Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200514/Gau-14932.inp" -scrdir="/scratch/webmo-13362/200514/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14933. 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 16-Jan-2018 ****************************************** ------------------------------------------ #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; ------- Acetone ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51679 B2 1.51679 B3 1.11394 B4 1.11351 B5 1.11351 B6 1.21033 B7 1.11351 B8 1.11351 B9 1.11394 A1 116.61376 A2 111.14168 A3 110.03976 A4 110.03976 A5 121.69312 A6 110.03976 A7 110.03976 A8 111.14168 D1 -180. D2 -59.99443 D3 59.99443 D4 -180. D5 -59.99443 D6 59.99443 D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 estimate D2E/DX2 ! ! R2 R(1,8) 1.1135 estimate D2E/DX2 ! ! R3 R(1,9) 1.1135 estimate D2E/DX2 ! ! R4 R(1,10) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.5168 estimate D2E/DX2 ! ! R6 R(2,7) 1.2103 estimate D2E/DX2 ! ! R7 R(3,4) 1.1139 estimate D2E/DX2 ! ! R8 R(3,5) 1.1135 estimate D2E/DX2 ! ! R9 R(3,6) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.0398 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.0398 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1417 estimate D2E/DX2 ! ! A4 A(8,1,9) 108.8877 estimate D2E/DX2 ! ! A5 A(8,1,10) 108.3361 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.3361 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6138 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6931 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.6931 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.1417 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.0398 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.0398 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.3361 estimate D2E/DX2 ! ! A14 A(4,3,6) 108.3361 estimate D2E/DX2 ! ! A15 A(5,3,6) 108.8877 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -59.9944 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 120.0056 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 59.9944 estimate D2E/DX2 ! ! D4 D(9,1,2,7) -120.0056 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -59.9944 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 59.9944 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0056 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0056 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 46 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 1.516793 3 6 0 1.356084 0.000000 2.196277 4 1 0 1.249858 0.000000 3.305136 5 1 0 1.931577 -0.905895 1.899502 6 1 0 1.931577 0.905895 1.899502 7 8 0 -1.029839 0.000000 2.152664 8 1 0 0.523136 0.905895 -0.381570 9 1 0 0.523136 -0.905895 -0.381570 10 1 0 -1.038958 0.000000 -0.401769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516793 0.000000 3 C 2.581200 1.516793 0.000000 4 H 3.533563 2.181815 1.113936 0.000000 5 H 2.856526 2.167510 1.113514 1.805877 0.000000 6 H 2.856526 2.167510 1.113514 1.805877 1.811790 7 O 2.386321 1.210330 2.386321 2.554449 3.107204 8 H 1.113514 2.167510 2.856526 3.865304 3.235673 9 H 1.113514 2.167510 2.856526 3.865304 2.680857 10 H 1.113936 2.181815 3.533563 4.356584 3.865304 6 7 8 9 10 6 H 0.000000 7 O 3.107204 0.000000 8 H 2.680857 3.107204 0.000000 9 H 3.235673 3.107204 1.811790 0.000000 10 H 3.865304 2.554449 1.805877 1.805877 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.290600 -0.612577 2 6 0 0.000000 0.000000 0.184300 3 6 0 0.000000 -1.290600 -0.612577 4 1 0 0.000000 -2.178292 0.060369 5 1 0 -0.905895 -1.340429 -1.258165 6 1 0 0.905895 -1.340429 -1.258165 7 8 0 0.000000 0.000000 1.394630 8 1 0 0.905895 1.340429 -1.258165 9 1 0 -0.905895 1.340429 -1.258165 10 1 0 0.000000 2.178292 0.060369 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1455883 8.4101936 4.8929398 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.8053212938 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 6.67D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4401775. 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) = -191.957895242 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0030 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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2254984057D-01 E2= -0.7018663920D-01 alpha-beta T2 = 0.1370963553D+00 E2= -0.4231947935D+00 beta-beta T2 = 0.2254984057D-01 E2= -0.7018663920D-01 ANorm= 0.1087288387D+01 E2 = -0.5635680719D+00 EUMP2 = -0.19252146331406D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4367768. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.79D-03 Max=8.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.62D-03 Max=2.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.29D-04 Max=7.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-04 Max=2.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.05D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.08D-05 Max=1.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.92D-06 Max=2.25D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.55D-07 Max=3.95D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.82D-08 Max=6.58D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-08 Max=1.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.05D-10 Max=2.36D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.46D-11 Max=2.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55281 -11.33509 -11.24258 -11.24256 -1.38503 Alpha occ. eigenvalues -- -1.03563 -0.95926 -0.73692 -0.63893 -0.63063 Alpha occ. eigenvalues -- -0.62026 -0.55778 -0.55136 -0.52921 -0.48392 Alpha occ. eigenvalues -- -0.40967 Alpha virt. eigenvalues -- 0.16053 0.21941 0.27337 0.28782 0.31150 Alpha virt. eigenvalues -- 0.31847 0.32784 0.36669 0.46383 0.49236 Alpha virt. eigenvalues -- 0.70156 0.76163 0.77493 0.78857 0.80872 Alpha virt. eigenvalues -- 0.92236 0.94538 0.96990 1.00766 1.01368 Alpha virt. eigenvalues -- 1.10035 1.11059 1.14195 1.14213 1.17003 Alpha virt. eigenvalues -- 1.19507 1.20449 1.31929 1.37260 1.39248 Alpha virt. eigenvalues -- 1.66996 1.68106 1.70073 1.82934 2.05251 Alpha virt. eigenvalues -- 2.06386 2.08603 2.11003 2.21048 2.24294 Alpha virt. eigenvalues -- 2.33779 2.38164 2.42204 2.50683 2.51130 Alpha virt. eigenvalues -- 2.68731 2.72811 2.81577 2.94309 3.06016 Alpha virt. eigenvalues -- 3.33971 3.34127 4.36714 4.50884 4.68712 Alpha virt. eigenvalues -- 4.85714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312870 0.326968 -0.116786 0.004063 0.002192 0.002192 2 C 0.326968 4.403113 0.326968 -0.030387 -0.029918 -0.029918 3 C -0.116786 0.326968 5.312870 0.378641 0.370663 0.370663 4 H 0.004063 -0.030387 0.378641 0.477461 -0.020068 -0.020068 5 H 0.002192 -0.029918 0.370663 -0.020068 0.517520 -0.022754 6 H 0.002192 -0.029918 0.370663 -0.020068 -0.022754 0.517520 7 O -0.075528 0.585200 -0.075528 0.003831 0.001329 0.001329 8 H 0.370663 -0.029918 0.002192 -0.000092 -0.000087 0.000266 9 H 0.370663 -0.029918 0.002192 -0.000092 0.000266 -0.000087 10 H 0.378641 -0.030387 0.004063 -0.000083 -0.000092 -0.000092 7 8 9 10 1 C -0.075528 0.370663 0.370663 0.378641 2 C 0.585200 -0.029918 -0.029918 -0.030387 3 C -0.075528 0.002192 0.002192 0.004063 4 H 0.003831 -0.000092 -0.000092 -0.000083 5 H 0.001329 -0.000087 0.000266 -0.000092 6 H 0.001329 0.000266 -0.000087 -0.000092 7 O 8.076575 0.001329 0.001329 0.003831 8 H 0.001329 0.517520 -0.022754 -0.020068 9 H 0.001329 -0.022754 0.517520 -0.020068 10 H 0.003831 -0.020068 -0.020068 0.477461 Mulliken charges: 1 1 C -0.575938 2 C 0.538194 3 C -0.575938 4 H 0.206793 5 H 0.180948 6 H 0.180948 7 O -0.523698 8 H 0.180948 9 H 0.180948 10 H 0.206793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007248 2 C 0.538194 3 C -0.007248 7 O -0.523698 Electronic spatial extent (au): = 295.2068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.1857 Tot= 3.1857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1875 YY= -23.6671 ZZ= -29.5397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6106 YY= 2.1310 ZZ= -3.7416 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0582 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0762 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4411 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.4862 YYYY= -196.5061 ZZZZ= -152.1838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4413 XXZZ= -27.0249 YYZZ= -58.2217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.188053212938D+02 E-N=-6.870823615864D+02 KE= 1.913792261458D+02 Symmetry A1 KE= 1.400356161868D+02 Symmetry A2 KE= 1.959378578070D+00 Symmetry B1 KE= 5.363430054219D+00 Symmetry B2 KE= 4.402080132663D+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 -0.001963623 0.000000000 -0.013924337 2 6 0.018711071 0.000000000 -0.011553090 3 6 0.011569356 0.000000000 0.007993309 4 1 -0.002297539 0.000000000 -0.015311831 5 1 -0.004269029 0.011544874 0.001402767 6 1 -0.004269029 -0.011544874 0.001402767 7 8 -0.023808357 0.000000000 0.014700392 8 1 -0.003166552 -0.011544874 0.003188309 9 1 -0.003166552 0.011544874 0.003188309 10 1 0.012660255 0.000000000 0.008913407 ------------------------------------------------------------------- Cartesian Forces: Max 0.023808357 RMS 0.009583616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027981054 RMS 0.007371260 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00544 0.00544 0.00544 0.07174 0.07174 Eigenvalues --- 0.07280 0.07280 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.30678 0.30678 0.32187 0.32187 0.32231 Eigenvalues --- 0.32231 0.32231 0.32231 0.99799 RFO step: Lambda=-4.80578695D-03 EMin= 5.43806165D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02623664 RMS(Int)= 0.00027468 Iteration 2 RMS(Cart)= 0.00031897 RMS(Int)= 0.00003804 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003804 ClnCor: largest displacement from symmetrization is 3.26D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86632 -0.00137 0.00000 -0.00438 -0.00438 2.86194 R2 2.10424 -0.01197 0.00000 -0.03660 -0.03660 2.06764 R3 2.10424 -0.01197 0.00000 -0.03660 -0.03660 2.06764 R4 2.10503 -0.01502 0.00000 -0.04599 -0.04599 2.05905 R5 2.86632 -0.00137 0.00000 -0.00438 -0.00438 2.86194 R6 2.28719 0.02798 0.00000 0.02790 0.02790 2.31510 R7 2.10503 -0.01502 0.00000 -0.04599 -0.04599 2.05905 R8 2.10424 -0.01197 0.00000 -0.03660 -0.03660 2.06764 R9 2.10424 -0.01197 0.00000 -0.03660 -0.03660 2.06764 A1 1.92056 0.00177 0.00000 0.00904 0.00909 1.92964 A2 1.92056 0.00177 0.00000 0.00904 0.00909 1.92964 A3 1.93979 -0.00536 0.00000 -0.02907 -0.02899 1.91080 A4 1.90045 -0.00307 0.00000 -0.02542 -0.02540 1.87505 A5 1.89082 0.00245 0.00000 0.01824 0.01832 1.90914 A6 1.89082 0.00245 0.00000 0.01824 0.01832 1.90914 A7 2.03529 -0.00424 0.00000 -0.01663 -0.01663 2.01866 A8 2.12395 0.00212 0.00000 0.00832 0.00832 2.13226 A9 2.12395 0.00212 0.00000 0.00832 0.00832 2.13226 A10 1.93979 -0.00536 0.00000 -0.02907 -0.02899 1.91080 A11 1.92056 0.00177 0.00000 0.00904 0.00909 1.92964 A12 1.92056 0.00177 0.00000 0.00904 0.00909 1.92964 A13 1.89082 0.00245 0.00000 0.01824 0.01832 1.90914 A14 1.89082 0.00245 0.00000 0.01824 0.01832 1.90914 A15 1.90045 -0.00307 0.00000 -0.02542 -0.02540 1.87505 D1 -1.04710 0.00078 0.00000 0.01002 0.01000 -1.03710 D2 2.09449 0.00078 0.00000 0.01002 0.01000 2.10449 D3 1.04710 -0.00078 0.00000 -0.01002 -0.01000 1.03710 D4 -2.09449 -0.00078 0.00000 -0.01002 -0.01000 -2.10449 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 -1.04710 0.00078 0.00000 0.01002 0.01000 -1.03710 D9 1.04710 -0.00078 0.00000 -0.01002 -0.01000 1.03710 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09449 0.00078 0.00000 0.01002 0.01000 2.10449 D12 -2.09449 -0.00078 0.00000 -0.01002 -0.01000 -2.10449 Item Value Threshold Converged? Maximum Force 0.027981 0.000450 NO RMS Force 0.007371 0.000300 NO Maximum Displacement 0.068063 0.001800 NO RMS Displacement 0.026220 0.001200 NO Predicted change in Energy=-2.441658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007883 0.000000 0.005280 2 6 0 -0.004710 0.000000 1.519701 3 6 0 1.354895 0.000000 2.186863 4 1 0 1.228592 0.000000 3.269118 5 1 0 1.929439 -0.881986 1.888277 6 1 0 1.929439 0.881986 1.888277 7 8 0 -1.047113 0.000000 2.163329 8 1 0 0.532215 0.881986 -0.374630 9 1 0 0.532215 -0.881986 -0.374630 10 1 0 -1.016284 0.000000 -0.366621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514474 0.000000 3 C 2.563932 1.514474 0.000000 4 H 3.484648 2.140442 1.089600 0.000000 5 H 2.831246 2.157471 1.094146 1.782080 0.000000 6 H 2.831246 2.157471 1.094146 1.782080 1.763972 7 O 2.402123 1.225096 2.402123 2.530138 3.116635 8 H 1.094146 2.157471 2.831246 3.813102 3.191329 9 H 1.094146 2.157471 2.831246 3.813102 2.659508 10 H 1.089600 2.140442 3.484648 4.272946 3.813102 6 7 8 9 10 6 H 0.000000 7 O 3.116635 0.000000 8 H 2.659508 3.116635 0.000000 9 H 3.191329 3.116635 1.763972 0.000000 10 H 3.813102 2.530138 1.782080 1.782080 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.281966 -0.620587 2 6 0 0.000000 0.000000 0.185759 3 6 0 0.000000 -1.281966 -0.620587 4 1 0 0.000000 -2.136473 0.055465 5 1 0 -0.881986 -1.329754 -1.266320 6 1 0 0.881986 -1.329754 -1.266320 7 8 0 0.000000 0.000000 1.410855 8 1 0 0.881986 1.329754 -1.266320 9 1 0 -0.881986 1.329754 -1.266320 10 1 0 0.000000 2.136473 0.055465 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9706334 8.5792374 4.8912975 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0426181881 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 6.72D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/200514/Gau-14933.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=4401775. 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) = -191.959901683 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0024 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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2262524142D-01 E2= -0.7042900390D-01 alpha-beta T2 = 0.1364988130D+00 E2= -0.4230828931D+00 beta-beta T2 = 0.2262524142D-01 E2= -0.7042900390D-01 ANorm= 0.1087082930D+01 E2 = -0.5639409009D+00 EUMP2 = -0.19252384258349D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4367768. 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=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-03 Max=2.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.68D-04 Max=7.99D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.97D-04 Max=2.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.24D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-05 Max=1.10D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-06 Max=1.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-07 Max=3.21D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.62D-08 Max=7.21D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.59D-08 Max=1.23D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.01D-09 Max=1.85D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.36D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.56D-11 Max=2.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 -0.002656834 0.000000000 -0.000431857 2 6 0.005309268 0.000000000 -0.003278190 3 6 -0.000804091 0.000000000 0.002568794 4 1 -0.000303855 0.000000000 0.000790048 5 1 0.000006325 -0.000201635 -0.000806073 6 1 0.000006325 0.000201635 -0.000806073 7 8 -0.002161679 0.000000000 0.001334721 8 1 0.000723500 0.000201635 0.000355445 9 1 0.000723500 -0.000201635 0.000355445 10 1 -0.000842459 0.000000000 -0.000082261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309268 RMS 0.001461444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003038866 RMS 0.000859917 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-03 DEPred=-2.44D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8257D-01 Trust test= 9.74D-01 RLast= 1.28D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00544 0.00544 0.07115 0.07254 Eigenvalues --- 0.07282 0.07282 0.15736 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16353 0.25000 0.25243 Eigenvalues --- 0.30654 0.30678 0.32187 0.32188 0.32231 Eigenvalues --- 0.32231 0.32231 0.34770 0.96648 RFO step: Lambda=-1.00868386D-04 EMin= 5.43806165D-03 Quartic linear search produced a step of -0.02133. Iteration 1 RMS(Cart)= 0.00410987 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 ClnCor: largest displacement from symmetrization is 8.90D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00021 0.00009 -0.00087 -0.00078 2.86116 R2 2.06764 0.00039 0.00078 -0.00040 0.00038 2.06801 R3 2.06764 0.00039 0.00078 -0.00040 0.00038 2.06801 R4 2.05905 0.00082 0.00098 0.00051 0.00149 2.06054 R5 2.86194 -0.00021 0.00009 -0.00087 -0.00078 2.86116 R6 2.31510 0.00254 -0.00060 0.00367 0.00308 2.31817 R7 2.05905 0.00082 0.00098 0.00051 0.00149 2.06054 R8 2.06764 0.00039 0.00078 -0.00040 0.00038 2.06801 R9 2.06764 0.00039 0.00078 -0.00040 0.00038 2.06801 A1 1.92964 -0.00070 -0.00019 -0.00474 -0.00495 1.92469 A2 1.92964 -0.00070 -0.00019 -0.00474 -0.00495 1.92469 A3 1.91080 0.00015 0.00062 0.00132 0.00194 1.91274 A4 1.87505 0.00016 0.00054 -0.00340 -0.00290 1.87215 A5 1.90914 0.00056 -0.00039 0.00586 0.00547 1.91460 A6 1.90914 0.00056 -0.00039 0.00586 0.00547 1.91460 A7 2.01866 0.00304 0.00035 0.01117 0.01152 2.03019 A8 2.13226 -0.00152 -0.00018 -0.00558 -0.00576 2.12650 A9 2.13226 -0.00152 -0.00018 -0.00558 -0.00576 2.12650 A10 1.91080 0.00015 0.00062 0.00132 0.00194 1.91274 A11 1.92964 -0.00070 -0.00019 -0.00474 -0.00495 1.92469 A12 1.92964 -0.00070 -0.00019 -0.00474 -0.00495 1.92469 A13 1.90914 0.00056 -0.00039 0.00586 0.00547 1.91460 A14 1.90914 0.00056 -0.00039 0.00586 0.00547 1.91460 A15 1.87505 0.00016 0.00054 -0.00340 -0.00290 1.87215 D1 -1.03710 0.00035 -0.00021 0.00512 0.00489 -1.03221 D2 2.10449 0.00035 -0.00021 0.00512 0.00489 2.10938 D3 1.03710 -0.00035 0.00021 -0.00512 -0.00489 1.03221 D4 -2.10449 -0.00035 0.00021 -0.00512 -0.00489 -2.10938 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 -1.03710 0.00035 -0.00021 0.00512 0.00489 -1.03221 D9 1.03710 -0.00035 0.00021 -0.00512 -0.00489 1.03221 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10449 0.00035 -0.00021 0.00512 0.00489 2.10938 D12 -2.10449 -0.00035 0.00021 -0.00512 -0.00489 -2.10938 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.010357 0.001800 NO RMS Displacement 0.004103 0.001200 NO Predicted change in Energy=-5.143312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004561 0.000000 0.002307 2 6 0 0.000695 0.000000 1.516364 3 6 0 1.356065 0.000000 2.191166 4 1 0 1.225530 0.000000 3.273715 5 1 0 1.930233 -0.881208 1.888851 6 1 0 1.930233 0.881208 1.888851 7 8 0 -1.043093 0.000000 2.160848 8 1 0 0.532056 0.881208 -0.375597 9 1 0 0.532056 -0.881208 -0.375597 10 1 0 -1.021765 0.000000 -0.365942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514062 0.000000 3 C 2.572483 1.514062 0.000000 4 H 3.491830 2.142079 1.090390 0.000000 5 H 2.836158 2.153692 1.094345 1.786331 0.000000 6 H 2.836158 2.153692 1.094345 1.786331 1.762416 7 O 2.399350 1.226724 2.399350 2.526880 3.113065 8 H 1.094345 2.153692 2.836158 3.817710 3.191980 9 H 1.094345 2.153692 2.836158 3.817710 2.661320 10 H 1.090390 2.142079 3.491830 4.277550 3.817710 6 7 8 9 10 6 H 0.000000 7 O 3.113065 0.000000 8 H 2.661320 3.113065 0.000000 9 H 3.191980 3.113065 1.762416 0.000000 10 H 3.817710 2.526880 1.786331 1.786331 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286241 -0.617691 2 6 0 0.000000 0.000000 0.181037 3 6 0 0.000000 -1.286241 -0.617691 4 1 0 0.000000 -2.138775 0.062115 5 1 0 -0.881208 -1.330660 -1.265063 6 1 0 0.881208 -1.330660 -1.265063 7 8 0 0.000000 0.000000 1.407762 8 1 0 0.881208 1.330660 -1.265063 9 1 0 -0.881208 1.330660 -1.265063 10 1 0 0.000000 2.138775 0.062115 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0220450 8.5375601 4.8894703 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0189908377 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 6.66D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/200514/Gau-14933.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4401775. 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) = -191.959815430 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0024 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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2264019895D-01 E2= -0.7044609560D-01 alpha-beta T2 = 0.1366031832D+00 E2= -0.4231930138D+00 beta-beta T2 = 0.2264019895D-01 E2= -0.7044609560D-01 ANorm= 0.1087144692D+01 E2 = -0.5640852050D+00 EUMP2 = -0.19252390063485D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4367768. 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=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.73D-04 Max=8.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.99D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.12D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-05 Max=1.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=1.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.71D-07 Max=3.08D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.37D-08 Max=7.09D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-08 Max=1.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.06D-09 Max=1.94D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.39D-10 Max=2.50D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.61D-11 Max=2.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 -0.000563857 0.000000000 0.000265827 2 6 0.001270955 0.000000000 -0.000784747 3 6 -0.000490255 0.000000000 0.000385031 4 1 -0.000211150 0.000000000 -0.000082005 5 1 0.000222014 -0.000240924 -0.000142544 6 1 0.000222014 0.000240924 -0.000142544 7 8 -0.000882244 0.000000000 0.000544739 8 1 0.000226898 0.000240924 -0.000134635 9 1 0.000226898 -0.000240924 -0.000134635 10 1 -0.000021273 0.000000000 0.000225515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270955 RMS 0.000395672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036868 RMS 0.000256080 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.81D-05 DEPred=-5.14D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 6.4341D-01 7.6387D-02 Trust test= 1.13D+00 RLast= 2.55D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 Eigenvalues --- 0.00544 0.00544 0.00544 0.07247 0.07276 Eigenvalues --- 0.07276 0.07320 0.14441 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17209 0.23264 0.25000 Eigenvalues --- 0.30678 0.30687 0.32187 0.32231 0.32231 Eigenvalues --- 0.32231 0.32999 0.34041 0.92648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.11471882D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14574 -0.14574 Iteration 1 RMS(Cart)= 0.00225816 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ClnCor: largest displacement from symmetrization is 1.20D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 -0.00022 -0.00011 -0.00079 -0.00090 2.86026 R2 2.06801 0.00035 0.00005 0.00106 0.00111 2.06913 R3 2.06801 0.00035 0.00005 0.00106 0.00111 2.06913 R4 2.06054 -0.00006 0.00022 -0.00052 -0.00031 2.06023 R5 2.86116 -0.00022 -0.00011 -0.00079 -0.00090 2.86026 R6 2.31817 0.00104 0.00045 0.00106 0.00150 2.31968 R7 2.06054 -0.00006 0.00022 -0.00052 -0.00031 2.06023 R8 2.06801 0.00035 0.00005 0.00106 0.00111 2.06913 R9 2.06801 0.00035 0.00005 0.00106 0.00111 2.06913 A1 1.92469 0.00007 -0.00072 0.00095 0.00022 1.92491 A2 1.92469 0.00007 -0.00072 0.00095 0.00022 1.92491 A3 1.91274 -0.00032 0.00028 -0.00262 -0.00234 1.91040 A4 1.87215 -0.00006 -0.00042 -0.00023 -0.00065 1.87150 A5 1.91460 0.00013 0.00080 0.00051 0.00131 1.91591 A6 1.91460 0.00013 0.00080 0.00051 0.00131 1.91591 A7 2.03019 0.00051 0.00168 0.00133 0.00301 2.03320 A8 2.12650 -0.00026 -0.00084 -0.00066 -0.00150 2.12499 A9 2.12650 -0.00026 -0.00084 -0.00066 -0.00150 2.12499 A10 1.91274 -0.00032 0.00028 -0.00262 -0.00234 1.91040 A11 1.92469 0.00007 -0.00072 0.00095 0.00022 1.92491 A12 1.92469 0.00007 -0.00072 0.00095 0.00022 1.92491 A13 1.91460 0.00013 0.00080 0.00051 0.00131 1.91591 A14 1.91460 0.00013 0.00080 0.00051 0.00131 1.91591 A15 1.87215 -0.00006 -0.00042 -0.00023 -0.00065 1.87150 D1 -1.03221 -0.00001 0.00071 -0.00045 0.00026 -1.03195 D2 2.10938 -0.00001 0.00071 -0.00045 0.00026 2.10965 D3 1.03221 0.00001 -0.00071 0.00045 -0.00026 1.03195 D4 -2.10938 0.00001 -0.00071 0.00045 -0.00026 -2.10965 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 -1.03221 -0.00001 0.00071 -0.00045 0.00026 -1.03195 D9 1.03221 0.00001 -0.00071 0.00045 -0.00026 1.03195 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10938 -0.00001 0.00071 -0.00045 0.00026 2.10965 D12 -2.10938 0.00001 -0.00071 0.00045 -0.00026 -2.10965 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.006945 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-4.080166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004187 0.000000 0.001604 2 6 0 0.002598 0.000000 1.515189 3 6 0 1.356525 0.000000 2.191815 4 1 0 1.221854 0.000000 3.273694 5 1 0 1.931746 -0.881471 1.890135 6 1 0 1.931746 0.881471 1.890135 7 8 0 -1.041867 0.000000 2.160091 8 1 0 0.531587 0.881471 -0.377525 9 1 0 0.531587 -0.881471 -0.377525 10 1 0 -1.023392 0.000000 -0.362647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513586 0.000000 3 C 2.574072 1.513586 0.000000 4 H 3.491316 2.139842 1.090228 0.000000 5 H 2.838842 2.153877 1.094934 1.787505 0.000000 6 H 2.838842 2.153877 1.094934 1.787505 1.762942 7 O 2.398603 1.227521 2.398603 2.522806 3.113237 8 H 1.094934 2.153877 2.838842 3.819013 3.195417 9 H 1.094934 2.153877 2.838842 3.819013 2.665094 10 H 1.090228 2.139842 3.491316 4.273653 3.819013 6 7 8 9 10 6 H 0.000000 7 O 3.113237 0.000000 8 H 2.665094 3.113237 0.000000 9 H 3.195417 3.113237 1.762942 0.000000 10 H 3.819013 2.522806 1.787505 1.787505 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.287036 -0.617062 2 6 0 0.000000 0.000000 0.179481 3 6 0 0.000000 -1.287036 -0.617062 4 1 0 0.000000 -2.136827 0.065912 5 1 0 -0.881471 -1.332547 -1.264996 6 1 0 0.881471 -1.332547 -1.264996 7 8 0 0.000000 0.000000 1.407002 8 1 0 0.881471 1.332547 -1.264996 9 1 0 -0.881471 1.332547 -1.264996 10 1 0 0.000000 2.136827 0.065912 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0332142 8.5297231 4.8897298 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0119093966 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 6.64D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/200514/Gau-14933.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4401775. 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) = -191.959714453 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0025 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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2265067538D-01 E2= -0.7046045740D-01 alpha-beta T2 = 0.1366684548D+00 E2= -0.4232695604D+00 beta-beta T2 = 0.2265067538D-01 E2= -0.7046045740D-01 ANorm= 0.1087184348D+01 E2 = -0.5641904752D+00 EUMP2 = -0.19252390492870D+03 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4367768. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.94D-03 Max=8.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.66D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.75D-04 Max=8.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.01D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.18D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-05 Max=1.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.32D-08 Max=7.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.09D-09 Max=1.99D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-10 Max=2.48D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.62D-11 Max=2.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 0.000061401 0.000000000 0.000096497 2 6 0.000134413 0.000000000 -0.000082993 3 6 -0.000058767 0.000000000 -0.000098123 4 1 0.000012067 0.000000000 0.000021578 5 1 0.000005838 0.000036228 0.000050054 6 1 0.000005838 -0.000036228 0.000050054 7 8 -0.000062634 0.000000000 0.000038673 8 1 -0.000042135 -0.000036228 -0.000027643 9 1 -0.000042135 0.000036228 -0.000027643 10 1 -0.000013886 0.000000000 -0.000020454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134413 RMS 0.000049385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126923 RMS 0.000040773 Search for a local minimum. Step number 4 out of a maximum of 46 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= -4.29D-06 DEPred=-4.08D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 6.4341D-01 1.9439D-02 Trust test= 1.05D+00 RLast= 6.48D-03 DXMaxT set to 3.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00544 0.00544 0.00544 0.07289 0.07289 Eigenvalues --- 0.07321 0.07512 0.13988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16848 0.21855 0.25000 Eigenvalues --- 0.30633 0.30678 0.32187 0.32231 0.32231 Eigenvalues --- 0.32231 0.33898 0.34756 0.91834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.35694333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05665 -0.05681 0.00016 Iteration 1 RMS(Cart)= 0.00066508 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86026 -0.00002 -0.00005 -0.00006 -0.00011 2.86015 R2 2.06913 -0.00004 0.00006 -0.00016 -0.00010 2.06903 R3 2.06913 -0.00004 0.00006 -0.00016 -0.00010 2.06903 R4 2.06023 0.00002 -0.00002 0.00007 0.00006 2.06029 R5 2.86026 -0.00002 -0.00005 -0.00006 -0.00011 2.86015 R6 2.31968 0.00007 0.00008 0.00007 0.00016 2.31983 R7 2.06023 0.00002 -0.00002 0.00007 0.00006 2.06029 R8 2.06913 -0.00004 0.00006 -0.00016 -0.00010 2.06903 R9 2.06913 -0.00004 0.00006 -0.00016 -0.00010 2.06903 A1 1.92491 0.00006 0.00001 0.00037 0.00038 1.92530 A2 1.92491 0.00006 0.00001 0.00037 0.00038 1.92530 A3 1.91040 -0.00001 -0.00013 -0.00007 -0.00020 1.91020 A4 1.87150 -0.00003 -0.00004 -0.00007 -0.00010 1.87140 A5 1.91591 -0.00004 0.00007 -0.00030 -0.00023 1.91568 A6 1.91591 -0.00004 0.00007 -0.00030 -0.00023 1.91568 A7 2.03320 0.00013 0.00017 0.00055 0.00072 2.03391 A8 2.12499 -0.00006 -0.00008 -0.00027 -0.00036 2.12464 A9 2.12499 -0.00006 -0.00008 -0.00027 -0.00036 2.12464 A10 1.91040 -0.00001 -0.00013 -0.00007 -0.00020 1.91020 A11 1.92491 0.00006 0.00001 0.00037 0.00038 1.92530 A12 1.92491 0.00006 0.00001 0.00037 0.00038 1.92530 A13 1.91591 -0.00004 0.00007 -0.00030 -0.00023 1.91568 A14 1.91591 -0.00004 0.00007 -0.00030 -0.00023 1.91568 A15 1.87150 -0.00003 -0.00004 -0.00007 -0.00010 1.87140 D1 -1.03195 -0.00002 0.00001 -0.00019 -0.00017 -1.03212 D2 2.10965 -0.00002 0.00001 -0.00019 -0.00017 2.10947 D3 1.03195 0.00002 -0.00001 0.00019 0.00017 1.03212 D4 -2.10965 0.00002 -0.00001 0.00019 0.00017 -2.10947 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 -1.03195 -0.00002 0.00001 -0.00019 -0.00017 -1.03212 D9 1.03195 0.00002 -0.00001 0.00019 0.00017 1.03212 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10965 -0.00002 0.00001 -0.00019 -0.00017 2.10947 D12 -2.10965 0.00002 -0.00001 0.00019 0.00017 -2.10947 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.608634D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5136 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2275 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2894 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 110.2894 -DE/DX = 0.0001 ! ! A3 A(2,1,10) 109.458 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2291 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7738 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4935 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 121.7532 -DE/DX = -0.0001 ! ! A9 A(3,2,7) 121.7532 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 109.458 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.2894 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 110.2894 -DE/DX = 0.0001 ! ! A13 A(4,3,5) 109.7738 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7738 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.2291 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -59.1262 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 120.8738 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 59.1262 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -120.8738 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -59.1262 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.1262 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 120.8738 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -120.8738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004187 0.000000 0.001604 2 6 0 0.002598 0.000000 1.515189 3 6 0 1.356525 0.000000 2.191815 4 1 0 1.221854 0.000000 3.273694 5 1 0 1.931746 -0.881471 1.890135 6 1 0 1.931746 0.881471 1.890135 7 8 0 -1.041867 0.000000 2.160091 8 1 0 0.531587 0.881471 -0.377525 9 1 0 0.531587 -0.881471 -0.377525 10 1 0 -1.023392 0.000000 -0.362647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513586 0.000000 3 C 2.574072 1.513586 0.000000 4 H 3.491316 2.139842 1.090228 0.000000 5 H 2.838842 2.153877 1.094934 1.787505 0.000000 6 H 2.838842 2.153877 1.094934 1.787505 1.762942 7 O 2.398603 1.227521 2.398603 2.522806 3.113237 8 H 1.094934 2.153877 2.838842 3.819013 3.195417 9 H 1.094934 2.153877 2.838842 3.819013 2.665094 10 H 1.090228 2.139842 3.491316 4.273653 3.819013 6 7 8 9 10 6 H 0.000000 7 O 3.113237 0.000000 8 H 2.665094 3.113237 0.000000 9 H 3.195417 3.113237 1.762942 0.000000 10 H 3.819013 2.522806 1.787505 1.787505 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.287036 -0.617062 2 6 0 0.000000 0.000000 0.179481 3 6 0 0.000000 -1.287036 -0.617062 4 1 0 0.000000 -2.136827 0.065912 5 1 0 -0.881471 -1.332547 -1.264996 6 1 0 0.881471 -1.332547 -1.264996 7 8 0 0.000000 0.000000 1.407002 8 1 0 0.881471 1.332547 -1.264996 9 1 0 -0.881471 1.332547 -1.264996 10 1 0 0.000000 2.136827 0.065912 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0332142 8.5297231 4.8897298 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55249 -11.33601 -11.23652 -11.23650 -1.37327 Alpha occ. eigenvalues -- -1.04198 -0.96666 -0.73961 -0.64027 -0.63190 Alpha occ. eigenvalues -- -0.62133 -0.56083 -0.55862 -0.53519 -0.47856 Alpha occ. eigenvalues -- -0.41114 Alpha virt. eigenvalues -- 0.15720 0.22221 0.28112 0.29280 0.31281 Alpha virt. eigenvalues -- 0.32231 0.33290 0.36595 0.46371 0.49058 Alpha virt. eigenvalues -- 0.69997 0.75767 0.76448 0.78991 0.80519 Alpha virt. eigenvalues -- 0.91763 0.95174 0.95200 0.99619 1.01698 Alpha virt. eigenvalues -- 1.10952 1.11788 1.15249 1.15961 1.19126 Alpha virt. eigenvalues -- 1.20928 1.22322 1.32022 1.37628 1.40416 Alpha virt. eigenvalues -- 1.67009 1.67350 1.69346 1.82187 2.05429 Alpha virt. eigenvalues -- 2.08126 2.09039 2.10107 2.20723 2.24049 Alpha virt. eigenvalues -- 2.34118 2.38949 2.44369 2.52811 2.53949 Alpha virt. eigenvalues -- 2.69322 2.74543 2.81586 2.92778 3.04550 Alpha virt. eigenvalues -- 3.32262 3.33198 4.35555 4.51185 4.69522 Alpha virt. eigenvalues -- 4.86048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302959 0.330391 -0.118115 0.004629 0.002090 0.002090 2 C 0.330391 4.414848 0.330391 -0.032216 -0.029481 -0.029481 3 C -0.118115 0.330391 5.302959 0.379009 0.372974 0.372974 4 H 0.004629 -0.032216 0.379009 0.470658 -0.018516 -0.018516 5 H 0.002090 -0.029481 0.372974 -0.018516 0.513871 -0.026098 6 H 0.002090 -0.029481 0.372974 -0.018516 -0.026098 0.513871 7 O -0.074504 0.576407 -0.074504 0.004604 0.001282 0.001282 8 H 0.372974 -0.029481 0.002090 -0.000110 -0.000092 0.000335 9 H 0.372974 -0.029481 0.002090 -0.000110 0.000335 -0.000092 10 H 0.379009 -0.032216 0.004629 -0.000105 -0.000110 -0.000110 7 8 9 10 1 C -0.074504 0.372974 0.372974 0.379009 2 C 0.576407 -0.029481 -0.029481 -0.032216 3 C -0.074504 0.002090 0.002090 0.004629 4 H 0.004604 -0.000110 -0.000110 -0.000105 5 H 0.001282 -0.000092 0.000335 -0.000110 6 H 0.001282 0.000335 -0.000092 -0.000110 7 O 8.095924 0.001282 0.001282 0.004604 8 H 0.001282 0.513871 -0.026098 -0.018516 9 H 0.001282 -0.026098 0.513871 -0.018516 10 H 0.004604 -0.018516 -0.018516 0.470658 Mulliken charges: 1 1 C -0.574497 2 C 0.530320 3 C -0.574497 4 H 0.210674 5 H 0.183746 6 H 0.183746 7 O -0.537658 8 H 0.183746 9 H 0.183746 10 H 0.210674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003669 2 C 0.530320 3 C 0.003669 7 O -0.537658 Electronic spatial extent (au): = 293.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3228 Tot= 3.3228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2185 YY= -23.6542 ZZ= -29.3688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5286 YY= 2.0930 ZZ= -3.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0850 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.6683 YYYY= -193.7011 ZZZZ= -152.8964 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.6857 XXZZ= -27.2225 YYZZ= -57.3297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190119093966D+02 E-N=-6.875896911546D+02 KE= 1.914882315781D+02 Symmetry A1 KE= 1.400396552536D+02 Symmetry A2 KE= 1.990026756627D+00 Symmetry B1 KE= 5.383820823429D+00 Symmetry B2 KE= 4.407472874439D+01 B after Tr= 0.002839 0.000000 -0.001753 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.51358554 B2=1.51358554 B3=1.09022829 B4=1.09493418 B5=1.09493418 B6=1.22752087 B7=1.09493418 B8=1.09493418 B9=1.09022829 A1=116.49351745 A2=109.45803618 A3=110.28944354 A4=110.28944354 A5=121.75324127 A6=110.28944354 A7=110.28944354 A8=109.45803618 D1=180. D2=-59.12619983 D3=59.12619983 D4=180. D5=-59.12619983 D6=59.12619983 D7=180. 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-31G(d)\C3H6O1\ZDANOVSKAIA\16-Jan-2 018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Acetone\\0,1\C,0.00 41866012,0.,0.0016040937\C,0.00259838,0.,1.5151887958\C,1.3565252417,0 .,2.1918151521\H,1.2218544527,0.,3.2736938428\H,1.9317460132,-0.881470 8334,1.8901347215\H,1.9317460132,0.8814708334,1.8901347215\O,-1.041867 4571,0.,2.1600908041\H,0.5315868277,0.8814708334,-0.3775251975\H,0.531 5868277,-0.8814708334,-0.3775251975\H,-1.023392438,0.,-0.3626472494\\V ersion=EM64L-G09RevD.01\State=1-A1\HF=-191.9597145\MP2=-192.5239049\RM SD=4.235e-09\RMSF=4.939e-05\Dipole=0.9283925,0.,-0.5732329\PG=C02V [C2 (C1O1),SGV(C2H2),X(H4)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 13:34:13 2018. 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-13362/200514/Gau-14933.chk" ------- Acetone ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0041866012,0.,0.0016040937 C,0,0.00259838,0.,1.5151887958 C,0,1.3565252417,0.,2.1918151521 H,0,1.2218544527,0.,3.2736938428 H,0,1.9317460132,-0.8814708334,1.8901347215 H,0,1.9317460132,0.8814708334,1.8901347215 O,0,-1.0418674571,0.,2.1600908041 H,0,0.5315868277,0.8814708334,-0.3775251975 H,0,0.5315868277,-0.8814708334,-0.3775251975 H,0,-1.023392438,0.,-0.3626472494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5136 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2275 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.2894 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.2894 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.458 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 107.2291 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.7738 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.7738 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4935 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7532 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.7532 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.458 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.2894 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.2894 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.7738 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7738 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 107.2291 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -59.1262 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 120.8738 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 59.1262 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -120.8738 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -59.1262 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 59.1262 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 120.8738 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -120.8738 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 0.004187 0.000000 0.001604 2 6 0 0.002598 0.000000 1.515189 3 6 0 1.356525 0.000000 2.191815 4 1 0 1.221854 0.000000 3.273694 5 1 0 1.931746 -0.881471 1.890135 6 1 0 1.931746 0.881471 1.890135 7 8 0 -1.041867 0.000000 2.160091 8 1 0 0.531587 0.881471 -0.377525 9 1 0 0.531587 -0.881471 -0.377525 10 1 0 -1.023392 0.000000 -0.362647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513586 0.000000 3 C 2.574072 1.513586 0.000000 4 H 3.491316 2.139842 1.090228 0.000000 5 H 2.838842 2.153877 1.094934 1.787505 0.000000 6 H 2.838842 2.153877 1.094934 1.787505 1.762942 7 O 2.398603 1.227521 2.398603 2.522806 3.113237 8 H 1.094934 2.153877 2.838842 3.819013 3.195417 9 H 1.094934 2.153877 2.838842 3.819013 2.665094 10 H 1.090228 2.139842 3.491316 4.273653 3.819013 6 7 8 9 10 6 H 0.000000 7 O 3.113237 0.000000 8 H 2.665094 3.113237 0.000000 9 H 3.195417 3.113237 1.762942 0.000000 10 H 3.819013 2.522806 1.787505 1.787505 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.287036 -0.617062 2 6 0 0.000000 0.000000 0.179481 3 6 0 0.000000 -1.287036 -0.617062 4 1 0 0.000000 -2.136827 0.065912 5 1 0 -0.881471 -1.332547 -1.264996 6 1 0 0.881471 -1.332547 -1.264996 7 8 0 0.000000 0.000000 1.407002 8 1 0 0.881471 1.332547 -1.264996 9 1 0 -0.881471 1.332547 -1.264996 10 1 0 0.000000 2.136827 0.065912 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0332142 8.5297231 4.8897298 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0119093966 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 72 RedAO= T EigKep= 6.64D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/200514/Gau-14933.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=4401775. 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) = -191.959714453 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0025 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: 5 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 68 NOA= 12 NOB= 12 NVA= 56 NVB= 56 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 987616 words. Estimated scratch disk usage= 5173944 words. Actual scratch disk usage= 5173944 words. JobTyp=1 Pass 1: I= 5 to 16 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 = 0.2265067547D-01 E2= -0.7046045761D-01 alpha-beta T2 = 0.1366684551D+00 E2= -0.4232695612D+00 beta-beta T2 = 0.2265067547D-01 E2= -0.7046045761D-01 ANorm= 0.1087184348D+01 E2 = -0.5641904764D+00 EUMP2 = -0.19252390492991D+03 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4367768. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 33. 30 vectors produced by pass 0 Test12= 2.72D-15 3.03D-09 XBig12= 1.04D+01 2.07D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.72D-15 3.03D-09 XBig12= 5.80D-01 2.04D-01. 30 vectors produced by pass 2 Test12= 2.72D-15 3.03D-09 XBig12= 2.11D-02 4.07D-02. 30 vectors produced by pass 3 Test12= 2.72D-15 3.03D-09 XBig12= 2.00D-04 4.06D-03. 30 vectors produced by pass 4 Test12= 2.72D-15 3.03D-09 XBig12= 1.56D-06 3.15D-04. 30 vectors produced by pass 5 Test12= 2.72D-15 3.03D-09 XBig12= 6.85D-09 1.67D-05. 16 vectors produced by pass 6 Test12= 2.72D-15 3.03D-09 XBig12= 2.53D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.72D-15 3.03D-09 XBig12= 9.79D-14 5.93D-08. 1 vectors produced by pass 8 Test12= 2.72D-15 3.03D-09 XBig12= 3.31D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.34D-16 Solved reduced A of dimension 200 with 33 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 = 1605632 In DefCFB: NBatch= 1 ICI= 16 ICA= 56 LFMax= 19 Large arrays: LIAPS= 18579456 LIARS= 6773760 words. Semi-Direct transformation. ModeAB= 4 MOrb= 16 LenV= 33304222 LASXX= 2482236 LTotXX= 2482236 LenRXX= 5072476 LTotAB= 2590240 MaxLAS= 1759104 LenRXY= 0 NonZer= 7554712 LenScr= 12083200 LnRSAI= 1759104 LnScr1= 3297280 LExtra= 0 Total= 22212060 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 16. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2265067547D-01 E2= -0.7046045761D-01 alpha-beta T2 = 0.1366684551D+00 E2= -0.4232695612D+00 beta-beta T2 = 0.2265067547D-01 E2= -0.7046045761D-01 ANorm= 0.1537510849D+01 E2 = -0.5641904764D+00 EUMP2 = -0.19252390492991D+03 IDoAtm=1111111111 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=6.94D-03 Max=8.93D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.66D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.75D-04 Max=8.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.01D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.18D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-05 Max=1.09D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.32D-08 Max=7.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.09D-09 Max=1.99D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-10 Max=2.48D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=3.62D-11 Max=2.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 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 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 272 NAB= 136 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55249 -11.33601 -11.23652 -11.23650 -1.37327 Alpha occ. eigenvalues -- -1.04198 -0.96666 -0.73961 -0.64027 -0.63190 Alpha occ. eigenvalues -- -0.62133 -0.56083 -0.55862 -0.53519 -0.47856 Alpha occ. eigenvalues -- -0.41114 Alpha virt. eigenvalues -- 0.15720 0.22221 0.28112 0.29280 0.31281 Alpha virt. eigenvalues -- 0.32231 0.33290 0.36595 0.46371 0.49058 Alpha virt. eigenvalues -- 0.69997 0.75767 0.76448 0.78991 0.80519 Alpha virt. eigenvalues -- 0.91763 0.95174 0.95200 0.99619 1.01698 Alpha virt. eigenvalues -- 1.10952 1.11788 1.15249 1.15961 1.19126 Alpha virt. eigenvalues -- 1.20928 1.22322 1.32022 1.37628 1.40416 Alpha virt. eigenvalues -- 1.67009 1.67350 1.69346 1.82187 2.05429 Alpha virt. eigenvalues -- 2.08126 2.09039 2.10107 2.20723 2.24049 Alpha virt. eigenvalues -- 2.34118 2.38949 2.44369 2.52811 2.53948 Alpha virt. eigenvalues -- 2.69322 2.74543 2.81586 2.92778 3.04550 Alpha virt. eigenvalues -- 3.32262 3.33198 4.35555 4.51185 4.69522 Alpha virt. eigenvalues -- 4.86048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302959 0.330391 -0.118115 0.004629 0.002090 0.002090 2 C 0.330391 4.414848 0.330391 -0.032216 -0.029481 -0.029481 3 C -0.118115 0.330391 5.302959 0.379009 0.372974 0.372974 4 H 0.004629 -0.032216 0.379009 0.470658 -0.018516 -0.018516 5 H 0.002090 -0.029481 0.372974 -0.018516 0.513871 -0.026098 6 H 0.002090 -0.029481 0.372974 -0.018516 -0.026098 0.513871 7 O -0.074504 0.576407 -0.074504 0.004604 0.001282 0.001282 8 H 0.372974 -0.029481 0.002090 -0.000110 -0.000092 0.000335 9 H 0.372974 -0.029481 0.002090 -0.000110 0.000335 -0.000092 10 H 0.379009 -0.032216 0.004629 -0.000105 -0.000110 -0.000110 7 8 9 10 1 C -0.074504 0.372974 0.372974 0.379009 2 C 0.576407 -0.029481 -0.029481 -0.032216 3 C -0.074504 0.002090 0.002090 0.004629 4 H 0.004604 -0.000110 -0.000110 -0.000105 5 H 0.001282 -0.000092 0.000335 -0.000110 6 H 0.001282 0.000335 -0.000092 -0.000110 7 O 8.095924 0.001282 0.001282 0.004604 8 H 0.001282 0.513871 -0.026098 -0.018516 9 H 0.001282 -0.026098 0.513871 -0.018516 10 H 0.004604 -0.018516 -0.018516 0.470658 Mulliken charges: 1 1 C -0.574497 2 C 0.530320 3 C -0.574497 4 H 0.210674 5 H 0.183746 6 H 0.183746 7 O -0.537658 8 H 0.183746 9 H 0.183746 10 H 0.210674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003669 2 C 0.530320 3 C 0.003669 7 O -0.537658 APT charges: 1 1 C -0.128819 2 C 0.675518 3 C -0.128819 4 H 0.019610 5 H 0.021018 6 H 0.021018 7 O -0.541171 8 H 0.021018 9 H 0.021018 10 H 0.019610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067173 2 C 0.675518 3 C -0.067173 7 O -0.541171 Electronic spatial extent (au): = 293.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3228 Tot= 3.3228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2185 YY= -23.6542 ZZ= -29.3688 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5286 YY= 2.0930 ZZ= -3.6216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0850 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.6683 YYYY= -193.7011 ZZZZ= -152.8964 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.6857 XXZZ= -27.2225 YYZZ= -57.3297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190119093966D+02 E-N=-6.875896913657D+02 KE= 1.914882316375D+02 Symmetry A1 KE= 1.400396552986D+02 Symmetry A2 KE= 1.990026762405D+00 Symmetry B1 KE= 5.383820862064D+00 Symmetry B2 KE= 4.407472871440D+01 Exact polarizability: 26.472 0.000 34.499 0.000 0.000 38.087 Approx polarizability: 24.864 0.000 25.604 0.000 0.000 35.172 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 --- -1.8018 -0.0012 -0.0006 -0.0004 3.9539 6.5601 Low frequencies --- 64.1036 142.8626 384.7912 Diagonal vibrational polarizability: 0.4207370 3.4179387 1.4611015 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- 64.0908 142.8595 384.7912 Red. masses -- 1.0188 1.1314 2.1936 Frc consts -- 0.0025 0.0136 0.1914 IR Inten -- 0.0000 0.0267 0.9984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.15 0.10 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.13 3 6 0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.15 0.10 4 1 -0.35 0.00 0.00 0.41 0.00 0.00 0.00 0.07 0.38 5 1 0.25 0.15 -0.32 -0.19 -0.16 0.32 -0.01 -0.37 0.12 6 1 0.25 -0.15 0.32 -0.19 0.16 -0.32 0.01 -0.37 0.12 7 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.13 8 1 -0.25 -0.15 -0.32 -0.19 -0.16 -0.32 0.01 0.37 0.12 9 1 -0.25 0.15 0.32 -0.19 0.16 0.32 -0.01 0.37 0.12 10 1 0.35 0.00 0.00 0.41 0.00 0.00 0.00 -0.07 0.38 4 5 6 B1 B2 A1 Frequencies -- 491.4517 537.3195 814.7191 Red. masses -- 2.0523 3.5847 3.6263 Frc consts -- 0.2920 0.6098 1.4182 IR Inten -- 0.3346 15.2111 0.7902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.12 -0.16 0.00 0.27 -0.13 2 6 0.28 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.13 3 6 -0.03 0.00 0.00 0.00 0.12 0.16 0.00 -0.27 -0.13 4 1 -0.31 0.00 0.00 0.00 0.35 0.44 0.00 -0.41 -0.31 5 1 -0.15 0.37 0.14 -0.01 -0.09 0.19 0.00 -0.20 -0.15 6 1 -0.15 -0.37 -0.14 0.01 -0.09 0.19 0.00 -0.20 -0.15 7 8 -0.10 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.18 8 1 -0.15 0.37 -0.14 -0.01 -0.09 -0.19 0.00 0.20 -0.15 9 1 -0.15 -0.37 0.14 0.01 -0.09 -0.19 0.00 0.20 -0.15 10 1 -0.31 0.00 0.00 0.00 0.35 -0.44 0.00 0.41 -0.31 7 8 9 A2 B2 A1 Frequencies -- 922.5268 927.7014 1115.0539 Red. masses -- 1.2025 1.5176 1.5520 Frc consts -- 0.6030 0.7695 1.1370 IR Inten -- 0.0000 3.6338 0.1134 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.02 -0.13 0.00 -0.06 -0.11 2 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.03 3 6 -0.09 0.00 0.00 0.00 0.02 0.13 0.00 0.06 -0.11 4 1 0.21 0.00 0.00 0.00 -0.29 -0.26 0.00 0.41 0.33 5 1 0.12 -0.39 -0.25 0.04 0.40 0.05 -0.06 -0.31 0.00 6 1 0.12 0.39 0.25 -0.04 0.40 0.05 0.06 -0.31 0.00 7 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.11 8 1 -0.12 0.39 -0.25 0.04 0.40 -0.05 0.06 0.31 0.00 9 1 -0.12 -0.39 0.25 -0.04 0.40 -0.05 -0.06 0.31 0.00 10 1 -0.21 0.00 0.00 0.00 -0.29 0.26 0.00 -0.41 0.33 10 11 12 B1 B2 A1 Frequencies -- 1155.7373 1285.9241 1442.8699 Red. masses -- 1.8899 2.6361 1.2388 Frc consts -- 1.4873 2.5682 1.5196 IR Inten -- 2.9763 60.9980 14.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.09 -0.04 0.00 0.09 -0.06 2 6 -0.22 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.00 3 6 0.12 0.00 0.00 0.00 -0.09 0.04 0.00 -0.09 -0.06 4 1 -0.25 0.00 0.00 0.00 -0.44 -0.39 0.00 0.22 0.31 5 1 -0.11 0.33 0.28 0.12 -0.07 -0.15 -0.16 0.35 0.15 6 1 -0.11 -0.33 -0.28 -0.12 -0.07 -0.15 0.16 0.35 0.15 7 8 0.04 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 8 1 -0.11 0.33 -0.28 0.12 -0.07 0.15 0.16 -0.35 0.15 9 1 -0.11 -0.33 0.28 -0.12 -0.07 0.15 -0.16 -0.35 0.15 10 1 -0.25 0.00 0.00 0.00 -0.44 0.39 0.00 -0.22 0.31 13 14 15 B2 B2 A2 Frequencies -- 1447.9983 1528.2535 1528.3641 Red. masses -- 1.4934 1.0441 1.0546 Frc consts -- 1.8448 1.4367 1.4514 IR Inten -- 67.4644 0.5970 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.06 0.00 0.02 0.03 0.05 0.00 0.00 2 6 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.12 0.06 0.00 0.02 -0.03 -0.05 0.00 0.00 4 1 0.00 -0.17 -0.30 0.00 -0.15 -0.23 0.53 0.00 0.00 5 1 0.14 -0.38 -0.11 -0.27 -0.08 0.36 0.05 0.30 -0.13 6 1 -0.14 -0.38 -0.11 0.27 -0.08 0.36 0.05 -0.30 0.13 7 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.14 -0.38 0.11 -0.27 -0.08 -0.36 -0.05 -0.30 -0.13 9 1 -0.14 -0.38 0.11 0.27 -0.08 -0.36 -0.05 0.30 0.13 10 1 0.00 -0.17 0.30 0.00 -0.15 0.23 -0.53 0.00 0.00 16 17 18 A1 B1 A1 Frequencies -- 1534.2374 1548.8785 1792.2156 Red. masses -- 1.0718 1.0456 8.7329 Frc consts -- 1.4864 1.4779 16.5268 IR Inten -- 24.9605 22.2611 89.7403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.05 2 6 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.68 3 6 0.00 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.05 4 1 0.00 -0.15 -0.23 0.51 0.00 0.00 0.00 0.18 0.23 5 1 -0.27 -0.11 0.36 0.04 0.33 -0.11 0.10 -0.08 -0.17 6 1 0.27 -0.11 0.36 0.04 -0.33 0.11 -0.10 -0.08 -0.17 7 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.42 8 1 0.27 0.11 0.36 0.04 0.33 0.11 -0.10 0.08 -0.17 9 1 -0.27 0.11 0.36 0.04 -0.33 -0.11 0.10 0.08 -0.17 10 1 0.00 0.15 -0.23 0.51 0.00 0.00 0.00 -0.18 0.23 19 20 21 B2 A1 A2 Frequencies -- 3103.9866 3108.7019 3183.7945 Red. masses -- 1.0368 1.0365 1.1007 Frc consts -- 5.8854 5.9016 6.5734 IR Inten -- 1.1021 4.6764 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.02 0.03 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.03 0.00 0.02 0.03 -0.06 0.00 0.00 4 1 0.00 0.23 -0.20 0.00 -0.24 0.20 -0.01 0.00 0.00 5 1 0.37 0.01 0.26 -0.37 -0.01 -0.26 0.40 0.02 0.30 6 1 -0.37 0.01 0.26 0.37 -0.01 -0.26 0.40 -0.02 -0.30 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.37 0.01 -0.26 0.37 0.01 -0.26 -0.40 -0.02 0.30 9 1 -0.37 0.01 -0.26 -0.37 0.01 -0.26 -0.40 0.02 -0.30 10 1 0.00 0.23 0.20 0.00 0.24 0.20 0.01 0.00 0.00 22 23 24 B1 B2 A1 Frequencies -- 3189.4866 3235.2183 3235.9618 Red. masses -- 1.1008 1.1037 1.1039 Frc consts -- 6.5978 6.8061 6.8105 IR Inten -- 14.5587 6.9621 4.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.04 -0.05 0.00 0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.00 -0.04 0.05 0.00 -0.04 0.05 4 1 0.01 0.00 0.00 0.00 0.50 -0.40 0.00 0.49 -0.40 5 1 -0.40 -0.02 -0.30 -0.17 -0.01 -0.12 -0.18 -0.01 -0.12 6 1 -0.40 0.02 0.30 0.17 -0.01 -0.12 0.18 -0.01 -0.12 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.40 -0.02 0.30 -0.17 -0.01 0.12 0.18 0.01 -0.12 9 1 -0.40 0.02 -0.30 0.17 -0.01 0.12 -0.18 0.01 -0.12 10 1 0.01 0.00 0.00 0.00 0.50 0.40 0.00 -0.49 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.876674 211.582625 369.088126 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.48152 0.40936 0.23467 Rotational constants (GHZ): 10.03321 8.52972 4.88973 Zero-point vibrational energy 225628.5 (Joules/Mol) 53.92651 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.21 205.54 553.63 707.09 773.08 (Kelvin) 1172.20 1327.31 1334.75 1604.31 1662.85 1850.16 2075.97 2083.34 2198.81 2198.97 2207.42 2228.49 2578.60 4465.94 4472.72 4580.76 4588.95 4654.75 4655.82 Zero-point correction= 0.085937 (Hartree/Particle) Thermal correction to Energy= 0.091243 Thermal correction to Enthalpy= 0.092187 Thermal correction to Gibbs Free Energy= 0.058501 Sum of electronic and zero-point Energies= -192.437968 Sum of electronic and thermal Energies= -192.432662 Sum of electronic and thermal Enthalpies= -192.431718 Sum of electronic and thermal Free Energies= -192.465403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.256 16.474 70.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 22.778 Vibrational 55.478 10.512 10.023 Vibration 1 0.597 1.971 4.327 Vibration 2 0.616 1.910 2.765 Vibration 3 0.754 1.503 1.020 Vibration 4 0.847 1.269 0.680 Vibration 5 0.892 1.168 0.571 Q Log10(Q) Ln(Q) Total Bot 0.123381D-26 -26.908751 -61.959689 Total V=0 0.416493D+13 12.619608 29.057721 Vib (Bot) 0.334636D-38 -38.475427 -88.592945 Vib (Bot) 1 0.322045D+01 0.507916 1.169520 Vib (Bot) 2 0.142222D+01 0.152966 0.352218 Vib (Bot) 3 0.468300D+00 -0.329476 -0.758647 Vib (Bot) 4 0.336952D+00 -0.472432 -1.087814 Vib (Bot) 5 0.295609D+00 -0.529283 -1.218719 Vib (V=0) 0.112962D+02 1.052932 2.424465 Vib (V=0) 1 0.375903D+01 0.575076 1.324161 Vib (V=0) 2 0.200755D+01 0.302666 0.696915 Vib (V=0) 3 0.118506D+01 0.073740 0.169792 Vib (V=0) 4 0.110294D+01 0.042552 0.097980 Vib (V=0) 5 0.108085D+01 0.033765 0.077746 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.212133D+05 4.326609 9.962385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061401 0.000000000 0.000096493 2 6 0.000134423 0.000000000 -0.000082999 3 6 -0.000058763 0.000000000 -0.000098122 4 1 0.000012065 0.000000000 0.000021578 5 1 0.000005838 0.000036228 0.000050054 6 1 0.000005838 -0.000036228 0.000050054 7 8 -0.000062644 0.000000000 0.000038679 8 1 -0.000042135 -0.000036228 -0.000027642 9 1 -0.000042135 0.000036228 -0.000027642 10 1 -0.000013887 0.000000000 -0.000020453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134423 RMS 0.000049386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126924 RMS 0.000040773 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 --- 0.00026 0.00125 0.02798 0.05889 0.05927 Eigenvalues --- 0.06057 0.06237 0.12930 0.12958 0.13253 Eigenvalues --- 0.13383 0.13388 0.14791 0.22190 0.23156 Eigenvalues --- 0.31887 0.31938 0.35244 0.35409 0.35716 Eigenvalues --- 0.35716 0.36676 0.36784 0.82333 Angle between quadratic step and forces= 26.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075687 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.60D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86026 -0.00002 0.00000 -0.00020 -0.00020 2.86006 R2 2.06913 -0.00004 0.00000 -0.00010 -0.00010 2.06903 R3 2.06913 -0.00004 0.00000 -0.00010 -0.00010 2.06903 R4 2.06023 0.00002 0.00000 0.00007 0.00007 2.06031 R5 2.86026 -0.00002 0.00000 -0.00020 -0.00020 2.86006 R6 2.31968 0.00007 0.00000 0.00016 0.00016 2.31984 R7 2.06023 0.00002 0.00000 0.00007 0.00007 2.06031 R8 2.06913 -0.00004 0.00000 -0.00010 -0.00010 2.06903 R9 2.06913 -0.00004 0.00000 -0.00010 -0.00010 2.06903 A1 1.92491 0.00006 0.00000 0.00049 0.00049 1.92541 A2 1.92491 0.00006 0.00000 0.00049 0.00049 1.92541 A3 1.91040 -0.00001 0.00000 -0.00024 -0.00024 1.91017 A4 1.87150 -0.00003 0.00000 -0.00007 -0.00007 1.87143 A5 1.91591 -0.00004 0.00000 -0.00034 -0.00034 1.91557 A6 1.91591 -0.00004 0.00000 -0.00034 -0.00034 1.91557 A7 2.03320 0.00013 0.00000 0.00076 0.00076 2.03396 A8 2.12499 -0.00006 0.00000 -0.00038 -0.00038 2.12462 A9 2.12499 -0.00006 0.00000 -0.00038 -0.00038 2.12462 A10 1.91040 -0.00001 0.00000 -0.00024 -0.00024 1.91017 A11 1.92491 0.00006 0.00000 0.00049 0.00049 1.92541 A12 1.92491 0.00006 0.00000 0.00049 0.00049 1.92541 A13 1.91591 -0.00004 0.00000 -0.00034 -0.00034 1.91557 A14 1.91591 -0.00004 0.00000 -0.00034 -0.00034 1.91557 A15 1.87150 -0.00003 0.00000 -0.00007 -0.00007 1.87143 D1 -1.03195 -0.00002 0.00000 -0.00026 -0.00026 -1.03221 D2 2.10965 -0.00002 0.00000 -0.00026 -0.00026 2.10938 D3 1.03195 0.00002 0.00000 0.00026 0.00026 1.03221 D4 -2.10965 0.00002 0.00000 0.00026 0.00026 -2.10938 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 -1.03195 -0.00002 0.00000 -0.00026 -0.00026 -1.03221 D9 1.03195 0.00002 0.00000 0.00026 0.00026 1.03221 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10965 -0.00002 0.00000 -0.00026 -0.00026 2.10938 D12 -2.10965 0.00002 0.00000 0.00026 0.00026 -2.10938 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.928845D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5136 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5136 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2275 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0949 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2894 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 110.2894 -DE/DX = 0.0001 ! ! A3 A(2,1,10) 109.458 -DE/DX = 0.0 ! ! A4 A(8,1,9) 107.2291 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7738 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4935 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 121.7532 -DE/DX = -0.0001 ! ! A9 A(3,2,7) 121.7532 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 109.458 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.2894 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 110.2894 -DE/DX = 0.0001 ! ! A13 A(4,3,5) 109.7738 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7738 -DE/DX = 0.0 ! ! A15 A(5,3,6) 107.2291 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -59.1262 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 120.8738 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 59.1262 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -120.8738 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -59.1262 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 59.1262 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 120.8738 -DE/DX = 0.0 ! ! 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KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 233 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 13:34:47 2018.