761 -0.00039 -0.00113 0.00015 -0.00100 1.84661 A12 1.94168 -0.00157 0.00065 -0.01150 -0.01092 1.93075 A13 1.94168 -0.00157 0.00065 -0.01150 -0.01092 1.93075 A14 1.91258 0.00173 0.00044 0.01349 0.01392 1.92650 A15 1.91258 0.00173 0.00044 0.01349 0.01392 1.92650 A16 1.90683 0.00016 -0.00103 -0.00314 -0.00431 1.90252 D1 -2.10392 -0.00040 -0.00040 -0.00549 -0.00587 -2.10979 D2 1.03767 -0.00040 -0.00040 -0.00549 -0.00587 1.03180 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10392 0.00040 0.00040 0.00549 0.00587 2.10979 D6 -1.03767 0.00040 0.00040 0.00549 0.00587 -1.03180 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -1.06519 0.00100 0.00021 0.01009 0.01019 -1.05500 D11 1.06519 -0.00100 -0.00021 -0.01009 -0.01019 1.05500 Item Value Threshold Converged? Maximum Force 0.004214 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.011674 0.001800 NO RMS Displacement 0.005486 0.001200 NO Predicted change in Energy=-9.941379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002704 0.000000 -0.003388 2 6 0 -0.012115 0.000000 1.500856 3 8 0 0.958947 -0.000000 2.213431 4 8 0 -1.280328 0.000000 1.972878 5 6 0 -1.415421 0.000000 3.399831 6 1 0 -2.484759 0.000000 3.595991 7 1 0 -0.950948 -0.886909 3.829232 8 1 0 -0.950948 0.886909 3.829232 9 1 0 -0.519742 0.879742 -0.381466 10 1 0 1.030528 -0.000000 -0.355780 11 1 0 -0.519742 -0.879742 -0.381466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504317 0.000000 3 O 2.414268 1.204460 0.000000 4 O 2.356226 1.353207 2.252159 0.000000 5 C 3.686866 2.361223 2.654273 1.433333 0.000000 6 H 4.375272 3.240920 3.710873 2.021175 1.087181 7 H 4.047844 2.662584 2.654264 2.083543 1.089371 8 H 4.047844 2.662584 2.654264 2.083543 1.089371 9 H 1.090797 2.138870 3.113512 2.625904 3.984268 10 H 1.086556 2.129366 2.570208 3.280656 4.481883 11 H 1.090797 2.138870 3.113512 2.625904 3.984268 6 7 8 9 10 6 H 0.000000 7 H 1.787060 0.000000 8 H 1.787060 1.773818 0.000000 9 H 4.522765 4.586608 4.232726 0.000000 10 H 5.289020 4.714571 4.714571 1.782679 0.000000 11 H 4.522765 4.232726 4.586608 1.759483 1.782679 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128973 1.490605 -0.000000 2 6 0 0.000000 0.496427 -0.000000 3 8 0 1.173941 0.765846 -0.000000 4 8 0 -0.471421 -0.772010 0.000000 5 6 0 0.520451 -1.806724 0.000000 6 1 0 -0.029831 -2.744355 0.000000 7 1 0 1.149005 -1.735732 -0.886909 8 1 0 1.149005 -1.735732 0.886909 9 1 0 -1.756560 1.342191 0.879742 10 1 0 -0.724080 2.498903 -0.000000 11 1 0 -1.756560 1.342191 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2438831 4.1514068 3.0669838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4971841729 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000206 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (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") (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') 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) = -268.481255284 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599918 -0.000000000 -0.000259210 2 6 -0.001729004 0.000000000 0.000444163 3 8 0.000729300 -0.000000000 0.000514745 4 8 0.000698258 -0.000000000 -0.002610863 5 6 -0.000471079 0.000000000 0.002772340 6 1 -0.000110128 0.000000000 -0.000464256 7 1 0.000352456 -0.000341250 -0.000032625 8 1 0.000352456 0.000341250 -0.000032625 9 1 -0.000362029 0.000304575 -0.000156701 10 1 0.000301879 -0.000000000 -0.000018268 11 1 -0.000362029 -0.000304575 -0.000156701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772340 RMS 0.000796241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221235 RMS 0.000493891 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-04 DEPred=-9.94D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 7.5719D-01 1.1140D-01 Trust test= 1.20D+00 RLast= 3.71D-02 DXMaxT set to 4.50D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00946 0.01513 0.02165 0.06985 Eigenvalues --- 0.07322 0.09839 0.10717 0.13652 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16609 0.24670 Eigenvalues --- 0.25008 0.26677 0.30773 0.31817 0.31898 Eigenvalues --- 0.32091 0.32184 0.32224 0.33942 0.38653 Eigenvalues --- 0.52652 0.99905 RFO step: Lambda=-2.56292170D-05 EMin= 5.62516345D-03 Quartic linear search produced a step of 0.25600. Iteration 1 RMS(Cart)= 0.00269431 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 ClnCor: largest displacement from symmetrization is 1.66D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84275 0.00059 -0.00015 0.00226 0.00211 2.84486 R2 2.06131 0.00047 -0.00045 0.00163 0.00118 2.06248 R3 2.05329 0.00029 -0.00066 0.00095 0.00029 2.05358 R4 2.06131 0.00047 -0.00045 0.00163 0.00118 2.06248 R5 2.27610 0.00089 0.00041 0.00077 0.00118 2.27728 R6 2.55719 -0.00090 -0.00023 -0.00225 -0.00248 2.55471 R7 2.70861 0.00222 0.00275 0.00527 0.00802 2.71663 R8 2.05447 0.00002 -0.00070 -0.00008 -0.00078 2.05369 R9 2.05861 0.00042 -0.00085 0.00154 0.00070 2.05931 R10 2.05861 0.00042 -0.00085 0.00154 0.00070 2.05931 A1 1.91970 -0.00002 -0.00109 0.00016 -0.00094 1.91877 A2 1.91094 -0.00006 -0.00023 -0.00014 -0.00037 1.91057 A3 1.91970 -0.00002 -0.00109 0.00016 -0.00094 1.91877 A4 1.91841 0.00010 0.00189 0.00045 0.00234 1.92075 A5 1.87646 -0.00010 -0.00136 -0.00108 -0.00245 1.87401 A6 1.91841 0.00010 0.00189 0.00045 0.00234 1.92075 A7 2.19400 -0.00016 -0.00127 0.00005 -0.00121 2.19279 A8 1.93696 0.00028 -0.00006 0.00157 0.00151 1.93847 A9 2.15222 -0.00012 0.00133 -0.00163 -0.00030 2.15193 A10 2.02150 -0.00056 0.00024 -0.00298 -0.00273 2.01876 A11 1.84661 -0.00057 -0.00026 -0.00458 -0.00485 1.84176 A12 1.93075 -0.00020 -0.00280 -0.00002 -0.00284 1.92791 A13 1.93075 -0.00020 -0.00280 -0.00002 -0.00284 1.92791 A14 1.92650 0.00041 0.00356 0.00166 0.00522 1.93172 A15 1.92650 0.00041 0.00356 0.00166 0.00522 1.93172 A16 1.90252 0.00015 -0.00110 0.00119 0.00004 1.90256 D1 -2.10979 -0.00007 -0.00150 -0.00057 -0.00207 -2.11186 D2 1.03180 -0.00007 -0.00150 -0.00057 -0.00207 1.02973 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10979 0.00007 0.00150 0.00057 0.00207 2.11186 D6 -1.03180 0.00007 0.00150 0.00057 0.00207 -1.02973 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05500 0.00004 0.00261 -0.00074 0.00185 -1.05315 D11 1.05500 -0.00004 -0.00261 0.00074 -0.00185 1.05315 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.006309 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-1.800204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003711 0.000000 -0.004266 2 6 0 -0.014990 0.000000 1.501054 3 8 0 0.955608 -0.000000 2.215319 4 8 0 -1.282471 0.000000 1.971277 5 6 0 -1.415570 0.000000 3.402681 6 1 0 -2.485117 0.000000 3.595373 7 1 0 -0.947786 -0.887223 3.828764 8 1 0 -0.947786 0.887223 3.828764 9 1 0 -0.520068 0.879454 -0.382966 10 1 0 1.032711 -0.000000 -0.353684 11 1 0 -0.520068 -0.879454 -0.382966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505436 0.000000 3 O 2.415091 1.205087 0.000000 4 O 2.357336 1.351895 2.251345 0.000000 5 C 3.690751 2.361739 2.651851 1.437579 0.000000 6 H 4.376262 3.238472 3.707174 2.020903 1.086767 7 H 4.047793 2.659982 2.648259 2.085530 1.089740 8 H 4.047793 2.659982 2.648259 2.085530 1.089740 9 H 1.091420 2.139643 3.114826 2.626244 3.988293 10 H 1.086708 2.130195 2.570160 3.281084 4.483788 11 H 1.091420 2.139643 3.114826 2.626244 3.988293 6 7 8 9 10 6 H 0.000000 7 H 1.790258 0.000000 8 H 1.790258 1.774446 0.000000 9 H 4.523499 4.587238 4.233399 0.000000 10 H 5.288683 4.711942 4.711942 1.784774 0.000000 11 H 4.523499 4.233399 4.587238 1.758908 1.784774 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124870 1.495753 0.000000 2 6 0 0.000000 0.495250 0.000000 3 8 0 1.175552 0.760413 -0.000000 4 8 0 -0.475323 -0.770328 -0.000000 5 6 0 0.518750 -1.808814 -0.000000 6 1 0 -0.036522 -2.743017 -0.000000 7 1 0 1.147135 -1.734643 -0.887223 8 1 0 1.147135 -1.734643 0.887223 9 1 0 -1.754152 1.348235 0.879454 10 1 0 -0.714558 2.502022 0.000000 11 1 0 -1.754152 1.348235 -0.879454 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2489760 4.1481938 3.0656895 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4371146803 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001338 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (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") (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') 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) = -268.481275091 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125976 0.000000000 0.000173500 2 6 -0.000613868 0.000000000 0.000154882 3 8 0.000321065 -0.000000000 0.000053362 4 8 0.000305360 -0.000000000 -0.000648263 5 6 0.000254122 -0.000000000 0.000504446 6 1 -0.000126047 0.000000000 0.000065023 7 1 -0.000090117 -0.000091783 -0.000038359 8 1 -0.000090117 0.000091783 -0.000038359 9 1 0.000042412 0.000108308 -0.000067402 10 1 0.000080755 -0.000000000 -0.000091427 11 1 0.000042412 -0.000108308 -0.000067402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648263 RMS 0.000212662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495514 RMS 0.000126625 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-05 DEPred=-1.80D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 7.5719D-01 4.5390D-02 Trust test= 1.10D+00 RLast= 1.51D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00563 0.00946 0.01513 0.02165 0.07321 Eigenvalues --- 0.07424 0.10541 0.10749 0.12978 0.16000 Eigenvalues --- 0.16000 0.16005 0.16090 0.16728 0.23931 Eigenvalues --- 0.25008 0.26918 0.30792 0.31544 0.31898 Eigenvalues --- 0.32173 0.32224 0.32333 0.32844 0.34399 Eigenvalues --- 0.52625 0.99106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.16508116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05418 -0.05418 Iteration 1 RMS(Cart)= 0.00057403 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 8.29D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84486 0.00005 0.00011 0.00014 0.00026 2.84512 R2 2.06248 0.00009 0.00006 0.00022 0.00029 2.06277 R3 2.05358 0.00011 0.00002 0.00026 0.00028 2.05386 R4 2.06248 0.00009 0.00006 0.00022 0.00029 2.06277 R5 2.27728 0.00029 0.00006 0.00033 0.00039 2.27767 R6 2.55471 -0.00029 -0.00013 -0.00063 -0.00076 2.55395 R7 2.71663 0.00050 0.00043 0.00140 0.00183 2.71846 R8 2.05369 0.00014 -0.00004 0.00037 0.00033 2.05402 R9 2.05931 0.00002 0.00004 -0.00004 -0.00000 2.05931 R10 2.05931 0.00002 0.00004 -0.00004 -0.00000 2.05931 A1 1.91877 0.00005 -0.00005 0.00039 0.00034 1.91911 A2 1.91057 0.00004 -0.00002 0.00000 -0.00002 1.91055 A3 1.91877 0.00005 -0.00005 0.00039 0.00034 1.91911 A4 1.92075 -0.00008 0.00013 -0.00066 -0.00053 1.92022 A5 1.87401 0.00002 -0.00013 0.00054 0.00041 1.87442 A6 1.92075 -0.00008 0.00013 -0.00066 -0.00053 1.92022 A7 2.19279 -0.00017 -0.00007 -0.00081 -0.00088 2.19191 A8 1.93847 0.00001 0.00008 0.00003 0.00011 1.93858 A9 2.15193 0.00016 -0.00002 0.00078 0.00077 2.15269 A10 2.01876 0.00001 -0.00015 0.00007 -0.00008 2.01869 A11 1.84176 0.00003 -0.00026 -0.00002 -0.00028 1.84148 A12 1.92791 -0.00003 -0.00015 -0.00027 -0.00042 1.92749 A13 1.92791 -0.00003 -0.00015 -0.00027 -0.00042 1.92749 A14 1.93172 -0.00006 0.00028 -0.00038 -0.00010 1.93162 A15 1.93172 -0.00006 0.00028 -0.00038 -0.00010 1.93162 A16 1.90256 0.00015 0.00000 0.00125 0.00125 1.90381 D1 -2.11186 0.00005 -0.00011 0.00057 0.00045 -2.11140 D2 1.02973 0.00005 -0.00011 0.00057 0.00045 1.03019 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11186 -0.00005 0.00011 -0.00057 -0.00045 2.11140 D6 -1.02973 -0.00005 0.00011 -0.00057 -0.00045 -1.03019 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05315 -0.00007 0.00010 -0.00061 -0.00051 -1.05365 D11 1.05315 0.00007 -0.00010 0.00061 0.00051 1.05365 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-1.082567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003612 0.000000 -0.004383 2 6 0 -0.015309 0.000000 1.501070 3 8 0 0.955977 -0.000000 2.214746 4 8 0 -1.282430 0.000000 1.971109 5 6 0 -1.415559 0.000000 3.403484 6 1 0 -2.485325 0.000000 3.595949 7 1 0 -0.948085 -0.887617 3.829082 8 1 0 -0.948085 0.887617 3.829082 9 1 0 -0.519715 0.879709 -0.383554 10 1 0 1.032809 -0.000000 -0.353680 11 1 0 -0.519715 -0.879709 -0.383554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505571 0.000000 3 O 2.414857 1.205293 0.000000 4 O 2.357217 1.351493 2.251628 0.000000 5 C 3.691558 2.362177 2.652788 1.438549 0.000000 6 H 4.376893 3.238749 3.708137 2.021648 1.086941 7 H 4.048339 2.660372 2.649415 2.086077 1.089738 8 H 4.048339 2.660372 2.649415 2.086077 1.089738 9 H 1.091573 2.140122 3.114919 2.626796 3.989747 10 H 1.086855 2.130410 2.569575 3.281002 4.484505 11 H 1.091573 2.140122 3.114919 2.626796 3.989747 6 7 8 9 10 6 H 0.000000 7 H 1.790341 0.000000 8 H 1.790341 1.775233 0.000000 9 H 4.524816 4.588382 4.234368 0.000000 10 H 5.289313 4.712463 4.712463 1.784688 0.000000 11 H 4.524816 4.234368 4.588382 1.759418 1.784688 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124462 1.496120 -0.000000 2 6 0 -0.000000 0.494955 -0.000000 3 8 0 1.175655 0.760597 -0.000000 4 8 0 -0.475685 -0.770057 0.000000 5 6 0 0.518725 -1.809563 0.000000 6 1 0 -0.037200 -2.743581 0.000000 7 1 0 1.146567 -1.735538 -0.887617 8 1 0 1.146567 -1.735538 0.887617 9 1 0 -1.753858 1.349481 0.879709 10 1 0 -0.713565 2.502310 -0.000000 11 1 0 -1.753858 1.349481 -0.879709 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2480587 4.1464977 3.0647669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4114715257 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000125 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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") (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') 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) = -268.481276386 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087754 0.000000000 0.000048483 2 6 -0.000185983 0.000000000 0.000032005 3 8 0.000026383 -0.000000000 0.000021994 4 8 0.000137760 -0.000000000 -0.000071000 5 6 0.000131644 -0.000000000 0.000069717 6 1 -0.000011286 0.000000000 0.000014852 7 1 -0.000052906 -0.000017944 -0.000029747 8 1 -0.000052906 0.000017944 -0.000029747 9 1 0.000043064 0.000008124 -0.000014119 10 1 0.000008919 -0.000000000 -0.000028320 11 1 0.000043064 -0.000008124 -0.000014119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185983 RMS 0.000056819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158867 RMS 0.000035765 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-06 DEPred=-1.08D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-03 DXNew= 7.5719D-01 9.5809D-03 Trust test= 1.20D+00 RLast= 3.19D-03 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00563 0.00947 0.01513 0.02165 0.07016 Eigenvalues --- 0.07321 0.09996 0.10754 0.11917 0.15541 Eigenvalues --- 0.16000 0.16000 0.16009 0.16584 0.23109 Eigenvalues --- 0.25021 0.28348 0.30536 0.31709 0.31898 Eigenvalues --- 0.32168 0.32224 0.32412 0.33144 0.35961 Eigenvalues --- 0.52132 0.99287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.68317096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44513 -0.47905 0.03391 Iteration 1 RMS(Cart)= 0.00033730 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 7.95D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 0.00001 0.00004 0.00002 0.00006 2.84517 R2 2.06277 -0.00001 0.00009 -0.00010 -0.00002 2.06276 R3 2.05386 0.00002 0.00011 -0.00003 0.00009 2.05395 R4 2.06277 -0.00001 0.00009 -0.00010 -0.00002 2.06276 R5 2.27767 0.00003 0.00013 -0.00005 0.00009 2.27776 R6 2.55395 -0.00016 -0.00025 -0.00019 -0.00045 2.55350 R7 2.71846 0.00002 0.00054 -0.00028 0.00026 2.71873 R8 2.05402 0.00001 0.00017 -0.00010 0.00007 2.05409 R9 2.05931 -0.00002 -0.00002 -0.00006 -0.00009 2.05922 R10 2.05931 -0.00002 -0.00002 -0.00006 -0.00009 2.05922 A1 1.91911 0.00003 0.00018 0.00008 0.00026 1.91937 A2 1.91055 0.00001 0.00000 -0.00004 -0.00004 1.91052 A3 1.91911 0.00003 0.00018 0.00008 0.00026 1.91937 A4 1.92022 -0.00004 -0.00032 -0.00009 -0.00040 1.91982 A5 1.87442 0.00001 0.00026 0.00006 0.00033 1.87475 A6 1.92022 -0.00004 -0.00032 -0.00009 -0.00040 1.91982 A7 2.19191 -0.00002 -0.00035 0.00015 -0.00020 2.19172 A8 1.93858 0.00004 -0.00000 0.00022 0.00022 1.93880 A9 2.15269 -0.00002 0.00035 -0.00038 -0.00002 2.15267 A10 2.01869 -0.00004 0.00006 -0.00027 -0.00021 2.01848 A11 1.84148 0.00000 0.00004 -0.00014 -0.00010 1.84138 A12 1.92749 -0.00001 -0.00009 -0.00009 -0.00018 1.92731 A13 1.92749 -0.00001 -0.00009 -0.00009 -0.00018 1.92731 A14 1.93162 -0.00002 -0.00022 0.00002 -0.00019 1.93142 A15 1.93162 -0.00002 -0.00022 0.00002 -0.00019 1.93142 A16 1.90381 0.00007 0.00055 0.00026 0.00081 1.90462 D1 -2.11140 0.00002 0.00027 0.00008 0.00036 -2.11105 D2 1.03019 0.00002 0.00027 0.00008 0.00036 1.03054 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 2.11140 -0.00002 -0.00027 -0.00008 -0.00036 2.11105 D6 -1.03019 -0.00002 -0.00027 -0.00008 -0.00036 -1.03054 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -1.05365 -0.00003 -0.00029 -0.00010 -0.00039 -1.05404 D11 1.05365 0.00003 0.00029 0.00010 0.00039 1.05404 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.337059D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2053 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3515 -DE/DX = -0.0002 ! ! R7 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.9567 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4667 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9567 -DE/DX = 0.0 ! ! A4 A(9,1,10) 110.0204 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.3964 -DE/DX = 0.0 ! ! A6 A(10,1,11) 110.0204 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5874 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0724 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.3402 -DE/DX = 0.0 ! ! A10 A(2,4,5) 115.6623 -DE/DX = 0.0 ! ! A11 A(4,5,6) 105.5091 -DE/DX = 0.0 ! ! A12 A(4,5,7) 110.4369 -DE/DX = 0.0 ! ! A13 A(4,5,8) 110.4369 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.6737 -DE/DX = 0.0 ! ! A15 A(6,5,8) 110.6737 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.0804 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -120.9746 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 59.0254 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 120.9746 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -59.0254 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(2,4,5,7) -60.3699 -DE/DX = 0.0 ! ! D11 D(2,4,5,8) 60.3699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003612 0.000000 -0.004383 2 6 0 -0.015309 0.000000 1.501070 3 8 0 0.955977 -0.000000 2.214746 4 8 0 -1.282430 0.000000 1.971109 5 6 0 -1.415559 0.000000 3.403484 6 1 0 -2.485325 0.000000 3.595949 7 1 0 -0.948085 -0.887617 3.829082 8 1 0 -0.948085 0.887617 3.829082 9 1 0 -0.519715 0.879709 -0.383554 10 1 0 1.032809 -0.000000 -0.353680 11 1 0 -0.519715 -0.879709 -0.383554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505571 0.000000 3 O 2.414857 1.205293 0.000000 4 O 2.357217 1.351493 2.251628 0.000000 5 C 3.691558 2.362177 2.652788 1.438549 0.000000 6 H 4.376893 3.238749 3.708137 2.021648 1.086941 7 H 4.048339 2.660372 2.649415 2.086077 1.089738 8 H 4.048339 2.660372 2.649415 2.086077 1.089738 9 H 1.091573 2.140122 3.114919 2.626796 3.989747 10 H 1.086855 2.130410 2.569575 3.281002 4.484505 11 H 1.091573 2.140122 3.114919 2.626796 3.989747 6 7 8 9 10 6 H 0.000000 7 H 1.790341 0.000000 8 H 1.790341 1.775233 0.000000 9 H 4.524816 4.588382 4.234368 0.000000 10 H 5.289313 4.712463 4.712463 1.784688 0.000000 11 H 4.524816 4.234368 4.588382 1.759418 1.784688 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124462 1.496120 0.000000 2 6 0 0.000000 0.494955 -0.000000 3 8 0 1.175655 0.760597 -0.000000 4 8 0 -0.475685 -0.770057 0.000000 5 6 0 0.518725 -1.809563 -0.000000 6 1 0 -0.037200 -2.743581 0.000000 7 1 0 1.146567 -1.735538 -0.887617 8 1 0 1.146567 -1.735538 0.887617 9 1 0 -1.753858 1.349481 0.879709 10 1 0 -0.713565 2.502310 0.000000 11 1 0 -1.753858 1.349481 -0.879709 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2480587 4.1464977 3.0647669 ********************************************************************** 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') 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") (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 -- -19.17365 -19.11500 -10.30529 -10.22734 -10.18362 Alpha occ. eigenvalues -- -1.11275 -1.02596 -0.77618 -0.70894 -0.57487 Alpha occ. eigenvalues -- -0.50597 -0.49598 -0.48573 -0.43892 -0.42877 Alpha occ. eigenvalues -- -0.40941 -0.37891 -0.36816 -0.31500 -0.28538 Alpha virt. eigenvalues -- -0.00133 0.00139 0.01529 0.03985 0.04144 Alpha virt. eigenvalues -- 0.04795 0.06238 0.06849 0.08118 0.09702 Alpha virt. eigenvalues -- 0.10763 0.11878 0.14498 0.14763 0.15152 Alpha virt. eigenvalues -- 0.15674 0.18138 0.18878 0.20391 0.22502 Alpha virt. eigenvalues -- 0.22933 0.25066 0.25272 0.27049 0.28244 Alpha virt. eigenvalues -- 0.30216 0.31996 0.32647 0.33696 0.35419 Alpha virt. eigenvalues -- 0.40919 0.41460 0.44250 0.45434 0.46504 Alpha virt. eigenvalues -- 0.51687 0.52196 0.53905 0.55834 0.57294 Alpha virt. eigenvalues -- 0.58679 0.59932 0.61413 0.65138 0.66108 Alpha virt. eigenvalues -- 0.68127 0.70910 0.76092 0.77608 0.78982 Alpha virt. eigenvalues -- 0.81525 0.86059 0.91082 0.94121 0.96691 Alpha virt. eigenvalues -- 1.01098 1.02218 1.07744 1.09450 1.10367 Alpha virt. eigenvalues -- 1.15536 1.16023 1.16969 1.17412 1.19974 Alpha virt. eigenvalues -- 1.22176 1.27779 1.34521 1.42728 1.43260 Alpha virt. eigenvalues -- 1.43908 1.44797 1.53962 1.56228 1.59217 Alpha virt. eigenvalues -- 1.66707 1.67613 1.68473 1.81602 1.84837 Alpha virt. eigenvalues -- 1.87432 1.92108 1.93879 1.97083 2.04551 Alpha virt. eigenvalues -- 2.05812 2.15219 2.16912 2.19785 2.22888 Alpha virt. eigenvalues -- 2.24024 2.27359 2.31835 2.35600 2.35976 Alpha virt. eigenvalues -- 2.39038 2.46556 2.49636 2.56386 2.61408 Alpha virt. eigenvalues -- 2.62742 2.66586 2.68277 2.73381 2.83083 Alpha virt. eigenvalues -- 2.84209 2.97218 3.10819 3.11155 3.17328 Alpha virt. eigenvalues -- 3.19828 3.24749 3.27875 3.31360 3.33356 Alpha virt. eigenvalues -- 3.39487 3.40685 3.46511 3.52284 3.52564 Alpha virt. eigenvalues -- 3.56593 3.66296 3.71329 3.87988 3.92721 Alpha virt. eigenvalues -- 4.17411 4.19639 4.23638 4.26721 4.37371 Alpha virt. eigenvalues -- 4.98086 5.05831 5.26465 5.36257 5.70966 Alpha virt. eigenvalues -- 6.05934 6.77189 6.87486 6.93010 7.00042 Alpha virt. eigenvalues -- 7.00963 7.11375 7.21416 7.24614 7.42504 Alpha virt. eigenvalues -- 7.46942 23.96774 23.98353 24.10975 49.96458 Alpha virt. eigenvalues -- 50.00019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311528 0.100615 0.003049 -0.147454 -0.043321 0.005687 2 C 0.100615 4.891894 0.396845 0.254377 -0.091766 0.008467 3 O 0.003049 0.396845 8.174470 -0.093434 -0.015569 0.002661 4 O -0.147454 0.254377 -0.093434 8.264240 0.197616 -0.049134 5 C -0.043321 -0.091766 -0.015569 0.197616 4.818039 0.403833 6 H 0.005687 0.008467 0.002661 -0.049134 0.403833 0.556816 7 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 8 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 9 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 10 H 0.460988 -0.079940 0.001265 0.005874 -0.001599 0.000012 11 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 7 8 9 10 11 1 C 0.000572 0.000572 0.386287 0.460988 0.386287 2 C -0.004958 -0.004958 -0.021702 -0.079940 -0.021702 3 O -0.002011 -0.002011 -0.000085 0.001265 -0.000085 4 O -0.031569 -0.031569 0.002138 0.005874 0.002138 5 C 0.418250 0.418250 0.001582 -0.001599 0.001582 6 H -0.028704 -0.028704 -0.000026 0.000012 -0.000026 7 H 0.543116 -0.034182 -0.000044 0.000023 0.000061 8 H -0.034182 0.543116 0.000061 0.000023 -0.000044 9 H -0.000044 0.000061 0.541936 -0.024929 -0.026601 10 H 0.000023 0.000023 -0.024929 0.516801 -0.024929 11 H 0.000061 -0.000044 -0.026601 -0.024929 0.541936 Mulliken charges: 1 1 C -0.464810 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C -0.106896 6 H 0.129118 7 H 0.139447 8 H 0.139447 9 H 0.141384 10 H 0.146413 11 H 0.141384 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035628 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C 0.301117 Electronic spatial extent (au): = 430.2891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6265 Y= -0.9919 Z= -0.0000 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1592 YY= -26.8098 ZZ= -29.5389 XY= -4.8142 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3232 YY= 3.0262 ZZ= 0.2971 XY= -4.8142 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9884 YYY= -6.7746 ZZZ= -0.0000 XYY= -0.7363 XXY= -2.2552 XXZ= -0.0000 XZZ= 0.3873 YZZ= -0.2989 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4090 YYYY= -321.8156 ZZZZ= -41.7254 XXXY= 36.1117 XXXZ= 0.0000 YYYX= 39.7917 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -88.6473 XXZZ= -32.8239 YYZZ= -66.0094 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 11.3846 N-N= 1.814114715257D+02 E-N=-9.918447634887D+02 KE= 2.674640109098D+02 Symmetry A' KE= 2.549994662831D+02 Symmetry A" KE= 1.246454462672D+01 B after Tr= 0.008491 0.000000 0.004343 Rot= 1.000000 -0.000000 -0.000872 0.000000 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 H,5,B5,4,A4,2,D3,0 H,5,B6,4,A5,2,D4,0 H,5,B7,4,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.50557128 B2=1.20529312 B3=1.3514926 B4=1.43854893 B5=1.08694131 B6=1.08973815 B7=1.08973815 B8=1.09157253 B9=1.08685522 B10=1.09157253 A1=125.58741308 A2=111.07243407 A3=115.66232015 A4=105.5091329 A5=110.43689839 A6=110.43689839 A7=109.95671231 A8=109.46670693 A9=109.95671231 D1=180. D2=180. D3=180. D4=-60.36985258 D5=60.36985258 D6=-120.97458968 D7=0. D8=120.97458968 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H6O2\BESSELMAN\03-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H6O2 met hyl formate\\0,1\C,0.0036122272,0.0000000037,-0.0043826458\C,-0.015309 112,0.0000000027,1.5010697344\O,0.9559772996,-0.0000000028,2.214746286 7\O,-1.2824301526,0.0000000087,1.9711085883\C,-1.4155590729,0.00000000 83,3.4034841328\H,-2.4853247607,0.0000000135,3.5959491771\H,-0.9480850 651,-0.887616705,3.8290823606\H,-0.9480850562,0.8876167163,3.829082361 9\H,-0.5197153917,0.8797088672,-0.3835542612\H,1.0328087835,-0.0000000 012,-0.3536801011\H,-0.5197154005,-0.879708854,-0.3835542625\\Version= ES64L-G16RevC.01\State=1-A'\HF=-268.4812764\RMSD=6.290e-09\RMSF=5.682e -05\Dipole=-0.714194,0.,-0.227422\Quadrupole=-3.3224137,0.2208498,3.10 15639,0.,-2.839956,0.\PG=CS [SG(C3H2O2),X(H4)]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 3 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 13.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:08:09 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" --------------------- C3H6O2 methyl formate --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0036122272,0.0000000037,-0.0043826458 C,0,-0.015309112,0.0000000027,1.5010697344 O,0,0.9559772996,-0.0000000028,2.2147462867 O,0,-1.2824301526,0.0000000087,1.9711085883 C,0,-1.4155590729,0.0000000083,3.4034841328 H,0,-2.4853247607,0.0000000135,3.5959491771 H,0,-0.9480850651,-0.887616705,3.8290823606 H,0,-0.9480850562,0.8876167163,3.8290823619 H,0,-0.5197153917,0.8797088672,-0.3835542612 H,0,1.0328087835,-0.0000000012,-0.3536801011 H,0,-0.5197154005,-0.879708854,-0.3835542625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2053 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3515 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4385 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 109.9567 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4667 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.9567 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 110.0204 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 107.3964 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 110.0204 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.5874 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0724 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 123.3402 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 115.6623 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 105.5091 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 110.4369 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 110.4369 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 110.6737 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 110.6737 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.0804 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -120.9746 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,4) 59.0254 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 120.9746 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,4) -59.0254 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,4,5,7) -60.3699 calculate D2E/DX2 analytically ! ! D11 D(2,4,5,8) 60.3699 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 0.003612 0.000000 -0.004383 2 6 0 -0.015309 0.000000 1.501070 3 8 0 0.955977 -0.000000 2.214746 4 8 0 -1.282430 0.000000 1.971109 5 6 0 -1.415559 0.000000 3.403484 6 1 0 -2.485325 0.000000 3.595949 7 1 0 -0.948085 -0.887617 3.829082 8 1 0 -0.948085 0.887617 3.829082 9 1 0 -0.519715 0.879709 -0.383554 10 1 0 1.032809 -0.000000 -0.353680 11 1 0 -0.519715 -0.879709 -0.383554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505571 0.000000 3 O 2.414857 1.205293 0.000000 4 O 2.357217 1.351493 2.251628 0.000000 5 C 3.691558 2.362177 2.652788 1.438549 0.000000 6 H 4.376893 3.238749 3.708137 2.021648 1.086941 7 H 4.048339 2.660372 2.649415 2.086077 1.089738 8 H 4.048339 2.660372 2.649415 2.086077 1.089738 9 H 1.091573 2.140122 3.114919 2.626796 3.989747 10 H 1.086855 2.130410 2.569575 3.281002 4.484505 11 H 1.091573 2.140122 3.114919 2.626796 3.989747 6 7 8 9 10 6 H 0.000000 7 H 1.790341 0.000000 8 H 1.790341 1.775233 0.000000 9 H 4.524816 4.588382 4.234368 0.000000 10 H 5.289313 4.712463 4.712463 1.784688 0.000000 11 H 4.524816 4.234368 4.588382 1.759418 1.784688 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124462 1.496120 0.000000 2 6 0 -0.000000 0.494955 -0.000000 3 8 0 1.175655 0.760597 -0.000000 4 8 0 -0.475685 -0.770057 0.000000 5 6 0 0.518725 -1.809563 -0.000000 6 1 0 -0.037200 -2.743581 0.000000 7 1 0 1.146567 -1.735538 -0.887617 8 1 0 1.146567 -1.735538 0.887617 9 1 0 -1.753858 1.349481 0.879709 10 1 0 -0.713565 2.502310 0.000000 11 1 0 -1.753858 1.349481 -0.879709 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2480587 4.1464977 3.0647669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4114715257 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199163/Gau-1606215.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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") (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') 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) = -268.481276386 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 171 NOA= 20 NOB= 20 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.45912644D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.01D-14 3.33D-09 XBig12= 3.35D+01 2.84D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.01D-14 3.33D-09 XBig12= 1.52D+01 1.34D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.33D-09 XBig12= 1.78D-01 5.96D-02. 30 vectors produced by pass 3 Test12= 1.01D-14 3.33D-09 XBig12= 6.95D-04 4.18D-03. 30 vectors produced by pass 4 Test12= 1.01D-14 3.33D-09 XBig12= 2.17D-06 2.23D-04. 22 vectors produced by pass 5 Test12= 1.01D-14 3.33D-09 XBig12= 4.03D-09 8.74D-06. 6 vectors produced by pass 6 Test12= 1.01D-14 3.33D-09 XBig12= 4.07D-12 2.95D-07. 2 vectors produced by pass 7 Test12= 1.01D-14 3.33D-09 XBig12= 3.41D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 180 with 30 vectors. Isotropic polarizability for W= 0.000000 44.51 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') 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") (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 -- -19.17365 -19.11500 -10.30529 -10.22734 -10.18362 Alpha occ. eigenvalues -- -1.11275 -1.02596 -0.77618 -0.70894 -0.57487 Alpha occ. eigenvalues -- -0.50597 -0.49598 -0.48573 -0.43892 -0.42876 Alpha occ. eigenvalues -- -0.40941 -0.37891 -0.36816 -0.31500 -0.28538 Alpha virt. eigenvalues -- -0.00133 0.00139 0.01529 0.03985 0.04144 Alpha virt. eigenvalues -- 0.04795 0.06238 0.06849 0.08118 0.09702 Alpha virt. eigenvalues -- 0.10763 0.11878 0.14498 0.14763 0.15152 Alpha virt. eigenvalues -- 0.15674 0.18138 0.18878 0.20391 0.22502 Alpha virt. eigenvalues -- 0.22933 0.25066 0.25272 0.27049 0.28244 Alpha virt. eigenvalues -- 0.30216 0.31996 0.32647 0.33696 0.35419 Alpha virt. eigenvalues -- 0.40919 0.41460 0.44250 0.45434 0.46504 Alpha virt. eigenvalues -- 0.51687 0.52196 0.53905 0.55834 0.57294 Alpha virt. eigenvalues -- 0.58679 0.59932 0.61413 0.65138 0.66108 Alpha virt. eigenvalues -- 0.68127 0.70910 0.76092 0.77608 0.78982 Alpha virt. eigenvalues -- 0.81525 0.86059 0.91082 0.94121 0.96691 Alpha virt. eigenvalues -- 1.01098 1.02218 1.07744 1.09450 1.10367 Alpha virt. eigenvalues -- 1.15536 1.16023 1.16969 1.17412 1.19974 Alpha virt. eigenvalues -- 1.22176 1.27779 1.34521 1.42728 1.43260 Alpha virt. eigenvalues -- 1.43908 1.44797 1.53962 1.56228 1.59217 Alpha virt. eigenvalues -- 1.66707 1.67613 1.68473 1.81602 1.84837 Alpha virt. eigenvalues -- 1.87432 1.92108 1.93879 1.97083 2.04551 Alpha virt. eigenvalues -- 2.05812 2.15219 2.16912 2.19785 2.22888 Alpha virt. eigenvalues -- 2.24024 2.27359 2.31835 2.35600 2.35976 Alpha virt. eigenvalues -- 2.39038 2.46556 2.49636 2.56386 2.61408 Alpha virt. eigenvalues -- 2.62742 2.66586 2.68277 2.73381 2.83083 Alpha virt. eigenvalues -- 2.84209 2.97218 3.10819 3.11155 3.17328 Alpha virt. eigenvalues -- 3.19828 3.24749 3.27875 3.31360 3.33356 Alpha virt. eigenvalues -- 3.39487 3.40685 3.46511 3.52284 3.52564 Alpha virt. eigenvalues -- 3.56593 3.66296 3.71329 3.87988 3.92721 Alpha virt. eigenvalues -- 4.17411 4.19639 4.23638 4.26721 4.37371 Alpha virt. eigenvalues -- 4.98086 5.05831 5.26465 5.36257 5.70966 Alpha virt. eigenvalues -- 6.05934 6.77189 6.87486 6.93010 7.00042 Alpha virt. eigenvalues -- 7.00963 7.11375 7.21416 7.24614 7.42504 Alpha virt. eigenvalues -- 7.46942 23.96774 23.98353 24.10975 49.96458 Alpha virt. eigenvalues -- 50.00019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311529 0.100615 0.003049 -0.147454 -0.043321 0.005687 2 C 0.100615 4.891894 0.396845 0.254377 -0.091766 0.008467 3 O 0.003049 0.396845 8.174470 -0.093434 -0.015569 0.002661 4 O -0.147454 0.254377 -0.093434 8.264240 0.197616 -0.049134 5 C -0.043321 -0.091766 -0.015569 0.197616 4.818039 0.403833 6 H 0.005687 0.008467 0.002661 -0.049134 0.403833 0.556816 7 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 8 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 9 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 10 H 0.460988 -0.079940 0.001265 0.005874 -0.001599 0.000012 11 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 7 8 9 10 11 1 C 0.000572 0.000572 0.386287 0.460988 0.386287 2 C -0.004958 -0.004958 -0.021702 -0.079940 -0.021702 3 O -0.002011 -0.002011 -0.000085 0.001265 -0.000085 4 O -0.031569 -0.031569 0.002138 0.005874 0.002138 5 C 0.418250 0.418250 0.001582 -0.001599 0.001582 6 H -0.028704 -0.028704 -0.000026 0.000012 -0.000026 7 H 0.543116 -0.034182 -0.000044 0.000023 0.000061 8 H -0.034182 0.543116 0.000061 0.000023 -0.000044 9 H -0.000044 0.000061 0.541936 -0.024929 -0.026601 10 H 0.000023 0.000023 -0.024929 0.516801 -0.024929 11 H 0.000061 -0.000044 -0.026601 -0.024929 0.541936 Mulliken charges: 1 1 C -0.464810 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C -0.106896 6 H 0.129118 7 H 0.139447 8 H 0.139447 9 H 0.141384 10 H 0.146413 11 H 0.141384 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035628 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C 0.301117 APT charges: 1 1 C -0.073168 2 C 1.151049 3 O -0.726750 4 O -0.847863 5 C 0.445678 6 H 0.003752 7 H -0.012638 8 H -0.012638 9 H 0.025428 10 H 0.021722 11 H 0.025428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000590 2 C 1.151049 3 O -0.726750 4 O -0.847863 5 C 0.424154 Electronic spatial extent (au): = 430.2891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6265 Y= -0.9919 Z= -0.0000 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1592 YY= -26.8098 ZZ= -29.5389 XY= -4.8142 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3232 YY= 3.0262 ZZ= 0.2971 XY= -4.8142 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9884 YYY= -6.7746 ZZZ= -0.0000 XYY= -0.7363 XXY= -2.2552 XXZ= 0.0000 XZZ= 0.3873 YZZ= -0.2989 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4090 YYYY= -321.8156 ZZZZ= -41.7254 XXXY= 36.1118 XXXZ= -0.0000 YYYX= 39.7917 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -88.6473 XXZZ= -32.8239 YYZZ= -66.0094 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.3846 N-N= 1.814114715257D+02 E-N=-9.918447571584D+02 KE= 2.674640084527D+02 Symmetry A' KE= 2.549994644311D+02 Symmetry A" KE= 1.246454402163D+01 Exact polarizability: 46.647 -2.533 51.971 0.000 -0.000 34.914 Approx polarizability: 68.207 3.675 63.062 -0.000 0.000 49.374 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9264 -0.0010 -0.0007 0.0003 4.1100 6.7279 Low frequencies --- 49.5775 129.5571 179.1826 Diagonal vibrational polarizability: 4.3375588 13.1904270 8.9651119 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 -- 49.5753 129.5568 179.1824 Red. masses -- 1.0843 1.0863 2.8559 Frc consts -- 0.0016 0.0107 0.0540 IR Inten -- 0.1292 0.3979 7.2460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.00 0.00 -0.16 2 6 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.09 3 8 0.00 0.00 -0.04 0.00 -0.00 0.06 -0.00 0.00 0.05 4 8 0.00 0.00 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.26 5 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 -0.20 6 1 -0.00 0.00 0.04 0.00 -0.00 0.53 -0.00 -0.00 -0.45 7 1 -0.07 -0.01 -0.06 -0.37 -0.32 -0.33 -0.11 0.31 -0.25 8 1 0.07 0.01 -0.06 0.37 0.32 -0.33 0.11 -0.31 -0.25 9 1 -0.36 -0.34 -0.33 0.01 0.04 -0.01 -0.02 0.23 -0.14 10 1 -0.00 -0.00 0.52 -0.00 0.00 -0.08 0.00 -0.00 -0.41 11 1 0.36 0.34 -0.33 -0.01 -0.04 -0.01 0.02 -0.23 -0.14 4 5 6 A' A' A" Frequencies -- 282.7540 424.8505 612.3860 Red. masses -- 3.1536 3.2356 2.6442 Frc consts -- 0.1486 0.3441 0.5842 IR Inten -- 12.7333 5.5905 5.3372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 0.00 -0.09 -0.18 -0.00 -0.00 0.00 0.03 2 6 0.11 0.07 -0.00 0.09 0.05 0.00 -0.00 0.00 0.33 3 8 0.08 0.20 0.00 0.15 -0.18 0.00 0.00 -0.00 -0.12 4 8 0.11 0.07 -0.00 -0.07 0.13 0.00 0.00 0.00 -0.11 5 6 -0.19 -0.18 0.00 -0.05 0.21 -0.00 0.00 -0.00 -0.00 6 1 -0.46 -0.03 0.00 0.02 0.17 -0.00 -0.00 -0.00 0.06 7 1 -0.17 -0.39 -0.01 -0.05 0.26 0.01 0.06 -0.08 0.04 8 1 -0.17 -0.39 0.01 -0.05 0.26 -0.01 -0.06 0.08 0.04 9 1 -0.04 -0.28 -0.00 -0.04 -0.45 -0.01 -0.40 0.41 -0.20 10 1 -0.31 -0.03 -0.00 -0.50 -0.01 -0.00 -0.00 0.00 -0.32 11 1 -0.04 -0.28 0.00 -0.04 -0.45 0.01 0.40 -0.41 -0.20 7 8 9 A' A' A' Frequencies -- 642.0157 852.0727 982.7348 Red. masses -- 4.4314 3.8386 2.4403 Frc consts -- 1.0762 1.6420 1.3886 IR Inten -- 4.6508 22.7507 1.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.24 0.00 0.07 -0.15 -0.00 0.19 0.01 0.00 2 6 0.03 -0.12 0.00 -0.13 -0.07 0.00 -0.09 0.12 -0.00 3 8 -0.05 0.23 -0.00 -0.17 -0.10 -0.00 -0.12 -0.04 0.00 4 8 -0.18 -0.06 -0.00 0.27 0.15 -0.00 -0.06 0.10 0.00 5 6 -0.10 0.14 0.00 -0.07 0.14 0.00 0.13 -0.12 -0.00 6 1 0.17 -0.02 0.00 -0.47 0.38 0.00 -0.07 0.01 -0.00 7 1 -0.10 0.31 0.01 -0.05 -0.16 -0.01 0.10 -0.19 -0.02 8 1 -0.10 0.31 -0.01 -0.05 -0.16 0.01 0.10 -0.19 0.02 9 1 0.27 -0.20 -0.00 0.05 0.11 0.03 0.22 -0.49 -0.06 10 1 0.41 -0.30 -0.00 0.48 -0.32 -0.00 -0.37 0.23 -0.00 11 1 0.27 -0.20 0.00 0.05 0.11 -0.03 0.22 -0.49 0.06 10 11 12 A' A" A" Frequencies -- 1067.2240 1070.1879 1172.3686 Red. masses -- 3.1045 1.7951 1.2808 Frc consts -- 2.0833 1.2113 1.0372 IR Inten -- 83.8428 6.4969 1.1344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 -0.00 0.00 0.00 -0.17 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.20 -0.00 0.00 -0.01 3 8 0.05 0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 4 8 -0.15 0.22 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.07 5 6 0.17 -0.16 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.14 6 1 0.01 -0.05 0.00 -0.00 0.00 0.02 0.00 -0.00 0.30 7 1 0.09 -0.07 -0.03 0.02 -0.02 0.01 0.49 -0.42 0.17 8 1 0.09 -0.07 0.03 -0.02 0.02 0.01 -0.49 0.42 0.17 9 1 -0.07 0.37 0.09 0.50 -0.35 0.16 -0.00 0.01 -0.00 10 1 0.58 -0.42 0.00 -0.00 0.00 0.36 0.00 -0.00 -0.01 11 1 -0.07 0.37 -0.09 -0.50 0.35 0.16 0.00 -0.01 -0.00 13 14 15 A' A' A' Frequencies -- 1208.5653 1261.5098 1400.9255 Red. masses -- 1.4962 3.8925 1.3101 Frc consts -- 1.2876 3.6497 1.5148 IR Inten -- 0.9247 336.6310 39.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.03 -0.12 -0.00 -0.11 0.11 0.00 2 6 -0.03 0.06 0.00 -0.05 0.43 0.00 0.00 -0.05 0.00 3 8 -0.03 -0.03 -0.00 0.02 -0.05 -0.00 0.01 0.01 -0.00 4 8 0.08 0.06 -0.00 -0.01 -0.18 -0.00 0.00 0.01 -0.00 5 6 -0.11 -0.11 0.00 -0.03 0.07 0.00 0.01 -0.01 -0.00 6 1 0.54 -0.49 -0.00 0.11 -0.03 -0.00 -0.08 0.05 0.00 7 1 -0.00 0.44 0.12 0.05 -0.29 0.01 -0.02 0.06 -0.02 8 1 -0.00 0.44 -0.12 0.05 -0.29 -0.01 -0.02 0.06 0.02 9 1 0.04 -0.02 0.02 0.20 0.07 0.18 0.35 -0.42 0.23 10 1 0.07 -0.04 -0.00 0.54 -0.35 0.00 0.48 -0.14 -0.00 11 1 0.04 -0.02 -0.02 0.20 0.07 -0.18 0.35 -0.42 -0.23 16 17 18 A' A' A" Frequencies -- 1470.0289 1473.5118 1478.4505 Red. masses -- 1.1340 1.1068 1.0455 Frc consts -- 1.4439 1.4158 1.3464 IR Inten -- 11.0139 21.3724 6.5859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.05 2 6 0.01 -0.03 0.00 0.03 -0.04 -0.00 -0.00 0.00 -0.02 3 8 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 4 8 -0.01 0.04 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 5 6 -0.04 0.07 -0.00 -0.03 0.04 0.00 0.00 -0.00 0.01 6 1 0.49 -0.26 0.00 0.30 -0.16 -0.00 -0.00 0.00 -0.08 7 1 0.11 -0.41 0.06 0.07 -0.25 0.04 -0.01 -0.05 -0.01 8 1 0.11 -0.41 -0.06 0.07 -0.25 -0.04 0.01 0.05 -0.01 9 1 -0.23 -0.19 -0.19 0.38 0.22 0.32 0.01 0.48 0.05 10 1 0.25 -0.07 -0.00 -0.36 0.12 0.00 0.00 -0.00 0.72 11 1 -0.23 -0.19 0.19 0.38 0.22 -0.32 -0.01 -0.48 0.05 19 20 21 A" A' A' Frequencies -- 1483.5800 1497.5295 1788.2603 Red. masses -- 1.0452 1.0474 10.5090 Frc consts -- 1.3554 1.3840 19.8003 IR Inten -- 11.2731 9.7725 276.2761 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 -0.07 0.02 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.74 0.10 0.00 3 8 -0.00 0.00 0.00 0.01 0.00 0.00 -0.46 -0.09 -0.00 4 8 -0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 -0.00 5 6 0.00 0.00 -0.06 -0.05 -0.01 -0.00 0.03 -0.01 -0.00 6 1 0.00 -0.00 0.72 -0.24 0.12 0.00 -0.18 0.12 0.00 7 1 0.08 0.47 0.06 0.54 0.05 0.41 0.01 0.13 -0.03 8 1 -0.08 -0.47 0.06 0.54 0.05 -0.41 0.01 0.13 0.03 9 1 -0.00 0.05 0.01 -0.00 -0.01 -0.00 -0.16 0.03 -0.08 10 1 -0.00 0.00 0.07 0.01 -0.00 0.00 0.25 -0.08 -0.00 11 1 0.00 -0.05 0.01 -0.00 -0.01 0.00 -0.16 0.03 0.08 22 23 24 A' A' A" Frequencies -- 3049.4836 3051.0078 3106.8019 Red. masses -- 1.0358 1.0301 1.0998 Frc consts -- 5.6749 5.6495 6.2545 IR Inten -- 1.1252 29.9999 4.7486 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.09 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.00 0.00 0.00 6 1 -0.08 -0.12 -0.00 0.22 0.37 0.00 0.00 0.00 -0.00 7 1 0.11 0.02 -0.17 -0.33 -0.05 0.49 0.00 0.00 -0.00 8 1 0.11 0.02 0.17 -0.33 -0.05 -0.49 -0.00 -0.00 -0.00 9 1 -0.34 -0.08 0.50 -0.12 -0.03 0.17 -0.42 -0.10 0.56 10 1 0.15 0.36 -0.00 0.05 0.13 -0.00 -0.00 -0.00 -0.02 11 1 -0.34 -0.08 -0.50 -0.12 -0.03 -0.17 0.42 0.10 0.56 25 26 27 A" A' A' Frequencies -- 3121.2391 3152.1686 3154.0518 Red. masses -- 1.1071 1.1065 1.1028 Frc consts -- 6.3545 6.4775 6.4639 IR Inten -- 17.8793 11.4248 7.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.05 -0.08 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.10 -0.07 -0.07 0.00 -0.01 -0.01 -0.00 6 1 0.00 0.00 -0.02 0.46 0.76 -0.00 0.05 0.08 -0.00 7 1 -0.41 -0.06 0.57 0.16 0.02 -0.26 0.02 0.00 -0.03 8 1 0.41 0.06 0.57 0.16 0.02 0.26 0.02 0.00 0.03 9 1 -0.00 -0.00 0.00 -0.02 -0.00 0.03 0.15 0.03 -0.23 10 1 -0.00 -0.00 -0.00 -0.04 -0.10 0.00 0.34 0.84 -0.00 11 1 0.00 0.00 0.00 -0.02 -0.00 -0.03 0.15 0.03 0.23 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 176.105667 435.244716 588.867361 X -0.316638 0.948547 0.000000 Y 0.948547 0.316638 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49183 0.19900 0.14709 Rotational constants (GHZ): 10.24806 4.14650 3.06477 Zero-point vibrational energy 234240.9 (Joules/Mol) 55.98492 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.33 186.40 257.80 406.82 611.27 (Kelvin) 881.09 923.72 1225.94 1413.94 1535.50 1539.76 1686.78 1738.86 1815.03 2015.62 2115.04 2120.05 2127.16 2134.54 2154.61 2572.91 4387.53 4389.72 4469.99 4490.77 4535.27 4537.98 Zero-point correction= 0.089218 (Hartree/Particle) Thermal correction to Energy= 0.095423 Thermal correction to Enthalpy= 0.096367 Thermal correction to Gibbs Free Energy= 0.059269 Sum of electronic and zero-point Energies= -268.392059 Sum of electronic and thermal Energies= -268.385853 Sum of electronic and thermal Enthalpies= -268.384909 Sum of electronic and thermal Free Energies= -268.422007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.879 19.508 78.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.315 Vibrational 58.102 13.547 13.942 Vibration 1 0.595 1.978 4.834 Vibration 2 0.612 1.924 2.953 Vibration 3 0.629 1.868 2.337 Vibration 4 0.682 1.706 1.517 Vibration 5 0.787 1.416 0.876 Vibration 6 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.547104D-27 -27.261930 -62.772914 Total V=0 0.596081D+14 13.775305 31.718812 Vib (Bot) 0.287301D-39 -39.541663 -91.048044 Vib (Bot) 1 0.417004D+01 0.620141 1.427926 Vib (Bot) 2 0.157373D+01 0.196931 0.453450 Vib (Bot) 3 0.112124D+01 0.049700 0.114438 Vib (Bot) 4 0.678969D+00 -0.168150 -0.387180 Vib (Bot) 5 0.411759D+00 -0.385357 -0.887316 Vib (Bot) 6 0.240721D+00 -0.618486 -1.424116 Vib (V=0) 0.313020D+02 1.495572 3.443682 Vib (V=0) 1 0.469991D+01 0.672090 1.547544 Vib (V=0) 2 0.215125D+01 0.332691 0.766050 Vib (V=0) 3 0.172768D+01 0.237462 0.546777 Vib (V=0) 4 0.134321D+01 0.128143 0.295060 Vib (V=0) 5 0.114772D+01 0.059837 0.137780 Vib (V=0) 6 0.105493D+01 0.023223 0.053474 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398625 17.035964 Rotational 0.760515D+05 4.881108 11.239166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087756 0.000000000 0.000048534 2 6 -0.000185810 0.000000000 0.000032118 3 8 0.000026244 -0.000000000 0.000021887 4 8 0.000137747 -0.000000000 -0.000071006 5 6 0.000131649 -0.000000000 0.000069653 6 1 -0.000011312 0.000000000 0.000014860 7 1 -0.000052897 -0.000017959 -0.000029733 8 1 -0.000052897 0.000017959 -0.000029733 9 1 0.000043062 0.000008129 -0.000014129 10 1 0.000008909 -0.000000000 -0.000028319 11 1 0.000043062 -0.000008129 -0.000014129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185810 RMS 0.000056798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158870 RMS 0.000035757 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 --- 0.00016 0.00225 0.02203 0.04751 0.05546 Eigenvalues --- 0.05559 0.08269 0.08456 0.12368 0.12583 Eigenvalues --- 0.13245 0.13933 0.18376 0.18585 0.20542 Eigenvalues --- 0.24453 0.24843 0.33242 0.33634 0.33711 Eigenvalues --- 0.33988 0.34267 0.34826 0.35178 0.36594 Eigenvalues --- 0.43793 0.85838 Angle between quadratic step and forces= 37.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032292 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.55D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 0.00001 0.00000 0.00003 0.00003 2.84514 R2 2.06277 -0.00001 0.00000 -0.00003 -0.00003 2.06274 R3 2.05386 0.00002 0.00000 0.00008 0.00008 2.05394 R4 2.06277 -0.00001 0.00000 -0.00003 -0.00003 2.06274 R5 2.27767 0.00003 0.00000 0.00011 0.00011 2.27779 R6 2.55395 -0.00016 0.00000 -0.00050 -0.00050 2.55345 R7 2.71846 0.00002 0.00000 0.00018 0.00018 2.71865 R8 2.05402 0.00001 0.00000 0.00007 0.00007 2.05409 R9 2.05931 -0.00002 0.00000 -0.00010 -0.00010 2.05921 R10 2.05931 -0.00002 0.00000 -0.00010 -0.00010 2.05921 A1 1.91911 0.00003 0.00000 0.00029 0.00029 1.91939 A2 1.91055 0.00001 0.00000 -0.00007 -0.00007 1.91048 A3 1.91911 0.00003 0.00000 0.00029 0.00029 1.91939 A4 1.92022 -0.00004 0.00000 -0.00043 -0.00043 1.91979 A5 1.87442 0.00001 0.00000 0.00037 0.00036 1.87479 A6 1.92022 -0.00004 0.00000 -0.00043 -0.00043 1.91979 A7 2.19191 -0.00002 0.00000 -0.00025 -0.00025 2.19166 A8 1.93858 0.00004 0.00000 0.00026 0.00026 1.93884 A9 2.15269 -0.00002 0.00000 -0.00001 -0.00001 2.15268 A10 2.01869 -0.00004 0.00000 -0.00009 -0.00009 2.01860 A11 1.84148 0.00000 0.00000 -0.00009 -0.00009 1.84139 A12 1.92749 -0.00001 0.00000 -0.00011 -0.00011 1.92738 A13 1.92749 -0.00001 0.00000 -0.00011 -0.00011 1.92738 A14 1.93162 -0.00002 0.00000 -0.00027 -0.00027 1.93135 A15 1.93162 -0.00002 0.00000 -0.00027 -0.00027 1.93135 A16 1.90381 0.00007 0.00000 0.00080 0.00080 1.90461 D1 -2.11140 0.00002 0.00000 0.00040 0.00040 -2.11101 D2 1.03019 0.00002 0.00000 0.00040 0.00040 1.03058 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.11140 -0.00002 0.00000 -0.00040 -0.00040 2.11101 D6 -1.03019 -0.00002 0.00000 -0.00040 -0.00040 -1.03058 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05365 -0.00003 0.00000 -0.00043 -0.00043 -1.05408 D11 1.05365 0.00003 0.00000 0.00043 0.00043 1.05408 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.482089D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2053 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3515 -DE/DX = -0.0002 ! ! R7 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.9567 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4667 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9567 -DE/DX = 0.0 ! ! A4 A(9,1,10) 110.0204 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.3964 -DE/DX = 0.0 ! ! A6 A(10,1,11) 110.0204 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5874 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0724 -DE/DX = 0.0 ! ! A9 A(3,2,4) 123.3402 -DE/DX = 0.0 ! ! A10 A(2,4,5) 115.6623 -DE/DX = 0.0 ! ! A11 A(4,5,6) 105.5091 -DE/DX = 0.0 ! ! A12 A(4,5,7) 110.4369 -DE/DX = 0.0 ! ! A13 A(4,5,8) 110.4369 -DE/DX = 0.0 ! ! A14 A(6,5,7) 110.6737 -DE/DX = 0.0 ! ! A15 A(6,5,8) 110.6737 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.0804 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -120.9746 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 59.0254 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 120.9746 -DE/DX = 0.0 ! ! D6 D(11,1,2,4) -59.0254 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D10 D(2,4,5,7) -60.3699 -DE/DX = 0.0 ! ! D11 D(2,4,5,8) 60.3699 -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 0.749528D+00 0.190511D+01 0.635476D+01 x -0.714193D+00 -0.181530D+01 -0.605518D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.227422D+00 -0.578049D+00 -0.192816D+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 0.445105D+02 0.659578D+01 0.733880D+01 aniso 0.157389D+02 0.233227D+01 0.259500D+01 xx 0.471746D+02 0.699056D+01 0.777805D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.349142D+02 0.517375D+01 0.575658D+01 zx -0.299162D+01 -0.443312D+00 -0.493252D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.514428D+02 0.762303D+01 0.848177D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00996274 -0.00000001 -0.00399139 6 -2.71166190 -0.00000002 -0.83311878 8 -3.43981814 -0.00000002 -2.99126310 8 -4.28457516 -0.00000003 1.17899676 6 -6.94009931 -0.00000004 0.59741681 1 -7.90004266 -0.00000004 2.41332227 1 -7.43840712 1.67735245 -0.48836486 1 -7.43840711 -1.67735253 -0.48836486 1 0.39264761 -1.66240882 1.15574230 1 1.22904300 -0.00000000 -1.65692178 1 0.39264759 1.66240881 1.15574230 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.749528D+00 0.190511D+01 0.635476D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.749528D+00 0.190511D+01 0.635476D+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 0.445105D+02 0.659578D+01 0.733880D+01 aniso 0.157389D+02 0.233227D+01 0.259500D+01 xx 0.527797D+02 0.782114D+01 0.870219D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.349142D+02 0.517375D+01 0.575658D+01 zx -0.120679D+01 -0.178828D+00 -0.198973D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.458377D+02 0.679245D+01 0.755762D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H6O2\BESSELMAN\03-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C3H6O2 methyl formate\\0,1\C,0.0036122272,0.0000000037,- 0.0043826458\C,-0.015309112,0.0000000027,1.5010697344\O,0.9559772996,- 0.0000000028,2.2147462867\O,-1.2824301526,0.0000000087,1.9711085883\C, -1.4155590729,0.0000000083,3.4034841328\H,-2.4853247607,0.0000000135,3 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443,-0.00014684,-0.00010926,0.00001425,0.00022778,0.00644513,0.0094731 6,0.00438761,0.00396766,0.00991677,0.00371169,0.04786960,0.08139182,0. 08307839\\0.00008776,0.,-0.00004853,0.00018581,0.,-0.00003212,-0.00002 624,0.,-0.00002189,-0.00013775,0.,0.00007101,-0.00013165,0.,-0.0000696 5,0.00001131,0.,-0.00001486,0.00005290,0.00001796,0.00002973,0.0000529 0,-0.00001796,0.00002973,-0.00004306,-0.00000813,0.00001413,-0.0000089 1,0.,0.00002832,-0.00004306,0.00000813,0.00001413\\\@ The archive entry for this job was punched. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 4 minutes 52.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 53.4 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:13:03 2025.