Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359522/Gau-25147.inp" -scrdir="/scratch/webmo-13362/359522/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 7-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------- Methyl acetate (C3H6O2) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 2 B7 1 A6 3 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 1.5151 B2 1.3641 B3 1.41367 B4 1.11437 B5 1.11529 B6 1.11529 B7 1.21024 B8 1.11332 B9 1.11332 B10 1.11351 A1 110.2829 A2 116.15864 A3 108.06094 A4 110.29072 A5 110.29072 A6 124.77916 A7 110.4544 A8 110.4544 A9 110.53608 D1 -180. D2 180. D3 -58.46456 D4 58.46456 D5 -180. D6 -58.74284 D7 58.74284 D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,9) 1.1133 estimate D2E/DX2 ! ! R3 R(1,10) 1.1133 estimate D2E/DX2 ! ! R4 R(1,11) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3641 estimate D2E/DX2 ! ! R6 R(2,8) 1.2102 estimate D2E/DX2 ! ! R7 R(3,4) 1.4137 estimate D2E/DX2 ! ! R8 R(4,5) 1.1144 estimate D2E/DX2 ! ! R9 R(4,6) 1.1153 estimate D2E/DX2 ! ! R10 R(4,7) 1.1153 estimate D2E/DX2 ! ! A1 A(2,1,9) 110.4544 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.4544 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.5361 estimate D2E/DX2 ! ! A4 A(9,1,10) 106.4417 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4315 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4315 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2829 estimate D2E/DX2 ! ! A8 A(1,2,8) 124.7792 estimate D2E/DX2 ! ! A9 A(3,2,8) 124.9379 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.1586 estimate D2E/DX2 ! ! A11 A(3,4,5) 108.0609 estimate D2E/DX2 ! ! A12 A(3,4,6) 110.2907 estimate D2E/DX2 ! ! A13 A(3,4,7) 110.2907 estimate D2E/DX2 ! ! A14 A(5,4,6) 111.0317 estimate D2E/DX2 ! ! A15 A(5,4,7) 111.0317 estimate D2E/DX2 ! ! A16 A(6,4,7) 106.1507 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -58.7428 estimate D2E/DX2 ! ! D2 D(9,1,2,8) 121.2572 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 58.7428 estimate D2E/DX2 ! ! D4 D(10,1,2,8) -121.2572 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(11,1,2,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -58.4646 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 58.4646 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.515104 3 8 0 1.279517 0.000000 1.987978 4 6 0 1.424237 0.000000 3.394220 5 1 0 2.513505 0.000000 3.629433 6 1 0 0.919576 0.891595 3.834964 7 1 0 0.919576 -0.891595 3.834964 8 8 0 -0.994039 0.000000 2.205443 9 1 0 0.541255 0.891710 -0.389062 10 1 0 0.541255 -0.891710 -0.389062 11 1 0 -1.042750 0.000000 -0.390617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515104 0.000000 3 O 2.364153 1.364102 0.000000 4 C 3.680921 2.357865 1.413669 0.000000 5 H 4.414804 3.284523 2.053558 1.114374 0.000000 6 H 4.043205 2.649964 2.082272 1.115293 1.837877 7 H 4.043205 2.649964 2.082272 1.115293 1.837877 8 O 2.419110 1.210240 2.283933 2.694670 3.785579 9 H 1.113316 2.171164 2.643954 3.985978 4.564342 10 H 1.113316 2.171164 2.643954 3.985978 4.564342 11 H 1.113512 2.172349 3.324250 4.517855 5.367285 6 7 8 9 10 6 H 0.000000 7 H 1.783190 0.000000 8 O 2.666871 2.666871 0.000000 9 H 4.240933 4.600619 3.143840 0.000000 10 H 4.600619 4.240933 3.143840 1.783420 0.000000 11 H 4.743543 4.743543 2.596517 1.817752 1.817752 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 1.169771 1.455784 0.000000 2 6 0 0.000000 0.492883 0.000000 3 8 0 0.448084 -0.795525 0.000000 4 6 0 -0.545663 -1.800973 0.000000 5 1 0 -0.034997 -2.791454 0.000000 6 1 0 -1.206678 -1.691447 0.891595 7 1 0 -1.206678 -1.691447 -0.891595 8 8 0 -1.164738 0.821619 0.000000 9 1 0 1.814141 1.285157 0.891710 10 1 0 1.814141 1.285157 -0.891710 11 1 0 0.808652 2.509113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9895436 4.1300413 3.0344482 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3416861005 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.88D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.829250591 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2927625512D-01 E2= -0.9580403377D-01 alpha-beta T2 = 0.1683745404D+00 E2= -0.5489560702D+00 beta-beta T2 = 0.2927625512D-01 E2= -0.9580403377D-01 ANorm= 0.1107667392D+01 E2 = -0.7405641378D+00 EUMP2 = -0.26756981472902D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.92D-03 Max=1.09D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-03 Max=2.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.11D-04 Max=7.65D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.09D-04 Max=5.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.64D-05 Max=6.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.72D-05 Max=4.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.17D-06 Max=4.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.53D-06 Max=1.37D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.83D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-07 Max=1.97D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.52D-08 Max=2.95D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.00D-09 Max=4.23D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.98D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.64D-10 Max=3.32D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.74D-11 Max=3.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.61073 -20.55673 -11.38937 -11.29316 -11.24940 Alpha occ. eigenvalues -- -1.45621 -1.36023 -1.02715 -0.93839 -0.77532 Alpha occ. eigenvalues -- -0.69049 -0.67330 -0.67036 -0.58855 -0.58453 Alpha occ. eigenvalues -- -0.55450 -0.52257 -0.51402 -0.45595 -0.44619 Alpha virt. eigenvalues -- 0.18051 0.24343 0.25814 0.28965 0.30392 Alpha virt. eigenvalues -- 0.30521 0.33623 0.34032 0.40496 0.48846 Alpha virt. eigenvalues -- 0.53209 0.72772 0.73564 0.76024 0.77208 Alpha virt. eigenvalues -- 0.80180 0.82909 0.86109 0.91279 0.95998 Alpha virt. eigenvalues -- 1.02811 1.09346 1.09629 1.10022 1.10797 Alpha virt. eigenvalues -- 1.16102 1.17215 1.19120 1.21369 1.27369 Alpha virt. eigenvalues -- 1.35845 1.36206 1.37412 1.50189 1.64050 Alpha virt. eigenvalues -- 1.65082 1.70906 1.79618 1.80237 1.90695 Alpha virt. eigenvalues -- 1.98950 2.04632 2.09310 2.11899 2.19775 Alpha virt. eigenvalues -- 2.27330 2.30913 2.37893 2.41311 2.43524 Alpha virt. eigenvalues -- 2.50293 2.50611 2.64709 2.65524 2.70403 Alpha virt. eigenvalues -- 2.77092 2.93628 3.02129 3.07118 3.30073 Alpha virt. eigenvalues -- 3.36947 3.47743 4.38530 4.47344 4.56866 Alpha virt. eigenvalues -- 4.66967 4.86088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220230 0.369479 -0.094751 0.004778 -0.000017 -0.000061 2 C 0.369479 4.139160 0.256041 -0.028248 0.003676 -0.005299 3 O -0.094751 0.256041 8.447013 0.165168 -0.030810 -0.033959 4 C 0.004778 -0.028248 0.165168 4.870109 0.391367 0.391762 5 H -0.000017 0.003676 -0.030810 0.391367 0.505844 -0.026908 6 H -0.000061 -0.005299 -0.033959 0.391762 -0.026908 0.529637 7 H -0.000061 -0.005299 -0.033959 0.391762 -0.026908 -0.037074 8 O -0.063745 0.581093 -0.074718 0.003272 0.000296 0.003328 9 H 0.374000 -0.028394 0.002306 -0.000161 -0.000007 -0.000006 10 H 0.374000 -0.028394 0.002306 -0.000161 -0.000007 0.000003 11 H 0.381157 -0.034881 0.002737 -0.000113 0.000001 0.000005 7 8 9 10 11 1 C -0.000061 -0.063745 0.374000 0.374000 0.381157 2 C -0.005299 0.581093 -0.028394 -0.028394 -0.034881 3 O -0.033959 -0.074718 0.002306 0.002306 0.002737 4 C 0.391762 0.003272 -0.000161 -0.000161 -0.000113 5 H -0.026908 0.000296 -0.000007 -0.000007 0.000001 6 H -0.037074 0.003328 -0.000006 0.000003 0.000005 7 H 0.529637 0.003328 0.000003 -0.000006 0.000005 8 O 0.003328 8.108872 0.000996 0.000996 0.002814 9 H 0.000003 0.000996 0.492836 -0.022555 -0.019474 10 H -0.000006 0.000996 -0.022555 0.492836 -0.019474 11 H 0.000005 0.002814 -0.019474 -0.019474 0.481364 Mulliken charges: 1 1 C -0.565010 2 C 0.781064 3 O -0.607375 4 C -0.189533 5 H 0.183473 6 H 0.178571 7 H 0.178571 8 O -0.566532 9 H 0.200456 10 H 0.200456 11 H 0.205859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041760 2 C 0.781064 3 O -0.607375 4 C 0.351083 8 O -0.566532 Electronic spatial extent (au): = 433.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7111 Y= -0.9850 Z= 0.0000 Tot= 1.9744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7783 YY= -26.8141 ZZ= -29.3583 XY= 5.2870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1281 YY= 2.8361 ZZ= 0.2920 XY= 5.2870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5873 YYY= -7.2911 ZZZ= 0.0000 XYY= 0.4274 XXY= -2.1967 XXZ= 0.0000 XZZ= -0.5031 YZZ= 0.0917 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.0573 YYYY= -312.0779 ZZZZ= -39.2597 XXXY= -37.3294 XXXZ= 0.0000 YYYX= -39.7115 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.4771 XXZZ= -32.3891 YYZZ= -65.3036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.5585 N-N= 1.803416861005D+02 E-N=-9.875267849632D+02 KE= 2.658992082955D+02 Symmetry A' KE= 2.538624090562D+02 Symmetry A" KE= 1.203679923934D+01 Calling FoFJK, ICntrl= 10002127 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 0.002725072 0.000000000 -0.013329161 2 6 0.008655435 0.000000000 -0.015706076 3 8 0.000772186 0.000000000 -0.016739934 4 6 -0.009111637 0.000000000 0.030506573 5 1 -0.016658268 0.000000000 -0.006715196 6 1 0.009435003 -0.009367799 -0.005159985 7 1 0.009435003 0.009367800 -0.005159985 8 8 -0.006262625 0.000000000 0.012207406 9 1 -0.006554108 -0.009732918 0.005943895 10 1 -0.006554108 0.009732918 0.005943895 11 1 0.014118049 0.000000000 0.008208568 ------------------------------------------------------------------- Cartesian Forces: Max 0.030506573 RMS 0.010047689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017700357 RMS 0.007411705 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 --- 0.00566 0.00967 0.01511 0.02167 0.07138 Eigenvalues --- 0.07307 0.10404 0.10419 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30843 0.32046 0.32046 Eigenvalues --- 0.32141 0.32231 0.32251 0.32251 0.43428 Eigenvalues --- 0.52127 0.99841 RFO step: Lambda=-6.51830454D-03 EMin= 5.66146902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03189831 RMS(Int)= 0.00052720 Iteration 2 RMS(Cart)= 0.00059417 RMS(Int)= 0.00021782 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021782 ClnCor: largest displacement from symmetrization is 4.20D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 -0.00677 0.00000 -0.02149 -0.02149 2.84165 R2 2.10386 -0.01306 0.00000 -0.03969 -0.03969 2.06417 R3 2.10386 -0.01306 0.00000 -0.03969 -0.03969 2.06417 R4 2.10423 -0.01610 0.00000 -0.04896 -0.04896 2.05527 R5 2.57778 -0.00688 0.00000 -0.01304 -0.01304 2.56474 R6 2.28702 0.01211 0.00000 0.01205 0.01205 2.29907 R7 2.67145 0.01269 0.00000 0.02880 0.02880 2.70025 R8 2.10586 -0.01770 0.00000 -0.05398 -0.05398 2.05189 R9 2.10760 -0.01380 0.00000 -0.04220 -0.04220 2.06540 R10 2.10760 -0.01380 0.00000 -0.04220 -0.04220 2.06540 A1 1.92779 -0.00105 0.00000 -0.00515 -0.00522 1.92257 A2 1.92779 -0.00105 0.00000 -0.00515 -0.00522 1.92257 A3 1.92922 -0.00362 0.00000 -0.02411 -0.02424 1.90498 A4 1.85776 0.00195 0.00000 0.01649 0.01648 1.87424 A5 1.90994 0.00202 0.00000 0.00989 0.00977 1.91971 A6 1.90994 0.00202 0.00000 0.00989 0.00977 1.91971 A7 1.92480 -0.00005 0.00000 -0.00021 -0.00021 1.92459 A8 2.17781 0.00741 0.00000 0.02888 0.02888 2.20668 A9 2.18058 -0.00735 0.00000 -0.02867 -0.02867 2.15191 A10 2.02735 -0.00973 0.00000 -0.03792 -0.03792 1.98943 A11 1.88602 -0.00712 0.00000 -0.05019 -0.05037 1.83564 A12 1.92494 0.00271 0.00000 0.01998 0.01946 1.94440 A13 1.92494 0.00271 0.00000 0.01998 0.01946 1.94440 A14 1.93787 -0.00068 0.00000 -0.01128 -0.01146 1.92641 A15 1.93787 -0.00068 0.00000 -0.01128 -0.01146 1.92641 A16 1.85268 0.00338 0.00000 0.03504 0.03425 1.88692 D1 -1.02526 -0.00056 0.00000 -0.00699 -0.00693 -1.03219 D2 2.11634 -0.00056 0.00000 -0.00699 -0.00693 2.10940 D3 1.02526 0.00056 0.00000 0.00699 0.00693 1.03219 D4 -2.11634 0.00056 0.00000 0.00699 0.00693 -2.10940 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.02040 -0.00370 0.00000 -0.03349 -0.03395 -1.05435 D11 1.02040 0.00370 0.00000 0.03349 0.03395 1.05435 Item Value Threshold Converged? Maximum Force 0.017700 0.000450 NO RMS Force 0.007412 0.000300 NO Maximum Displacement 0.104038 0.001800 NO RMS Displacement 0.032238 0.001200 NO Predicted change in Energy=-3.345151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009707 0.000000 -0.000587 2 6 0 0.017558 0.000000 1.503126 3 8 0 1.293141 0.000000 1.966687 4 6 0 1.393172 0.000000 3.392090 5 1 0 2.458450 0.000000 3.602256 6 1 0 0.919865 0.884859 3.825190 7 1 0 0.919865 -0.884859 3.825190 8 8 0 -0.957478 0.000000 2.230766 9 1 0 0.533714 0.880249 -0.379701 10 1 0 0.533714 -0.880249 -0.379701 11 1 0 -1.019576 0.000000 -0.351949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503734 0.000000 3 O 2.348909 1.357203 0.000000 4 C 3.663910 2.336771 1.428908 0.000000 5 H 4.356239 3.219363 2.008240 1.085812 0.000000 6 H 4.030872 2.643692 2.091970 1.092964 1.788832 7 H 4.030872 2.643692 2.091970 1.092964 1.788832 8 O 2.431950 1.216616 2.266059 2.621875 3.680971 9 H 1.092313 2.141563 2.618607 3.967355 4.509481 10 H 1.092313 2.141563 2.618607 3.967355 4.509481 11 H 1.087602 2.125312 3.274863 4.454119 5.266156 6 7 8 9 10 6 H 0.000000 7 H 1.769717 0.000000 8 O 2.617169 2.617169 0.000000 9 H 4.222586 4.576660 3.132575 0.000000 10 H 4.576660 4.222586 3.132575 1.760497 0.000000 11 H 4.689657 4.689657 2.583461 1.785586 1.785586 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 1.127689 1.487594 0.000000 2 6 0 0.000000 0.492841 0.000000 3 8 0 0.489587 -0.772981 0.000000 4 6 0 -0.518487 -1.785683 0.000000 5 1 0 0.023705 -2.726435 0.000000 6 1 0 -1.156017 -1.713913 0.884859 7 1 0 -1.156017 -1.713913 -0.884859 8 8 0 -1.189362 0.748909 0.000000 9 1 0 1.757888 1.342127 0.880249 10 1 0 1.757888 1.342127 -0.880249 11 1 0 0.715540 2.494078 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0826222 4.2096336 3.0835211 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4484764640 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.85D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.000000 0.000000 -0.015054 Ang= -1.73 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.833314004 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2922657483D-01 E2= -0.9591853767D-01 alpha-beta T2 = 0.1668920964D+00 E2= -0.5479130282D+00 beta-beta T2 = 0.2922657483D-01 E2= -0.9591853767D-01 ANorm= 0.1106953136D+01 E2 = -0.7397501036D+00 EUMP2 = -0.26757306410768D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.93D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.32D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.08D-04 Max=8.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=5.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.76D-05 Max=6.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.70D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.88D-06 Max=4.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-06 Max=1.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-07 Max=2.43D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-08 Max=6.59D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.86D-08 Max=1.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.98D-09 Max=5.40D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.14D-09 Max=1.33D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.63D-10 Max=3.16D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.51D-11 Max=4.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000366497 0.000000000 -0.001017568 2 6 0.003145020 0.000000000 -0.002924249 3 8 -0.000404727 0.000000000 -0.004321291 4 6 -0.000135175 0.000000000 0.009603681 5 1 0.001965298 0.000000000 0.000438625 6 1 0.000258234 0.000156347 -0.002042281 7 1 0.000258234 -0.000156347 -0.002042281 8 8 -0.003629932 0.000000000 0.001507221 9 1 -0.000000242 0.000396555 0.000650199 10 1 -0.000000242 -0.000396555 0.000650199 11 1 -0.001089972 0.000000000 -0.000502255 ------------------------------------------------------------------- Cartesian Forces: Max 0.009603681 RMS 0.002211031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006107404 RMS 0.001578336 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= -3.25D-03 DEPred=-3.35D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7487D-01 Trust test= 9.71D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00944 0.01511 0.02167 0.07349 Eigenvalues --- 0.07368 0.10294 0.10710 0.15496 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16503 0.24918 Eigenvalues --- 0.25000 0.25856 0.30754 0.30998 0.32046 Eigenvalues --- 0.32181 0.32225 0.32251 0.33862 0.42884 Eigenvalues --- 0.52917 0.98712 RFO step: Lambda=-2.76106062D-04 EMin= 5.66146902D-03 Quartic linear search produced a step of -0.01933. Iteration 1 RMS(Cart)= 0.00651056 RMS(Int)= 0.00004145 Iteration 2 RMS(Cart)= 0.00003667 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 ClnCor: largest displacement from symmetrization is 8.43D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84165 0.00023 0.00042 -0.00066 -0.00024 2.84140 R2 2.06417 0.00009 0.00077 -0.00226 -0.00150 2.06268 R3 2.06417 0.00009 0.00077 -0.00226 -0.00150 2.06268 R4 2.05527 0.00119 0.00095 0.00049 0.00143 2.05670 R5 2.56474 0.00238 0.00025 0.00365 0.00390 2.56865 R6 2.29907 0.00381 -0.00023 0.00451 0.00427 2.30334 R7 2.70025 0.00611 -0.00056 0.01562 0.01507 2.71531 R8 2.05189 0.00201 0.00104 0.00267 0.00371 2.05560 R9 2.06540 -0.00079 0.00082 -0.00514 -0.00432 2.06108 R10 2.06540 -0.00079 0.00082 -0.00514 -0.00432 2.06108 A1 1.92257 -0.00094 0.00010 -0.00622 -0.00613 1.91644 A2 1.92257 -0.00094 0.00010 -0.00622 -0.00613 1.91644 A3 1.90498 0.00051 0.00047 0.00176 0.00223 1.90721 A4 1.87424 0.00086 -0.00032 0.00592 0.00558 1.87983 A5 1.91971 0.00025 -0.00019 0.00238 0.00220 1.92191 A6 1.91971 0.00025 -0.00019 0.00238 0.00220 1.92191 A7 1.92459 0.00099 0.00000 0.00388 0.00388 1.92847 A8 2.20668 -0.00160 -0.00056 -0.00442 -0.00498 2.20171 A9 2.15191 0.00061 0.00055 0.00054 0.00110 2.15301 A10 1.98943 0.00186 0.00073 0.00485 0.00558 1.99501 A11 1.83564 0.00089 0.00097 0.00258 0.00355 1.83920 A12 1.94440 -0.00232 -0.00038 -0.01321 -0.01362 1.93078 A13 1.94440 -0.00232 -0.00038 -0.01321 -0.01362 1.93078 A14 1.92641 0.00078 0.00022 0.00445 0.00467 1.93108 A15 1.92641 0.00078 0.00022 0.00445 0.00467 1.93108 A16 1.88692 0.00216 -0.00066 0.01453 0.01381 1.90074 D1 -1.03219 0.00005 0.00013 0.00018 0.00031 -1.03189 D2 2.10940 0.00005 0.00013 0.00018 0.00031 2.10971 D3 1.03219 -0.00005 -0.00013 -0.00018 -0.00031 1.03189 D4 -2.10940 -0.00005 -0.00013 -0.00018 -0.00031 -2.10971 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.05435 0.00023 0.00066 -0.00016 0.00046 -1.05389 D11 1.05435 -0.00023 -0.00066 0.00016 -0.00046 1.05389 Item Value Threshold Converged? Maximum Force 0.006107 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.018866 0.001800 NO RMS Displacement 0.006520 0.001200 NO Predicted change in Energy=-1.394260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007285 0.000000 -0.003693 2 6 0 0.016715 0.000000 1.499882 3 8 0 1.292920 0.000000 1.967762 4 6 0 1.397450 0.000000 3.400836 5 1 0 2.464487 0.000000 3.612239 6 1 0 0.922285 0.887408 3.820718 7 1 0 0.922285 -0.887408 3.820718 8 8 0 -0.962988 0.000000 2.225033 9 1 0 0.531996 0.881411 -0.376805 10 1 0 0.531996 -0.881411 -0.376805 11 1 0 -1.022298 0.000000 -0.356519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503605 0.000000 3 O 2.353613 1.359269 0.000000 4 C 3.677414 2.349479 1.436881 0.000000 5 H 4.371819 3.233209 2.019127 1.087777 0.000000 6 H 4.031233 2.644585 2.087656 1.090676 1.791463 7 H 4.031233 2.644585 2.087656 1.090676 1.791463 8 O 2.430771 1.218877 2.270531 2.637078 3.697557 9 H 1.091522 2.136436 2.617802 3.974477 4.519279 10 H 1.091522 2.136436 2.617802 3.974477 4.519279 11 H 1.088360 2.127386 3.280627 4.469104 5.282869 6 7 8 9 10 6 H 0.000000 7 H 1.774815 0.000000 8 O 2.624492 2.624492 0.000000 9 H 4.215633 4.571679 3.127527 0.000000 10 H 4.571679 4.215633 3.127527 1.762822 0.000000 11 H 4.692355 4.692355 2.582232 1.786932 1.786932 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 1.122354 1.495188 0.000000 2 6 0 0.000000 0.494614 0.000000 3 8 0 0.492069 -0.772461 0.000000 4 6 0 -0.514529 -1.797833 0.000000 5 1 0 0.031842 -2.738438 0.000000 6 1 0 -1.143661 -1.718613 0.887408 7 1 0 -1.143661 -1.718613 -0.887408 8 8 0 -1.191643 0.750833 0.000000 9 1 0 1.749118 1.347876 0.881411 10 1 0 1.749118 1.347876 -0.881411 11 1 0 0.706883 2.501125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0743253 4.1817617 3.0682641 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1042757029 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.91D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001716 Ang= -0.20 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") Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.833085226 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2927593430D-01 E2= -0.9594591760D-01 alpha-beta T2 = 0.1671988252D+00 E2= -0.5482406529D+00 beta-beta T2 = 0.2927593430D-01 E2= -0.9594591760D-01 ANorm= 0.1107136258D+01 E2 = -0.7401324881D+00 EUMP2 = -0.26757321771422D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.96D-03 Max=1.09D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.14D-04 Max=8.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-04 Max=5.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=6.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.75D-05 Max=3.78D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.99D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.50D-07 Max=2.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.99D-08 Max=7.47D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.09D-09 Max=6.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-09 Max=1.04D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.98D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.71D-11 Max=4.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000009755 0.000000000 0.000191597 2 6 0.001034983 0.000000000 0.001113995 3 8 -0.000142165 0.000000000 -0.002744968 4 6 -0.000506336 0.000000000 0.002558252 5 1 0.000467195 0.000000000 -0.000434231 6 1 -0.000227031 0.000495774 -0.000146078 7 1 -0.000227031 -0.000495774 -0.000146078 8 8 -0.000485631 0.000000000 0.000164343 9 1 0.000299645 0.000488240 -0.000238307 10 1 0.000299645 -0.000488240 -0.000238307 11 1 -0.000503519 0.000000000 -0.000080218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744968 RMS 0.000759625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791132 RMS 0.000488346 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= -1.54D-04 DEPred=-1.39D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 7.9863D-01 1.0085D-01 Trust test= 1.10D+00 RLast= 3.36D-02 DXMaxT set to 4.75D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00946 0.01511 0.02167 0.07364 Eigenvalues --- 0.07427 0.10194 0.10751 0.13091 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.17109 0.24710 Eigenvalues --- 0.25095 0.27667 0.30864 0.31960 0.32046 Eigenvalues --- 0.32212 0.32251 0.33650 0.33991 0.36853 Eigenvalues --- 0.55542 0.98242 RFO step: Lambda=-3.23417511D-05 EMin= 5.66146902D-03 Quartic linear search produced a step of 0.11905. Iteration 1 RMS(Cart)= 0.00313529 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 ClnCor: largest displacement from symmetrization is 1.19D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84140 0.00036 -0.00003 0.00112 0.00109 2.84250 R2 2.06268 0.00062 -0.00018 0.00178 0.00160 2.06428 R3 2.06268 0.00062 -0.00018 0.00178 0.00160 2.06428 R4 2.05670 0.00050 0.00017 0.00129 0.00146 2.05816 R5 2.56865 -0.00091 0.00046 -0.00208 -0.00162 2.56703 R6 2.30334 0.00049 0.00051 0.00066 0.00117 2.30451 R7 2.71531 0.00179 0.00179 0.00491 0.00670 2.72201 R8 2.05560 0.00037 0.00044 0.00080 0.00124 2.05684 R9 2.06108 0.00045 -0.00051 0.00116 0.00065 2.06173 R10 2.06108 0.00045 -0.00051 0.00116 0.00065 2.06173 A1 1.91644 0.00006 -0.00073 0.00040 -0.00033 1.91611 A2 1.91644 0.00006 -0.00073 0.00040 -0.00033 1.91611 A3 1.90721 -0.00015 0.00027 -0.00136 -0.00109 1.90612 A4 1.87983 -0.00003 0.00066 0.00014 0.00080 1.88063 A5 1.92191 0.00003 0.00026 0.00023 0.00049 1.92239 A6 1.92191 0.00003 0.00026 0.00023 0.00049 1.92239 A7 1.92847 -0.00013 0.00046 -0.00060 -0.00014 1.92833 A8 2.20171 -0.00011 -0.00059 -0.00024 -0.00083 2.20088 A9 2.15301 0.00025 0.00013 0.00084 0.00097 2.15398 A10 1.99501 -0.00126 0.00066 -0.00600 -0.00534 1.98967 A11 1.83920 -0.00067 0.00042 -0.00543 -0.00502 1.83418 A12 1.93078 -0.00029 -0.00162 -0.00179 -0.00342 1.92736 A13 1.93078 -0.00029 -0.00162 -0.00179 -0.00342 1.92736 A14 1.93108 0.00039 0.00056 0.00243 0.00297 1.93405 A15 1.93108 0.00039 0.00056 0.00243 0.00297 1.93405 A16 1.90074 0.00045 0.00164 0.00387 0.00550 1.90624 D1 -1.03189 -0.00002 0.00004 -0.00033 -0.00029 -1.03218 D2 2.10971 -0.00002 0.00004 -0.00033 -0.00029 2.10942 D3 1.03189 0.00002 -0.00004 0.00033 0.00029 1.03218 D4 -2.10971 0.00002 -0.00004 0.00033 0.00029 -2.10942 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.05389 -0.00009 0.00005 -0.00125 -0.00120 -1.05509 D11 1.05389 0.00009 -0.00005 0.00125 0.00120 1.05509 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.006091 0.001800 NO RMS Displacement 0.003139 0.001200 NO Predicted change in Energy=-1.786985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007543 0.000000 -0.003341 2 6 0 0.019717 0.000000 1.500794 3 8 0 1.296034 0.000000 1.965875 4 6 0 1.395974 0.000000 3.402830 5 1 0 2.464000 0.000000 3.612609 6 1 0 0.919421 0.889428 3.817724 7 1 0 0.919421 -0.889428 3.817724 8 8 0 -0.959765 0.000000 2.227283 9 1 0 0.531790 0.882354 -0.377358 10 1 0 0.531790 -0.882354 -0.377358 11 1 0 -1.023793 0.000000 -0.353415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504184 0.000000 3 O 2.353300 1.358412 0.000000 4 C 3.678280 2.347727 1.440426 0.000000 5 H 4.371415 3.230213 2.018880 1.088433 0.000000 6 H 4.027795 2.639832 2.088603 1.091018 1.794123 7 H 4.027795 2.639832 2.088603 1.091018 1.794123 8 O 2.431331 1.219497 2.270895 2.632758 3.693412 9 H 1.092370 2.137340 2.617892 3.976831 4.520157 10 H 1.092370 2.137340 2.617892 3.976831 4.520157 11 H 1.089131 2.127676 3.280351 4.468182 5.281481 6 7 8 9 10 6 H 0.000000 7 H 1.778855 0.000000 8 O 2.617618 2.617618 0.000000 9 H 4.212959 4.570359 3.128489 0.000000 10 H 4.570359 4.212959 3.128489 1.764708 0.000000 11 H 4.686743 4.686743 2.581492 1.788564 1.788564 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 1.119388 1.497829 0.000000 2 6 0 0.000000 0.493070 0.000000 3 8 0 0.496226 -0.771464 0.000000 4 6 0 -0.514711 -1.797541 0.000000 5 1 0 0.035006 -2.736954 0.000000 6 1 0 -1.141146 -1.714965 0.889428 7 1 0 -1.141146 -1.714965 -0.889428 8 8 0 -1.192900 0.746369 0.000000 9 1 0 1.746753 1.352446 0.882354 10 1 0 1.746753 1.352446 -0.882354 11 1 0 0.699117 2.502607 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0711390 4.1840319 3.0695849 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0744274273 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.92D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000879 Ang= -0.10 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") Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.832862905 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2929978720D-01 E2= -0.9597092646D-01 alpha-beta T2 = 0.1673597690D+00 E2= -0.5484312759D+00 beta-beta T2 = 0.2929978720D-01 E2= -0.9597092646D-01 ANorm= 0.1107230483D+01 E2 = -0.7403731289D+00 EUMP2 = -0.26757323603363D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.97D-03 Max=1.09D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.15D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-04 Max=5.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.91D-05 Max=6.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.77D-05 Max=3.75D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.02D-06 Max=5.01D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=1.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.53D-07 Max=2.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.37D-08 Max=8.02D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-08 Max=3.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.44D-09 Max=6.23D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-09 Max=9.49D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.05D-10 Max=2.76D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.76D-11 Max=4.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000125387 0.000000000 0.000066959 2 6 0.000109616 0.000000000 0.000475426 3 8 -0.000366471 0.000000000 -0.000585584 4 6 0.000322931 0.000000000 0.000400323 5 1 -0.000126718 0.000000000 -0.000016923 6 1 -0.000049530 -0.000069830 0.000091586 7 1 -0.000049530 0.000069830 0.000091586 8 8 0.000208322 0.000000000 -0.000288921 9 1 0.000015596 -0.000021049 -0.000099741 10 1 0.000015596 0.000021049 -0.000099741 11 1 0.000045576 0.000000000 -0.000034970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585584 RMS 0.000190631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571947 RMS 0.000141710 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= -1.83D-05 DEPred=-1.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 7.9863D-01 4.1575D-02 Trust test= 1.03D+00 RLast= 1.39D-02 DXMaxT set to 4.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00566 0.00947 0.01511 0.02167 0.07374 Eigenvalues --- 0.07434 0.10484 0.10795 0.13558 0.16000 Eigenvalues --- 0.16000 0.16000 0.16088 0.17374 0.23972 Eigenvalues --- 0.25016 0.28183 0.30502 0.31583 0.32046 Eigenvalues --- 0.32213 0.32251 0.33065 0.33795 0.34745 Eigenvalues --- 0.55379 1.00099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.25328320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02429 -0.02429 Iteration 1 RMS(Cart)= 0.00098874 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.69D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 0.00017 0.00003 0.00058 0.00060 2.84310 R2 2.06428 0.00002 0.00004 0.00010 0.00013 2.06441 R3 2.06428 0.00002 0.00004 0.00010 0.00013 2.06441 R4 2.05816 -0.00003 0.00004 -0.00007 -0.00003 2.05812 R5 2.56703 -0.00026 -0.00004 -0.00054 -0.00058 2.56645 R6 2.30451 -0.00034 0.00003 -0.00027 -0.00024 2.30428 R7 2.72201 0.00057 0.00016 0.00171 0.00187 2.72389 R8 2.05684 -0.00013 0.00003 -0.00037 -0.00034 2.05650 R9 2.06173 0.00000 0.00002 -0.00004 -0.00003 2.06170 R10 2.06173 0.00000 0.00002 -0.00004 -0.00003 2.06170 A1 1.91611 0.00011 -0.00001 0.00063 0.00062 1.91673 A2 1.91611 0.00011 -0.00001 0.00063 0.00062 1.91673 A3 1.90612 0.00003 -0.00003 0.00018 0.00015 1.90628 A4 1.88063 -0.00012 0.00002 -0.00069 -0.00068 1.87995 A5 1.92239 -0.00007 0.00001 -0.00037 -0.00036 1.92204 A6 1.92239 -0.00007 0.00001 -0.00037 -0.00036 1.92204 A7 1.92833 0.00006 0.00000 0.00026 0.00026 1.92859 A8 2.20088 -0.00015 -0.00002 -0.00068 -0.00070 2.20018 A9 2.15398 0.00010 0.00002 0.00041 0.00044 2.15442 A10 1.98967 0.00023 -0.00013 0.00078 0.00065 1.99032 A11 1.83418 0.00000 -0.00012 -0.00006 -0.00019 1.83400 A12 1.92736 0.00010 -0.00008 0.00038 0.00030 1.92766 A13 1.92736 0.00010 -0.00008 0.00038 0.00030 1.92766 A14 1.93405 -0.00001 0.00007 0.00013 0.00021 1.93425 A15 1.93405 -0.00001 0.00007 0.00013 0.00021 1.93425 A16 1.90624 -0.00017 0.00013 -0.00091 -0.00078 1.90546 D1 -1.03218 0.00000 -0.00001 0.00005 0.00004 -1.03213 D2 2.10942 0.00000 -0.00001 0.00005 0.00004 2.10946 D3 1.03218 0.00000 0.00001 -0.00005 -0.00004 1.03213 D4 -2.10942 0.00000 0.00001 -0.00005 -0.00004 -2.10946 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.05509 0.00004 -0.00003 0.00032 0.00029 -1.05480 D11 1.05509 -0.00004 0.00003 -0.00032 -0.00029 1.05480 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.002792 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-1.120021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007373 0.000000 -0.003769 2 6 0 0.019701 0.000000 1.500685 3 8 0 1.295655 0.000000 1.965867 4 6 0 1.396363 0.000000 3.403763 5 1 0 2.464355 0.000000 3.612790 6 1 0 0.919835 0.889170 3.819201 7 1 0 0.919835 -0.889170 3.819201 8 8 0 -0.960115 0.000000 2.226513 9 1 0 0.531529 0.882194 -0.378497 10 1 0 0.531529 -0.882194 -0.378497 11 1 0 -1.023928 0.000000 -0.353890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504504 0.000000 3 O 2.353536 1.358106 0.000000 4 C 3.679751 2.348809 1.441419 0.000000 5 H 4.372214 3.230684 2.019459 1.088255 0.000000 6 H 4.029678 2.641284 2.089668 1.091005 1.794094 7 H 4.029678 2.641284 2.089668 1.091005 1.794094 8 O 2.431088 1.219371 2.270778 2.634180 3.694423 9 H 1.092441 2.138121 2.618816 3.978907 4.521555 10 H 1.092441 2.138121 2.618816 3.978907 4.521555 11 H 1.089113 2.128053 3.280508 4.469649 5.282297 6 7 8 9 10 6 H 0.000000 7 H 1.778341 0.000000 8 O 2.619445 2.619445 0.000000 9 H 4.215626 4.572656 3.128793 0.000000 10 H 4.572656 4.215626 3.128793 1.764387 0.000000 11 H 4.688659 4.688659 2.581192 1.788384 1.788384 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 1.119375 1.498272 0.000000 2 6 0 0.000000 0.493020 0.000000 3 8 0 0.496099 -0.771234 0.000000 4 6 0 -0.514882 -1.798661 0.000000 5 1 0 0.035516 -2.737469 0.000000 6 1 0 -1.141721 -1.716557 0.889170 7 1 0 -1.141721 -1.716557 -0.889170 8 8 0 -1.192663 0.746829 0.000000 9 1 0 1.747236 1.353521 0.882194 10 1 0 1.747236 1.353521 -0.882194 11 1 0 0.699014 2.502992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0730101 4.1807911 3.0679583 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0443755246 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.92D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 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") Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.832874975 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2929934702D-01 E2= -0.9596595626D-01 alpha-beta T2 = 0.1673677967D+00 E2= -0.5484302512D+00 beta-beta T2 = 0.2929934702D-01 E2= -0.9596595626D-01 ANorm= 0.1107233711D+01 E2 = -0.7403621637D+00 EUMP2 = -0.26757323713909D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.97D-03 Max=1.09D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.14D-04 Max=8.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-04 Max=5.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.90D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.76D-05 Max=3.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.02D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=1.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.53D-07 Max=2.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.35D-08 Max=8.00D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-08 Max=3.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.44D-09 Max=6.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-09 Max=9.58D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.06D-10 Max=2.77D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.75D-11 Max=4.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000002917 0.000000000 0.000043579 2 6 0.000058707 0.000000000 0.000147784 3 8 -0.000096126 0.000000000 0.000008505 4 6 0.000057362 0.000000000 -0.000054481 5 1 -0.000025064 0.000000000 -0.000026955 6 1 -0.000031134 -0.000010110 -0.000010686 7 1 -0.000031134 0.000010110 -0.000010686 8 8 0.000062932 0.000000000 -0.000078915 9 1 -0.000004208 -0.000019932 -0.000013735 10 1 -0.000004208 0.000019932 -0.000013735 11 1 0.000015792 0.000000000 0.000009324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147784 RMS 0.000042004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150774 RMS 0.000040628 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= -1.11D-06 DEPred=-1.12D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-03 DXNew= 7.9863D-01 8.5760D-03 Trust test= 9.87D-01 RLast= 2.86D-03 DXMaxT set to 4.75D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00566 0.00948 0.01511 0.02167 0.07370 Eigenvalues --- 0.07428 0.10163 0.10794 0.12845 0.15622 Eigenvalues --- 0.16000 0.16000 0.16029 0.17173 0.23065 Eigenvalues --- 0.24969 0.28328 0.31089 0.32046 0.32182 Eigenvalues --- 0.32218 0.32251 0.33574 0.35030 0.38150 Eigenvalues --- 0.55882 0.97669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.22734912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97987 0.02702 -0.00689 Iteration 1 RMS(Cart)= 0.00027833 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.55D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84310 -0.00003 0.00000 -0.00004 -0.00004 2.84306 R2 2.06441 -0.00001 0.00001 -0.00004 -0.00003 2.06438 R3 2.06441 -0.00001 0.00001 -0.00004 -0.00003 2.06438 R4 2.05812 -0.00002 0.00001 -0.00006 -0.00005 2.05808 R5 2.56645 -0.00015 0.00000 -0.00029 -0.00029 2.56616 R6 2.30428 -0.00010 0.00001 -0.00012 -0.00011 2.30417 R7 2.72389 -0.00010 0.00001 -0.00015 -0.00014 2.72375 R8 2.05650 -0.00003 0.00002 -0.00011 -0.00009 2.05641 R9 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R10 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 A1 1.91673 0.00003 -0.00001 0.00020 0.00018 1.91691 A2 1.91673 0.00003 -0.00001 0.00020 0.00018 1.91691 A3 1.90628 -0.00001 -0.00001 -0.00005 -0.00006 1.90622 A4 1.87995 -0.00002 0.00002 -0.00019 -0.00018 1.87978 A5 1.92204 -0.00001 0.00001 -0.00007 -0.00006 1.92197 A6 1.92204 -0.00001 0.00001 -0.00007 -0.00006 1.92197 A7 1.92859 0.00000 -0.00001 0.00003 0.00002 1.92861 A8 2.20018 -0.00003 0.00001 -0.00018 -0.00017 2.20000 A9 2.15442 0.00003 0.00000 0.00015 0.00015 2.15457 A10 1.99032 -0.00009 -0.00005 -0.00018 -0.00023 1.99010 A11 1.83400 -0.00001 -0.00003 0.00006 0.00003 1.83403 A12 1.92766 -0.00002 -0.00003 -0.00012 -0.00015 1.92751 A13 1.92766 -0.00002 -0.00003 -0.00012 -0.00015 1.92751 A14 1.93425 0.00003 0.00002 0.00024 0.00026 1.93451 A15 1.93425 0.00003 0.00002 0.00024 0.00026 1.93451 A16 1.90546 -0.00001 0.00005 -0.00029 -0.00023 1.90523 D1 -1.03213 0.00000 0.00000 0.00000 0.00000 -1.03214 D2 2.10946 0.00000 0.00000 0.00000 0.00000 2.10946 D3 1.03213 0.00000 0.00000 0.00000 0.00000 1.03214 D4 -2.10946 0.00000 0.00000 0.00000 0.00000 -2.10946 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.05480 0.00002 -0.00001 0.00026 0.00025 -1.05455 D11 1.05480 -0.00002 0.00001 -0.00026 -0.00025 1.05455 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-7.840681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.2194 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4414 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,6) 1.091 -DE/DX = 0.0 ! ! R10 R(4,7) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.8206 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8206 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2216 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.7132 -DE/DX = 0.0 ! ! A5 A(9,1,11) 110.1246 -DE/DX = 0.0 ! ! A6 A(10,1,11) 110.1246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5001 -DE/DX = 0.0 ! ! A8 A(1,2,8) 126.0608 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.4391 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.037 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 105.0803 -DE/DX = 0.0 ! ! A12 A(3,4,6) 110.4468 -DE/DX = 0.0 ! ! A13 A(3,4,7) 110.4468 -DE/DX = 0.0 ! ! A14 A(5,4,6) 110.8245 -DE/DX = 0.0 ! ! A15 A(5,4,7) 110.8245 -DE/DX = 0.0 ! ! A16 A(6,4,7) 109.175 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -59.137 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 120.863 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.137 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) -120.863 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -60.4356 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 60.4356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007373 0.000000 -0.003769 2 6 0 0.019701 0.000000 1.500685 3 8 0 1.295655 0.000000 1.965867 4 6 0 1.396363 0.000000 3.403763 5 1 0 2.464355 0.000000 3.612790 6 1 0 0.919835 0.889170 3.819201 7 1 0 0.919835 -0.889170 3.819201 8 8 0 -0.960115 0.000000 2.226513 9 1 0 0.531529 0.882194 -0.378497 10 1 0 0.531529 -0.882194 -0.378497 11 1 0 -1.023928 0.000000 -0.353890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504504 0.000000 3 O 2.353536 1.358106 0.000000 4 C 3.679751 2.348809 1.441419 0.000000 5 H 4.372214 3.230684 2.019459 1.088255 0.000000 6 H 4.029678 2.641284 2.089668 1.091005 1.794094 7 H 4.029678 2.641284 2.089668 1.091005 1.794094 8 O 2.431088 1.219371 2.270778 2.634180 3.694423 9 H 1.092441 2.138121 2.618816 3.978907 4.521555 10 H 1.092441 2.138121 2.618816 3.978907 4.521555 11 H 1.089113 2.128053 3.280508 4.469649 5.282297 6 7 8 9 10 6 H 0.000000 7 H 1.778341 0.000000 8 O 2.619445 2.619445 0.000000 9 H 4.215626 4.572656 3.128793 0.000000 10 H 4.572656 4.215626 3.128793 1.764387 0.000000 11 H 4.688659 4.688659 2.581192 1.788384 1.788384 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 1.119375 1.498272 0.000000 2 6 0 0.000000 0.493020 0.000000 3 8 0 0.496099 -0.771234 0.000000 4 6 0 -0.514882 -1.798661 0.000000 5 1 0 0.035516 -2.737469 0.000000 6 1 0 -1.141721 -1.716557 0.889170 7 1 0 -1.141721 -1.716557 -0.889170 8 8 0 -1.192663 0.746829 0.000000 9 1 0 1.747236 1.353521 0.882194 10 1 0 1.747236 1.353521 -0.882194 11 1 0 0.699014 2.502992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0730101 4.1807911 3.0679583 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.60896 -20.55228 -11.38569 -11.28594 -11.24204 Alpha occ. eigenvalues -- -1.45131 -1.34953 -1.03297 -0.94511 -0.77400 Alpha occ. eigenvalues -- -0.68920 -0.67075 -0.66967 -0.59292 -0.58762 Alpha occ. eigenvalues -- -0.55606 -0.52681 -0.51844 -0.45685 -0.44443 Alpha virt. eigenvalues -- 0.18272 0.24672 0.26315 0.29192 0.31055 Alpha virt. eigenvalues -- 0.31163 0.33197 0.34404 0.40532 0.49279 Alpha virt. eigenvalues -- 0.52933 0.72838 0.72871 0.75617 0.77748 Alpha virt. eigenvalues -- 0.80448 0.81392 0.85854 0.90777 0.95148 Alpha virt. eigenvalues -- 1.03442 1.10561 1.11524 1.11668 1.12568 Alpha virt. eigenvalues -- 1.17998 1.18876 1.20217 1.22031 1.27826 Alpha virt. eigenvalues -- 1.35588 1.36486 1.37582 1.49280 1.63810 Alpha virt. eigenvalues -- 1.65733 1.71654 1.79349 1.79536 1.92623 Alpha virt. eigenvalues -- 1.99210 2.05909 2.09938 2.12598 2.19663 Alpha virt. eigenvalues -- 2.27997 2.33302 2.35600 2.42118 2.44664 Alpha virt. eigenvalues -- 2.51780 2.54472 2.64934 2.65898 2.70795 Alpha virt. eigenvalues -- 2.78449 2.94068 3.00915 3.06895 3.29394 Alpha virt. eigenvalues -- 3.36350 3.47353 4.38249 4.46959 4.57170 Alpha virt. eigenvalues -- 4.68088 4.86749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204416 0.373828 -0.096061 0.005045 -0.000017 -0.000052 2 C 0.373828 4.146681 0.259168 -0.029031 0.004058 -0.004831 3 O -0.096061 0.259168 8.450356 0.168605 -0.032100 -0.031156 4 C 0.005045 -0.029031 0.168605 4.856076 0.393520 0.393884 5 H -0.000017 0.004058 -0.032100 0.393520 0.507362 -0.028157 6 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 0.515071 7 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 -0.033390 8 O -0.061775 0.576323 -0.078093 0.001443 0.000555 0.002983 9 H 0.376792 -0.028800 0.002280 -0.000158 -0.000010 -0.000008 10 H 0.376792 -0.028800 0.002280 -0.000158 -0.000010 0.000005 11 H 0.382909 -0.036939 0.003134 -0.000138 0.000001 0.000006 7 8 9 10 11 1 C -0.000052 -0.061775 0.376792 0.376792 0.382909 2 C -0.004831 0.576323 -0.028800 -0.028800 -0.036939 3 O -0.031156 -0.078093 0.002280 0.002280 0.003134 4 C 0.393884 0.001443 -0.000158 -0.000158 -0.000138 5 H -0.028157 0.000555 -0.000010 -0.000010 0.000001 6 H -0.033390 0.002983 -0.000008 0.000005 0.000006 7 H 0.515071 0.002983 0.000005 -0.000008 0.000006 8 O 0.002983 8.131709 0.000982 0.000982 0.003096 9 H 0.000005 0.000982 0.485889 -0.021737 -0.019118 10 H -0.000008 0.000982 -0.021737 0.485889 -0.019118 11 H 0.000006 0.003096 -0.019118 -0.019118 0.478105 Mulliken charges: 1 1 C -0.561823 2 C 0.773174 3 O -0.617256 4 C -0.182973 5 H 0.182954 6 H 0.185645 7 H 0.185645 8 O -0.581189 9 H 0.203883 10 H 0.203883 11 H 0.208057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C 0.773174 3 O -0.617256 4 C 0.371272 8 O -0.581189 Electronic spatial extent (au): = 428.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7318 Y= -0.9123 Z= 0.0000 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0678 YY= -26.2755 ZZ= -29.1000 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5867 YY= 3.2056 ZZ= 0.3811 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9381 YYY= -7.2092 ZZZ= 0.0000 XYY= 0.0210 XXY= -2.3133 XXZ= 0.0000 XZZ= -0.4802 YZZ= -0.1603 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.9109 YYYY= -311.2291 ZZZZ= -38.2163 XXXY= -34.6044 XXXZ= 0.0000 YYYX= -37.8360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.3620 XXZZ= -31.3853 YYZZ= -63.7663 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2884 N-N= 1.810443755246D+02 E-N=-9.891352345763D+02 KE= 2.660618836214D+02 Symmetry A' KE= 2.539678189122D+02 Symmetry A" KE= 1.209406470911D+01 B after Tr= -0.014701 0.000000 0.002032 Rot= 1.000000 0.000000 0.000241 0.000000 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,2,B7,1,A6,3,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=1.50450427 B2=1.35810637 B3=1.44141867 B4=1.08825513 B5=1.09100493 B6=1.09100493 B7=1.21937063 B8=1.092441 B9=1.092441 B10=1.08911265 A1=110.50009572 A2=114.03697795 A3=105.08028185 A4=110.44681379 A5=110.44681379 A6=126.06081207 A7=109.82063786 A8=109.82063786 A9=109.22156777 D1=180. D2=180. D3=-60.43558004 D4=60.43558004 D5=180. D6=-59.13697228 D7=59.13697228 D8=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C3H6O2\ZDANOVSKAIA\07-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Methyl acetate (C3H 6O2)\\0,1\C,0.0064915559,0.0000000008,-0.0035810501\C,0.0188193139,-0. 0000000038,1.5008727137\O,1.2947734706,0.0000000036,1.966054289\C,1.39 54814506,-0.0000000002,3.4039505605\H,2.463473486,0.0000000065,3.61297 74403\H,0.9189534758,0.889170412,3.8193886753\H,0.9189534882,-0.889170 4217,3.8193886697\O,-0.9609965128,-0.0000000129,2.2267002962\H,0.53064 78435,0.8821937499,-0.3783099137\H,0.5306478557,-0.8821937386,-0.37830 99192\H,-1.0248092763,-0.0000000052,-0.3537023962\\Version=EM64L-G09Re vD.01\State=1-A'\HF=-266.832875\MP2=-267.5732371\RMSD=6.451e-09\RMSF=4 .200e-05\Dipole=0.6288984,0.,-0.1632778\PG=CS [SG(C3H2O2),X(H4)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 42.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 11:58:04 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.chk" ----------------------- Methyl acetate (C3H6O2) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0073730468,0.,-0.0037686014 C,0,0.0197008048,-0.0000000046,1.5006851624 O,0,1.2956549615,0.0000000028,1.9658667377 C,0,1.3963629415,-0.000000001,3.4037630092 H,0,2.4643549769,0.0000000057,3.612789889 H,0,0.9198349667,0.8891704112,3.819201124 H,0,0.9198349791,-0.8891704224,3.8192011184 O,0,-0.9601150219,-0.0000000137,2.2265127449 H,0,0.5315293344,0.8821937491,-0.378497465 H,0,0.5315293466,-0.8821937394,-0.3784974705 H,0,-1.0239277854,-0.000000006,-0.3538899475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3581 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.2194 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.091 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.091 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 109.8206 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8206 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.2216 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 107.7132 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 110.1246 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 110.1246 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5001 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 126.0608 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 123.4391 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.037 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 105.0803 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 110.4468 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 110.4468 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 110.8245 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 110.8245 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 109.175 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -59.137 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,8) 120.863 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 59.137 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,8) -120.863 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) -60.4356 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,7) 60.4356 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.007373 0.000000 -0.003769 2 6 0 0.019701 0.000000 1.500685 3 8 0 1.295655 0.000000 1.965867 4 6 0 1.396363 0.000000 3.403763 5 1 0 2.464355 0.000000 3.612790 6 1 0 0.919835 0.889170 3.819201 7 1 0 0.919835 -0.889170 3.819201 8 8 0 -0.960115 0.000000 2.226513 9 1 0 0.531529 0.882194 -0.378497 10 1 0 0.531529 -0.882194 -0.378497 11 1 0 -1.023928 0.000000 -0.353890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504504 0.000000 3 O 2.353536 1.358106 0.000000 4 C 3.679751 2.348809 1.441419 0.000000 5 H 4.372214 3.230684 2.019459 1.088255 0.000000 6 H 4.029678 2.641284 2.089668 1.091005 1.794094 7 H 4.029678 2.641284 2.089668 1.091005 1.794094 8 O 2.431088 1.219371 2.270778 2.634180 3.694423 9 H 1.092441 2.138121 2.618816 3.978907 4.521555 10 H 1.092441 2.138121 2.618816 3.978907 4.521555 11 H 1.089113 2.128053 3.280508 4.469649 5.282297 6 7 8 9 10 6 H 0.000000 7 H 1.778341 0.000000 8 O 2.619445 2.619445 0.000000 9 H 4.215626 4.572656 3.128793 0.000000 10 H 4.572656 4.215626 3.128793 1.764387 0.000000 11 H 4.688659 4.688659 2.581192 1.788384 1.788384 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 1.119375 1.498272 0.000000 2 6 0 0.000000 0.493020 0.000000 3 8 0 0.496099 -0.771234 0.000000 4 6 0 -0.514882 -1.798661 0.000000 5 1 0 0.035516 -2.737469 0.000000 6 1 0 -1.141721 -1.716557 0.889170 7 1 0 -1.141721 -1.716557 -0.889170 8 8 0 -1.192663 0.746829 0.000000 9 1 0 1.747236 1.353521 0.882194 10 1 0 1.747236 1.353521 -0.882194 11 1 0 0.699014 2.502992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0730101 4.1807911 3.0679583 Standard basis: 6-31G(d) (6D, 7F) There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0443755246 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.92D-03 NBF= 63 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/359522/Gau-25148.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') Keep R1 ints in memory in symmetry-blocked form, NReq=11207011. 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(RHF) = -266.832874975 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 82 NOA= 15 NOB= 15 NVA= 67 NVB= 67 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 2215690 words. Estimated scratch disk usage= 18584484 words. Actual scratch disk usage= 17012644 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2929934678D-01 E2= -0.9596595580D-01 alpha-beta T2 = 0.1673677942D+00 E2= -0.5484302473D+00 beta-beta T2 = 0.2929934678D-01 E2= -0.9596595580D-01 ANorm= 0.1107233710D+01 E2 = -0.7403621589D+00 EUMP2 = -0.26757323713435D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=11165756. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 36. 33 vectors produced by pass 0 Test12= 3.72D-15 2.78D-09 XBig12= 9.45D+00 1.32D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.72D-15 2.78D-09 XBig12= 7.38D-01 2.14D-01. 33 vectors produced by pass 2 Test12= 3.72D-15 2.78D-09 XBig12= 1.98D-02 3.94D-02. 33 vectors produced by pass 3 Test12= 3.72D-15 2.78D-09 XBig12= 2.68D-04 3.75D-03. 33 vectors produced by pass 4 Test12= 3.72D-15 2.78D-09 XBig12= 2.43D-06 3.32D-04. 33 vectors produced by pass 5 Test12= 3.72D-15 2.78D-09 XBig12= 1.01D-08 2.14D-05. 17 vectors produced by pass 6 Test12= 3.72D-15 2.78D-09 XBig12= 4.53D-11 1.15D-06. 3 vectors produced by pass 7 Test12= 3.72D-15 2.78D-09 XBig12= 2.40D-13 7.81D-08. 1 vectors produced by pass 8 Test12= 3.72D-15 2.78D-09 XBig12= 1.37D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 219 with 36 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 3591200 In DefCFB: NBatch= 1 ICI= 20 ICA= 67 LFMax= 20 Large arrays: LIAPS= 40569840 LIARS= 12240900 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 33250266 LASXX= 5451175 LTotXX= 5451175 LenRXX= 11103175 LTotAB= 5652000 MaxLAS= 6277920 LenRXY= 0 NonZer= 16554350 LenScr= 25597440 LnRSAI= 6277920 LnScr1= 10196992 LExtra= 0 Total= 53175527 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 20. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2929934678D-01 E2= -0.9596595580D-01 alpha-beta T2 = 0.1673677942D+00 E2= -0.5484302473D+00 beta-beta T2 = 0.2929934678D-01 E2= -0.9596595580D-01 ANorm= 0.1565864929D+01 E2 = -0.7403621589D+00 EUMP2 = -0.26757323713435D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.97D-03 Max=1.09D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-03 Max=2.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.14D-04 Max=8.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-04 Max=5.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.90D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.76D-05 Max=3.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.02D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-06 Max=1.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.53D-07 Max=2.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.35D-08 Max=8.00D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-08 Max=3.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.44D-09 Max=6.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-09 Max=9.58D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.06D-10 Max=2.77D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.75D-11 Max=4.58D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 15477412. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 210 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.60896 -20.55228 -11.38569 -11.28594 -11.24204 Alpha occ. eigenvalues -- -1.45131 -1.34953 -1.03297 -0.94511 -0.77400 Alpha occ. eigenvalues -- -0.68920 -0.67075 -0.66967 -0.59292 -0.58762 Alpha occ. eigenvalues -- -0.55606 -0.52681 -0.51844 -0.45685 -0.44443 Alpha virt. eigenvalues -- 0.18272 0.24672 0.26315 0.29192 0.31055 Alpha virt. eigenvalues -- 0.31163 0.33197 0.34404 0.40532 0.49279 Alpha virt. eigenvalues -- 0.52933 0.72838 0.72871 0.75617 0.77748 Alpha virt. eigenvalues -- 0.80448 0.81392 0.85854 0.90777 0.95148 Alpha virt. eigenvalues -- 1.03442 1.10561 1.11524 1.11668 1.12568 Alpha virt. eigenvalues -- 1.17998 1.18876 1.20217 1.22031 1.27826 Alpha virt. eigenvalues -- 1.35588 1.36486 1.37582 1.49280 1.63810 Alpha virt. eigenvalues -- 1.65733 1.71654 1.79349 1.79536 1.92623 Alpha virt. eigenvalues -- 1.99210 2.05909 2.09938 2.12598 2.19663 Alpha virt. eigenvalues -- 2.27997 2.33302 2.35600 2.42118 2.44664 Alpha virt. eigenvalues -- 2.51780 2.54472 2.64934 2.65898 2.70795 Alpha virt. eigenvalues -- 2.78449 2.94068 3.00915 3.06895 3.29394 Alpha virt. eigenvalues -- 3.36350 3.47353 4.38249 4.46959 4.57170 Alpha virt. eigenvalues -- 4.68088 4.86749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204416 0.373828 -0.096061 0.005045 -0.000017 -0.000052 2 C 0.373828 4.146681 0.259168 -0.029031 0.004058 -0.004831 3 O -0.096061 0.259168 8.450356 0.168605 -0.032100 -0.031156 4 C 0.005045 -0.029031 0.168605 4.856076 0.393520 0.393884 5 H -0.000017 0.004058 -0.032100 0.393520 0.507362 -0.028157 6 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 0.515071 7 H -0.000052 -0.004831 -0.031156 0.393884 -0.028157 -0.033390 8 O -0.061775 0.576323 -0.078093 0.001443 0.000555 0.002983 9 H 0.376792 -0.028800 0.002280 -0.000158 -0.000010 -0.000008 10 H 0.376792 -0.028800 0.002280 -0.000158 -0.000010 0.000005 11 H 0.382909 -0.036939 0.003134 -0.000138 0.000001 0.000006 7 8 9 10 11 1 C -0.000052 -0.061775 0.376792 0.376792 0.382909 2 C -0.004831 0.576323 -0.028800 -0.028800 -0.036939 3 O -0.031156 -0.078093 0.002280 0.002280 0.003134 4 C 0.393884 0.001443 -0.000158 -0.000158 -0.000138 5 H -0.028157 0.000555 -0.000010 -0.000010 0.000001 6 H -0.033390 0.002983 -0.000008 0.000005 0.000006 7 H 0.515071 0.002983 0.000005 -0.000008 0.000006 8 O 0.002983 8.131709 0.000982 0.000982 0.003096 9 H 0.000005 0.000982 0.485889 -0.021737 -0.019118 10 H -0.000008 0.000982 -0.021737 0.485889 -0.019118 11 H 0.000006 0.003096 -0.019118 -0.019118 0.478105 Mulliken charges: 1 1 C -0.561823 2 C 0.773174 3 O -0.617257 4 C -0.182973 5 H 0.182954 6 H 0.185645 7 H 0.185645 8 O -0.581189 9 H 0.203883 10 H 0.203883 11 H 0.208057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C 0.773174 3 O -0.617257 4 C 0.371272 8 O -0.581189 APT charges: 1 1 C -0.090486 2 C 1.053535 3 O -0.856904 4 C 0.454963 5 H -0.000296 6 H -0.016240 7 H -0.016240 8 O -0.616214 9 H 0.032065 10 H 0.032065 11 H 0.023752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002605 2 C 1.053535 3 O -0.856904 4 C 0.422187 8 O -0.616214 Electronic spatial extent (au): = 428.8336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7318 Y= -0.9123 Z= 0.0000 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0678 YY= -26.2755 ZZ= -29.1000 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5867 YY= 3.2056 ZZ= 0.3811 XY= 5.2681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9381 YYY= -7.2092 ZZZ= 0.0000 XYY= 0.0210 XXY= -2.3133 XXZ= 0.0000 XZZ= -0.4802 YZZ= -0.1603 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.9109 YYYY= -311.2291 ZZZZ= -38.2163 XXXY= -34.6044 XXXZ= 0.0000 YYYX= -37.8360 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.3620 XXZZ= -31.3853 YYZZ= -63.7663 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2884 N-N= 1.810443755246D+02 E-N=-9.891352351918D+02 KE= 2.660618838949D+02 Symmetry A' KE= 2.539678189531D+02 Symmetry A" KE= 1.209406494186D+01 Exact polarizability: 38.469 1.097 42.739 0.000 0.000 28.038 Approx polarizability: 34.731 -2.507 30.324 0.000 0.000 25.919 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0007 0.0007 0.0011 6.7582 6.8469 8.0095 Low frequencies --- 72.5931 154.7913 183.9339 Diagonal vibrational polarizability: 3.1022320 12.2236250 10.0741102 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 -- 72.5907 154.7913 183.9338 Red. masses -- 1.0943 1.1131 2.6258 Frc consts -- 0.0034 0.0157 0.0523 IR Inten -- 0.5663 0.5097 7.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.15 2 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.08 3 8 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.25 4 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.18 5 1 0.00 0.00 0.05 0.00 0.00 0.50 0.00 0.00 -0.52 6 1 -0.07 0.01 -0.07 -0.38 0.31 -0.34 -0.04 -0.35 -0.18 7 1 0.07 -0.01 -0.07 0.38 -0.31 -0.34 0.04 0.35 -0.18 8 8 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.04 9 1 0.36 -0.34 -0.33 -0.02 0.07 -0.01 0.01 0.23 -0.12 10 1 -0.36 0.34 -0.33 0.02 -0.07 -0.01 -0.01 -0.23 -0.12 11 1 0.00 0.00 0.51 0.00 0.00 -0.12 0.00 0.00 -0.40 4 5 6 A' A' A" Frequencies -- 292.0781 429.4661 607.8351 Red. masses -- 3.1467 3.2909 2.8453 Frc consts -- 0.1582 0.3576 0.6194 IR Inten -- 12.3330 6.0967 6.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.09 -0.17 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 0.35 3 8 0.10 -0.07 0.00 0.07 0.14 0.00 0.00 0.00 -0.12 4 6 -0.19 0.18 0.00 0.04 0.21 0.00 0.00 0.00 0.00 5 1 -0.45 0.03 0.00 -0.03 0.17 0.00 0.00 0.00 0.05 6 1 -0.17 0.38 -0.01 0.04 0.27 -0.01 0.07 0.08 0.04 7 1 -0.17 0.38 0.01 0.04 0.27 0.01 -0.07 -0.08 0.04 8 8 0.09 -0.20 0.00 -0.15 -0.19 0.00 0.00 0.00 -0.13 9 1 -0.04 0.29 0.00 0.04 -0.44 -0.01 0.38 0.41 -0.19 10 1 -0.04 0.29 0.00 0.04 -0.44 0.01 -0.38 -0.41 -0.19 11 1 -0.32 0.03 0.00 0.50 0.00 0.00 0.00 0.00 -0.33 7 8 9 A' A' A' Frequencies -- 653.1657 874.8466 1017.2596 Red. masses -- 4.4444 3.9737 2.2361 Frc consts -- 1.1171 1.7919 1.3633 IR Inten -- 7.1216 20.7352 2.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.24 0.00 0.09 0.16 0.00 -0.18 0.02 0.00 2 6 0.04 0.13 0.00 -0.13 0.06 0.00 0.07 0.11 0.00 3 8 -0.19 0.06 0.00 0.27 -0.16 0.00 0.06 0.08 0.00 4 6 -0.09 -0.14 0.00 -0.07 -0.14 0.00 -0.12 -0.10 0.00 5 1 0.19 0.02 0.00 -0.47 -0.38 0.00 0.04 -0.01 0.00 6 1 -0.10 -0.32 0.01 -0.05 0.15 -0.01 -0.10 -0.17 0.02 7 1 -0.10 -0.32 -0.01 -0.05 0.15 0.01 -0.10 -0.17 -0.02 8 8 -0.03 -0.23 0.00 -0.19 0.09 0.00 0.12 -0.03 0.00 9 1 0.26 0.20 0.00 0.07 -0.07 -0.02 -0.22 -0.49 -0.06 10 1 0.26 0.20 0.00 0.07 -0.07 0.02 -0.22 -0.49 0.06 11 1 0.39 0.30 0.00 0.48 0.33 0.00 0.40 0.25 0.00 10 11 12 A" A' A" Frequencies -- 1097.0631 1108.5823 1205.7371 Red. masses -- 1.6994 3.1897 1.2655 Frc consts -- 1.2050 2.3096 1.0840 IR Inten -- 6.7667 69.8020 1.1383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.08 -0.15 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.19 0.00 0.02 0.00 0.00 0.00 0.01 3 8 0.00 0.00 0.02 0.16 0.23 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 -0.18 -0.17 0.00 0.00 0.00 0.13 5 1 0.00 0.00 -0.02 -0.02 -0.06 0.00 0.00 0.00 -0.26 6 1 -0.01 -0.01 0.00 -0.12 -0.11 0.03 -0.49 -0.44 -0.16 7 1 0.01 0.01 0.00 -0.12 -0.11 -0.03 0.49 0.44 -0.16 8 8 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.36 -0.16 0.07 0.35 0.08 0.00 0.00 0.00 10 1 -0.51 -0.36 -0.16 0.07 0.35 -0.08 0.00 0.00 0.00 11 1 0.00 0.00 -0.32 -0.58 -0.42 0.00 0.00 0.00 0.00 13 14 15 A' A' A' Frequencies -- 1236.7725 1322.0681 1454.5186 Red. masses -- 1.4545 3.6985 1.3555 Frc consts -- 1.3108 3.8087 1.6896 IR Inten -- 2.1770 328.8895 58.4498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 -0.10 0.00 0.11 0.11 0.00 2 6 -0.02 -0.05 0.00 0.05 0.42 0.00 0.00 -0.07 0.00 3 8 0.08 -0.06 0.00 0.01 -0.18 0.00 0.00 0.02 0.00 4 6 -0.10 0.11 0.00 0.05 0.07 0.00 -0.02 -0.01 0.00 5 1 0.56 0.50 0.00 -0.13 -0.06 0.00 0.11 0.06 0.00 6 1 -0.04 -0.44 0.10 -0.06 -0.24 -0.03 0.04 0.09 0.02 7 1 -0.04 -0.44 -0.10 -0.06 -0.24 0.03 0.04 0.09 -0.02 8 8 -0.03 0.02 0.00 -0.03 -0.05 0.00 -0.01 0.01 0.00 9 1 0.03 0.03 -0.01 -0.23 -0.01 0.18 -0.30 -0.44 0.20 10 1 0.03 0.03 0.01 -0.23 -0.01 -0.18 -0.30 -0.44 -0.20 11 1 0.06 0.03 0.00 -0.57 -0.35 0.00 -0.50 -0.15 0.00 16 17 18 A' A' A" Frequencies -- 1520.4523 1537.0162 1537.8704 Red. masses -- 1.2167 1.0585 1.0481 Frc consts -- 1.6572 1.4733 1.4604 IR Inten -- 12.4914 14.5498 8.1827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.04 -0.04 0.00 0.00 0.00 0.06 2 6 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 0.00 0.02 3 8 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.05 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.58 0.30 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 6 1 0.14 0.49 0.07 -0.01 -0.03 -0.01 0.01 -0.01 0.00 7 1 0.14 0.49 -0.07 -0.01 -0.03 0.01 -0.01 0.01 0.00 8 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.08 0.02 -0.45 0.25 0.38 0.03 -0.47 -0.06 10 1 -0.02 0.08 -0.02 -0.45 0.25 -0.38 -0.03 0.47 -0.06 11 1 0.07 0.01 0.00 0.37 0.12 0.00 0.00 0.00 -0.73 19 20 21 A" A' A' Frequencies -- 1550.1611 1559.7187 1833.1357 Red. masses -- 1.0522 1.0511 10.1071 Frc consts -- 1.4897 1.5066 20.0108 IR Inten -- 6.2106 7.3498 178.6910 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 -0.08 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.73 -0.11 0.00 3 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.03 0.00 4 6 0.00 0.00 -0.06 -0.06 0.02 0.00 0.02 0.01 0.00 5 1 0.00 0.00 0.74 -0.23 -0.10 0.00 -0.19 -0.12 0.00 6 1 0.10 -0.46 0.07 0.54 -0.08 0.41 -0.01 -0.14 -0.03 7 1 -0.10 0.46 0.07 0.54 -0.08 -0.41 -0.01 -0.14 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.09 0.00 9 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.18 -0.03 0.07 10 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.18 -0.03 -0.07 11 1 0.00 0.00 0.02 0.01 0.00 0.00 0.27 0.09 0.00 22 23 24 A' A' A" Frequencies -- 3128.8673 3131.1181 3215.5158 Red. masses -- 1.0353 1.0294 1.1017 Frc consts -- 5.9715 5.9464 6.7112 IR Inten -- 0.5032 24.5764 3.0782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -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 6 0.01 0.01 0.00 0.04 0.02 0.00 0.00 0.00 0.00 5 1 0.06 -0.09 0.00 0.24 -0.40 0.00 0.00 0.00 0.00 6 1 -0.08 0.01 0.12 -0.34 0.05 0.50 0.00 0.00 0.00 7 1 -0.08 0.01 -0.12 -0.34 0.05 -0.50 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.34 -0.08 0.49 -0.08 0.02 -0.11 0.41 -0.10 0.56 10 1 0.34 -0.08 -0.49 -0.08 0.02 0.11 -0.41 0.10 0.56 11 1 -0.18 0.42 0.00 0.04 -0.10 0.00 0.00 0.00 -0.02 25 26 27 A" A' A' Frequencies -- 3226.8699 3250.9033 3256.7626 Red. masses -- 1.1087 1.1052 1.1083 Frc consts -- 6.8016 6.8819 6.9261 IR Inten -- 17.7673 3.7268 13.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.00 0.07 -0.07 0.00 5 1 0.00 0.00 0.02 -0.01 0.02 0.00 -0.45 0.75 0.00 6 1 0.40 -0.07 -0.57 0.00 0.00 0.00 -0.18 0.02 0.28 7 1 -0.40 0.07 -0.57 0.00 0.00 0.00 -0.18 0.02 -0.28 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.18 -0.04 0.27 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.18 -0.04 -0.27 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.34 -0.81 0.00 -0.01 0.02 0.00 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.166028 431.674568 588.254804 X 0.317343 0.948311 0.000000 Y 0.948311 -0.317343 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48343 0.20065 0.14724 Rotational constants (GHZ): 10.07301 4.18079 3.06796 Zero-point vibrational energy 241999.2 (Joules/Mol) 57.83919 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.44 222.71 264.64 420.23 617.91 (Kelvin) 874.54 939.76 1258.71 1463.61 1578.43 1595.00 1734.78 1779.44 1902.16 2092.73 2187.59 2211.42 2212.65 2230.33 2244.08 2637.47 4501.74 4504.98 4626.40 4642.74 4677.32 4685.75 Zero-point correction= 0.092173 (Hartree/Particle) Thermal correction to Energy= 0.098228 Thermal correction to Enthalpy= 0.099172 Thermal correction to Gibbs Free Energy= 0.062689 Sum of electronic and zero-point Energies= -267.481065 Sum of electronic and thermal Energies= -267.475009 Sum of electronic and thermal Enthalpies= -267.474065 Sum of electronic and thermal Free Energies= -267.510548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.639 19.124 76.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.323 Vibrational 59.861 13.163 12.640 Vibration 1 0.599 1.967 4.082 Vibration 2 0.620 1.897 2.612 Vibration 3 0.631 1.862 2.288 Vibration 4 0.687 1.688 1.462 Vibration 5 0.791 1.406 0.860 Vibration 6 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.146310D-28 -28.834727 -66.394413 Total V=0 0.364452D+14 13.561641 31.226832 Vib (Bot) 0.765264D-41 -41.116189 -94.673524 Vib (Bot) 1 0.284016D+01 0.453342 1.043860 Vib (Bot) 2 0.130811D+01 0.116645 0.268585 Vib (Bot) 3 0.109048D+01 0.037616 0.086614 Vib (Bot) 4 0.653990D+00 -0.184429 -0.424664 Vib (Bot) 5 0.405879D+00 -0.391603 -0.901700 Vib (Bot) 6 0.243677D+00 -0.613186 -1.411913 Vib (V=0) 0.190625D+02 1.280179 2.947721 Vib (V=0) 1 0.338383D+01 0.529409 1.219009 Vib (V=0) 2 0.190041D+01 0.278848 0.642072 Vib (V=0) 3 0.169964D+01 0.230357 0.530417 Vib (V=0) 4 0.132323D+01 0.121634 0.280073 Vib (V=0) 5 0.114400D+01 0.058427 0.134532 Vib (V=0) 6 0.105622D+01 0.023754 0.054694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250395D+08 7.398626 17.035967 Rotational 0.763546D+05 4.882835 11.243144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002913 0.000000000 0.000043578 2 6 0.000058667 0.000000000 0.000147781 3 8 -0.000096112 0.000000000 0.000008499 4 6 0.000057366 0.000000000 -0.000054450 5 1 -0.000025068 0.000000000 -0.000026957 6 1 -0.000031134 -0.000010113 -0.000010694 7 1 -0.000031134 0.000010113 -0.000010694 8 8 0.000062946 0.000000000 -0.000078920 9 1 -0.000004207 -0.000019932 -0.000013734 10 1 -0.000004207 0.000019932 -0.000013734 11 1 0.000015796 0.000000000 0.000009326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147781 RMS 0.000042001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150755 RMS 0.000040627 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 --- 0.00034 0.00319 0.02424 0.04679 0.06096 Eigenvalues --- 0.06098 0.09060 0.09355 0.13379 0.13568 Eigenvalues --- 0.14062 0.14754 0.19322 0.19498 0.21738 Eigenvalues --- 0.25812 0.27228 0.35943 0.35970 0.35985 Eigenvalues --- 0.36099 0.36275 0.36900 0.37020 0.38762 Eigenvalues --- 0.47751 0.86548 Angle between quadratic step and forces= 40.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027993 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84310 -0.00003 0.00000 -0.00006 -0.00006 2.84305 R2 2.06441 -0.00001 0.00000 -0.00003 -0.00003 2.06439 R3 2.06441 -0.00001 0.00000 -0.00003 -0.00003 2.06439 R4 2.05812 -0.00002 0.00000 -0.00005 -0.00005 2.05808 R5 2.56645 -0.00015 0.00000 -0.00037 -0.00037 2.56608 R6 2.30428 -0.00010 0.00000 -0.00008 -0.00008 2.30420 R7 2.72389 -0.00010 0.00000 -0.00022 -0.00022 2.72367 R8 2.05650 -0.00003 0.00000 -0.00010 -0.00010 2.05640 R9 2.06170 0.00000 0.00000 0.00001 0.00001 2.06171 R10 2.06170 0.00000 0.00000 0.00001 0.00001 2.06171 A1 1.91673 0.00003 0.00000 0.00020 0.00020 1.91693 A2 1.91673 0.00003 0.00000 0.00020 0.00020 1.91693 A3 1.90628 -0.00001 0.00000 -0.00010 -0.00010 1.90618 A4 1.87995 -0.00002 0.00000 -0.00018 -0.00018 1.87977 A5 1.92204 -0.00001 0.00000 -0.00006 -0.00006 1.92198 A6 1.92204 -0.00001 0.00000 -0.00006 -0.00006 1.92198 A7 1.92859 0.00000 0.00000 0.00011 0.00011 1.92870 A8 2.20018 -0.00003 0.00000 -0.00024 -0.00024 2.19994 A9 2.15442 0.00003 0.00000 0.00013 0.00013 2.15455 A10 1.99032 -0.00009 0.00000 -0.00015 -0.00015 1.99017 A11 1.83400 -0.00001 0.00000 0.00001 0.00001 1.83400 A12 1.92766 -0.00002 0.00000 -0.00011 -0.00011 1.92755 A13 1.92766 -0.00002 0.00000 -0.00011 -0.00011 1.92755 A14 1.93425 0.00003 0.00000 0.00026 0.00026 1.93451 A15 1.93425 0.00003 0.00000 0.00026 0.00026 1.93451 A16 1.90546 -0.00001 0.00000 -0.00028 -0.00028 1.90518 D1 -1.03213 0.00000 0.00000 -0.00001 -0.00001 -1.03214 D2 2.10946 0.00000 0.00000 -0.00001 -0.00001 2.10945 D3 1.03213 0.00000 0.00000 0.00001 0.00001 1.03214 D4 -2.10946 0.00000 0.00000 0.00001 0.00001 -2.10945 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 -1.05480 0.00002 0.00000 0.00025 0.00025 -1.05455 D11 1.05480 -0.00002 0.00000 -0.00025 -0.00025 1.05455 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-8.463745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.2194 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4414 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,6) 1.091 -DE/DX = 0.0 ! ! R10 R(4,7) 1.091 -DE/DX = 0.0 ! ! A1 A(2,1,9) 109.8206 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8206 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2216 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.7132 -DE/DX = 0.0 ! ! A5 A(9,1,11) 110.1246 -DE/DX = 0.0 ! ! A6 A(10,1,11) 110.1246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5001 -DE/DX = 0.0 ! ! A8 A(1,2,8) 126.0608 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.4391 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.037 -DE/DX = -0.0001 ! ! A11 A(3,4,5) 105.0803 -DE/DX = 0.0 ! ! A12 A(3,4,6) 110.4468 -DE/DX = 0.0 ! ! A13 A(3,4,7) 110.4468 -DE/DX = 0.0 ! ! A14 A(5,4,6) 110.8245 -DE/DX = 0.0 ! ! A15 A(5,4,7) 110.8245 -DE/DX = 0.0 ! ! A16 A(6,4,7) 109.175 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -59.137 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 120.863 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 59.137 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) -120.863 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -60.4356 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 60.4356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C3H6O2\ZDANOVSKAIA\07-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\Methyl acetate (C3H6O2)\\0,1\C,0.0073730468,0.,-0.0037686014\ C,0.0197008048,-0.0000000046,1.5006851624\O,1.2956549615,0.0000000028, 1.9658667377\C,1.3963629415,-0.000000001,3.4037630092\H,2.4643549769,0 .0000000057,3.612789889\H,0.9198349667,0.8891704112,3.819201124\H,0.91 98349791,-0.8891704224,3.8192011184\O,-0.9601150219,-0.0000000137,2.22 65127449\H,0.5315293344,0.8821937491,-0.378497465\H,0.5315293466,-0.88 21937394,-0.3784974705\H,-1.0239277854,-0.000000006,-0.3538899475\\Ver sion=EM64L-G09RevD.01\State=1-A'\HF=-266.832875\MP2=-267.5732371\RMSD= 2.039e-09\RMSF=4.200e-05\ZeroPoint=0.0921726\Thermal=0.0982277\Dipole= 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80,0.,-0.00000933\\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 1 minutes 44.4 seconds. File lengths (MBytes): RWF= 475 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 11:59:49 2019.