Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96550/Gau-10055.inp" -scrdir="/scratch/webmo-13362/96550/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10056. 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 19-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- C4H6ON(-1) cyanohydrin intermediate intermediate with freq ---------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 N 10 B10 2 A9 1 D8 0 O 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.1856 B11 1.5 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 144.73561 A10 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 60. D8 180. D9 -60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(12,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(12,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(12,1,6,9) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 59 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 1 0 -1.451926 0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 7 0 1.284860 -2.225443 -0.908533 12 8 0 0.707107 1.224745 -0.500000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 N 2.725600 3.549476 3.595183 4.565934 3.595183 12 O 1.500000 2.482257 2.716389 2.716389 3.426188 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 N 3.549476 3.595183 3.595183 4.565934 1.185600 12 O 2.482257 2.716389 3.426188 2.716389 2.482257 11 12 11 N 0.000000 12 O 3.522002 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061806 -0.318945 0.000000 2 6 0 0.664157 -0.832279 1.257405 3 1 0 0.150326 -0.468945 2.147386 4 1 0 0.664157 -1.922279 1.257405 5 1 0 1.691818 -0.468945 1.257405 6 6 0 0.664157 -0.832279 -1.257405 7 1 0 0.150326 -0.468945 -2.147386 8 1 0 1.691818 -0.468945 -1.257405 9 1 0 0.664157 -1.922279 -1.257405 10 6 0 -0.061806 1.221055 0.000000 11 7 0 -0.061806 2.406655 0.000000 12 8 0 -1.476020 -0.818945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7858737 2.6952259 2.6719978 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2133781937 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 1.91D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.973953180 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.81922 -14.14544 -10.06409 -10.04195 -10.01131 Alpha occ. eigenvalues -- -10.01130 -0.70628 -0.66438 -0.56098 -0.52300 Alpha occ. eigenvalues -- -0.42336 -0.29482 -0.26110 -0.25086 -0.22954 Alpha occ. eigenvalues -- -0.22305 -0.18384 -0.17612 -0.15172 -0.13503 Alpha occ. eigenvalues -- -0.09364 0.02982 0.03521 Alpha virt. eigenvalues -- 0.21723 0.22137 0.25126 0.29720 0.30588 Alpha virt. eigenvalues -- 0.32148 0.34702 0.34724 0.36172 0.41073 Alpha virt. eigenvalues -- 0.43395 0.46034 0.56173 0.67304 0.70590 Alpha virt. eigenvalues -- 0.71921 0.75187 0.75621 0.79657 0.82544 Alpha virt. eigenvalues -- 0.84445 0.86571 0.89683 0.91583 0.94594 Alpha virt. eigenvalues -- 0.98507 1.01197 1.05433 1.06638 1.06974 Alpha virt. eigenvalues -- 1.08372 1.09900 1.10904 1.14081 1.14398 Alpha virt. eigenvalues -- 1.16743 1.29058 1.32123 1.48764 1.51878 Alpha virt. eigenvalues -- 1.55768 1.56018 1.60418 1.71425 1.76016 Alpha virt. eigenvalues -- 1.76686 1.83619 1.88983 1.95846 2.03621 Alpha virt. eigenvalues -- 2.04415 2.07579 2.13737 2.14746 2.15098 Alpha virt. eigenvalues -- 2.15714 2.18968 2.23542 2.29832 2.32082 Alpha virt. eigenvalues -- 2.40991 2.42814 2.43726 2.46519 2.58738 Alpha virt. eigenvalues -- 2.62073 2.63120 2.86128 2.92030 2.95866 Alpha virt. eigenvalues -- 2.99054 3.16070 3.34639 3.89315 4.18995 Alpha virt. eigenvalues -- 4.32809 4.46272 4.49791 4.96848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812757 0.284950 -0.020448 -0.018707 -0.014031 0.284950 2 C 0.284950 5.414640 0.350362 0.345085 0.242615 -0.080723 3 H -0.020448 0.350362 0.600294 -0.030248 -0.031396 0.008484 4 H -0.018707 0.345085 -0.030248 0.618824 -0.032986 -0.011838 5 H -0.014031 0.242615 -0.031396 -0.032986 0.748629 0.002981 6 C 0.284950 -0.080723 0.008484 -0.011838 0.002981 5.414640 7 H -0.020448 0.008484 -0.000250 -0.000081 -0.000653 0.350362 8 H -0.014031 0.002981 -0.000653 0.001165 -0.000718 0.242615 9 H -0.018707 -0.011838 -0.000081 0.006533 0.001165 0.345085 10 C 0.192185 -0.075110 -0.005111 0.006315 0.008446 -0.075110 11 N -0.082164 0.000114 0.000435 -0.000066 0.000039 0.000114 12 O 0.324981 -0.064429 0.005461 0.005475 0.004805 -0.064429 7 8 9 10 11 12 1 C -0.020448 -0.014031 -0.018707 0.192185 -0.082164 0.324981 2 C 0.008484 0.002981 -0.011838 -0.075110 0.000114 -0.064429 3 H -0.000250 -0.000653 -0.000081 -0.005111 0.000435 0.005461 4 H -0.000081 0.001165 0.006533 0.006315 -0.000066 0.005475 5 H -0.000653 -0.000718 0.001165 0.008446 0.000039 0.004805 6 C 0.350362 0.242615 0.345085 -0.075110 0.000114 -0.064429 7 H 0.600294 -0.031396 -0.030248 -0.005111 0.000435 0.005461 8 H -0.031396 0.748629 -0.032986 0.008446 0.000039 0.004805 9 H -0.030248 -0.032986 0.618824 0.006315 -0.000066 0.005475 10 C -0.005111 0.008446 0.006315 4.853671 0.837244 -0.042732 11 N 0.000435 0.000039 -0.000066 0.837244 6.835165 -0.002986 12 O 0.005461 0.004805 0.005475 -0.042732 -0.002986 8.584372 Mulliken charges: 1 1 C 0.288712 2 C -0.417133 3 H 0.123151 4 H 0.110528 5 H 0.071104 6 C -0.417133 7 H 0.123151 8 H 0.071104 9 H 0.110528 10 C 0.290551 11 N -0.588304 12 O -0.766261 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.288712 2 C -0.112349 6 C -0.112349 10 C 0.290551 11 N -0.588304 12 O -0.766261 Electronic spatial extent (au): = 590.8939 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2894 Y= -1.7589 Z= 0.0000 Tot= 4.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6970 YY= -54.3577 ZZ= -39.4143 XY= -3.5913 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5407 YY= -7.2014 ZZ= 7.7420 XY= -3.5913 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0998 YYY= -39.0787 ZZZ= 0.0000 XYY= 2.2709 XXY= 6.8430 XXZ= 0.0000 XZZ= -4.6701 YZZ= 1.5446 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.0305 YYYY= -508.4318 ZZZZ= -219.0609 XXXY= 4.4871 XXXZ= 0.0000 YYYX= 8.3422 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.8980 XXZZ= -71.4485 YYZZ= -106.1594 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4758 N-N= 2.122133781937D+02 E-N=-1.100767515619D+03 KE= 2.832186163939D+02 Symmetry A' KE= 2.348888681993D+02 Symmetry A" KE= 4.832974819455D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044597380 0.074827835 -0.031535110 2 6 0.003017212 -0.009793157 -0.008894948 3 1 0.002127987 0.001215676 0.001819605 4 1 -0.000474080 0.003632133 -0.001441245 5 1 -0.003268652 -0.006284925 0.010220765 6 6 0.009391975 -0.009793157 0.000120328 7 1 -0.001006211 0.001215676 -0.002612820 8 1 -0.010725781 -0.006284925 -0.000325207 9 1 0.001200792 0.003632133 0.000927382 10 6 0.004016849 -0.019116995 -0.002840341 11 7 -0.015766876 0.034206812 0.011148865 12 8 -0.033110595 -0.067457106 0.023412726 ------------------------------------------------------------------- Cartesian Forces: Max 0.074827835 RMS 0.022008434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078492042 RMS 0.013512625 Search for a local minimum. Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.04528 0.04528 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05897 0.07068 Eigenvalues --- 0.11890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18246 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 1.12405 RFO step: Lambda=-2.55201942D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05432189 RMS(Int)= 0.00420308 Iteration 2 RMS(Cart)= 0.00426664 RMS(Int)= 0.00039529 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00039519 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039519 ClnCor: largest displacement from symmetrization is 1.16D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00170 0.00000 0.00548 0.00679 2.91696 R2 2.91018 0.00170 0.00000 0.00548 0.00679 2.91696 R3 2.91018 -0.02063 0.00000 -0.06638 -0.06638 2.84379 R4 2.83459 -0.07849 0.00000 -0.22472 -0.22472 2.60987 R5 2.05980 0.00261 0.00000 0.00699 0.00699 2.06680 R6 2.05980 0.00271 0.00000 0.00725 0.00725 2.06705 R7 2.05980 0.01008 0.00000 0.02697 0.02697 2.08677 R8 2.05980 0.00261 0.00000 0.00699 0.00699 2.06680 R9 2.05980 0.01008 0.00000 0.02697 0.02697 2.08677 R10 2.05980 0.00271 0.00000 0.00725 0.00725 2.06705 R11 2.24046 -0.03908 0.00000 -0.03399 -0.03405 2.20641 A1 1.91063 0.00464 0.00000 0.02556 0.02464 1.93528 A2 1.91063 -0.00265 0.00000 -0.02272 -0.02198 1.88865 A3 1.91063 0.00107 0.00000 0.02132 0.02010 1.93073 A4 1.91063 -0.00265 0.00000 -0.02272 -0.02198 1.88865 A5 1.91063 0.00107 0.00000 0.02132 0.02010 1.93073 A6 1.91063 -0.00146 0.00000 -0.02276 -0.02247 1.88816 A7 1.91063 0.00009 0.00000 -0.00197 -0.00237 1.90826 A8 1.91063 -0.00605 0.00000 -0.03771 -0.03783 1.87280 A9 1.91063 0.01193 0.00000 0.07186 0.07156 1.98220 A10 1.91063 0.00016 0.00000 -0.01426 -0.01485 1.89578 A11 1.91063 -0.00412 0.00000 -0.01202 -0.01279 1.89784 A12 1.91063 -0.00201 0.00000 -0.00590 -0.00535 1.90528 A13 1.91063 0.00009 0.00000 -0.00197 -0.00237 1.90826 A14 1.91063 0.01193 0.00000 0.07186 0.07156 1.98220 A15 1.91063 -0.00605 0.00000 -0.03771 -0.03783 1.87280 A16 1.91063 -0.00412 0.00000 -0.01202 -0.01279 1.89784 A17 1.91063 0.00016 0.00000 -0.01426 -0.01485 1.89578 A18 1.91063 -0.00201 0.00000 -0.00590 -0.00535 1.90528 A19 3.14159 0.00087 0.00000 0.01236 0.00473 3.14632 A20 3.14159 0.00697 0.00000 0.09849 0.09881 3.24040 D1 3.14159 -0.00033 0.00000 -0.00281 -0.00202 3.13957 D2 -1.04720 -0.00378 0.00000 -0.04457 -0.04341 -1.09061 D3 1.04720 -0.00265 0.00000 -0.03089 -0.03059 1.01661 D4 1.04720 0.00171 0.00000 0.02327 0.02358 1.07078 D5 3.14159 -0.00175 0.00000 -0.01849 -0.01781 3.12378 D6 -1.04720 -0.00062 0.00000 -0.00481 -0.00499 -1.05219 D7 -1.04720 0.00447 0.00000 0.05201 0.05241 -0.99479 D8 1.04720 0.00102 0.00000 0.01025 0.01102 1.05821 D9 3.14159 0.00215 0.00000 0.02393 0.02384 -3.11775 D10 3.14159 0.00033 0.00000 0.00281 0.00202 -3.13957 D11 -1.04720 0.00265 0.00000 0.03089 0.03059 -1.01661 D12 1.04720 0.00378 0.00000 0.04457 0.04341 1.09061 D13 -1.04720 -0.00171 0.00000 -0.02327 -0.02358 -1.07078 D14 1.04720 0.00062 0.00000 0.00481 0.00499 1.05219 D15 -3.14159 0.00175 0.00000 0.01849 0.01781 -3.12378 D16 1.04720 -0.00447 0.00000 -0.05201 -0.05241 0.99479 D17 3.14159 -0.00215 0.00000 -0.02393 -0.02384 3.11775 D18 -1.04720 -0.00102 0.00000 -0.01025 -0.01102 -1.05821 Item Value Threshold Converged? Maximum Force 0.078492 0.000450 NO RMS Force 0.013513 0.000300 NO Maximum Displacement 0.217134 0.001800 NO RMS Displacement 0.056654 0.001200 NO Predicted change in Energy=-1.403096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005337 0.007387 0.003774 2 6 0 0.013880 -0.013200 1.547108 3 1 0 1.050168 -0.000129 1.896562 4 1 0 -0.482148 0.899092 1.890851 5 1 0 -0.496598 -0.889812 1.983434 6 6 0 -1.454001 -0.013200 -0.528789 7 1 0 -1.438040 -0.000129 -1.622296 8 1 0 -2.035532 -0.889812 -0.192947 9 1 0 -1.943428 0.899092 -0.175710 10 6 0 0.695559 -1.228636 -0.491834 11 7 0 1.299385 -2.132153 -0.918804 12 8 0 0.673872 1.109843 -0.476500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543591 0.000000 3 H 2.167209 1.093701 0.000000 4 H 2.140922 1.093838 1.776689 0.000000 5 H 2.228308 1.104273 1.786497 1.791356 0.000000 6 C 1.543591 2.542445 3.486167 2.762505 2.827779 7 H 2.167209 3.486167 4.309703 3.750271 3.831336 8 H 2.228308 2.827779 3.831336 3.155217 2.665511 9 H 2.140922 2.762505 3.750271 2.531011 3.155217 10 C 1.504871 2.469667 2.709136 3.404616 2.768211 11 N 2.670409 3.496170 3.540328 4.500719 3.632072 12 O 1.381085 2.406616 2.646707 2.642943 3.379333 6 7 8 9 10 6 C 0.000000 7 H 1.093701 0.000000 8 H 1.104273 1.786497 0.000000 9 H 1.093838 1.776689 1.791356 0.000000 10 C 2.469667 2.709136 2.768211 3.404616 0.000000 11 N 3.496170 3.540328 3.632072 4.500719 1.167584 12 O 2.406616 2.646707 3.379333 2.642943 2.338629 11 12 11 N 0.000000 12 O 3.331282 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330084 0.058099 0.000000 2 6 0 -0.793957 -0.684525 1.271222 3 1 0 -0.450749 -0.139007 2.154852 4 1 0 -1.887776 -0.687315 1.265505 5 1 0 -0.429106 -1.724965 1.332756 6 6 0 -0.793957 -0.684525 -1.271222 7 1 0 -0.450749 -0.139007 -2.154852 8 1 0 -0.429106 -1.724965 -1.332756 9 1 0 -1.887776 -0.687315 -1.265505 10 6 0 1.174310 0.095973 0.000000 11 7 0 2.335577 0.217261 0.000000 12 8 0 -0.793957 1.358952 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9331647 2.8823289 2.7647203 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4591461130 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 1.76D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722067 0.000000 0.000000 0.691823 Ang= 87.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.991213315 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024767768 0.043489602 -0.017513456 2 6 -0.004864635 -0.008151733 0.003848013 3 1 0.000640411 0.000829796 -0.000443913 4 1 -0.000146388 0.001734215 0.000820087 5 1 -0.000087740 0.000294736 0.002377493 6 6 -0.005249486 -0.008151733 0.003303751 7 1 0.000631996 0.000829796 -0.000455814 8 1 -0.002270769 0.000294736 -0.000709776 9 1 -0.000821982 0.001734215 -0.000135346 10 6 -0.000766005 -0.009374302 0.000541647 11 7 0.001717015 -0.000032291 -0.001214113 12 8 -0.013550184 -0.023497036 0.009581427 ------------------------------------------------------------------- Cartesian Forces: Max 0.043489602 RMS 0.010492783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028753010 RMS 0.004811885 Search for a local minimum. Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-02 DEPred=-1.40D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4272D-01 Trust test= 1.23D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.04502 0.04537 0.05276 Eigenvalues --- 0.05290 0.05411 0.05867 0.05906 0.07226 Eigenvalues --- 0.12318 0.15200 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16194 0.18603 0.21672 0.25559 Eigenvalues --- 0.28519 0.28653 0.32891 0.34796 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35638 1.15260 RFO step: Lambda=-3.52537926D-03 EMin= 2.36824093D-03 Quartic linear search produced a step of 0.28645. Iteration 1 RMS(Cart)= 0.01823297 RMS(Int)= 0.00064804 Iteration 2 RMS(Cart)= 0.00089281 RMS(Int)= 0.00031470 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00031470 ClnCor: largest displacement from symmetrization is 1.03D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91696 0.00663 0.00194 0.02831 0.02895 2.94591 R2 2.91696 0.00661 0.00194 0.02826 0.02895 2.94591 R3 2.84379 0.00836 -0.01902 0.05243 0.03341 2.87721 R4 2.60987 -0.02875 -0.06437 -0.06372 -0.12809 2.48178 R5 2.06680 0.00050 0.00200 0.00036 0.00236 2.06915 R6 2.06705 0.00177 0.00208 0.00493 0.00700 2.07406 R7 2.08677 0.00074 0.00773 -0.00301 0.00471 2.09149 R8 2.06680 0.00048 0.00200 0.00025 0.00236 2.06915 R9 2.08677 0.00074 0.00773 -0.00301 0.00471 2.09149 R10 2.06705 0.00177 0.00208 0.00493 0.00700 2.07406 R11 2.20641 0.00136 -0.00975 0.00692 -0.00286 2.20355 A1 1.93528 -0.00605 0.00706 -0.04966 -0.04307 1.89221 A2 1.88865 0.00003 -0.00630 -0.01135 -0.01883 1.86982 A3 1.93073 0.00296 0.00576 0.01981 0.02593 1.95666 A4 1.88865 0.00012 -0.00630 -0.01060 -0.01883 1.86982 A5 1.93073 0.00295 0.00576 0.01986 0.02593 1.95666 A6 1.88816 -0.00001 -0.00644 0.03264 0.02647 1.91463 A7 1.90826 -0.00175 -0.00068 -0.01517 -0.01635 1.89191 A8 1.87280 -0.00020 -0.01084 0.01026 -0.00056 1.87224 A9 1.98220 0.00382 0.02050 0.01012 0.03073 2.01293 A10 1.89578 -0.00023 -0.00425 -0.00092 -0.00543 1.89035 A11 1.89784 -0.00057 -0.00366 -0.00091 -0.00470 1.89315 A12 1.90528 -0.00121 -0.00153 -0.00366 -0.00520 1.90008 A13 1.90826 -0.00175 -0.00068 -0.01517 -0.01635 1.89191 A14 1.98220 0.00383 0.02050 0.01020 0.03073 2.01293 A15 1.87280 -0.00020 -0.01084 0.01018 -0.00056 1.87224 A16 1.89784 -0.00056 -0.00366 -0.00075 -0.00470 1.89315 A17 1.89578 -0.00023 -0.00425 -0.00109 -0.00543 1.89035 A18 1.90528 -0.00121 -0.00153 -0.00367 -0.00520 1.90008 A19 3.14632 0.00011 0.00136 -0.00366 0.00344 3.14976 A20 3.24040 0.00281 0.02830 0.00472 0.03276 3.27316 D1 3.13957 -0.00106 -0.00058 -0.03330 -0.03433 3.10525 D2 -1.09061 -0.00238 -0.01244 -0.03677 -0.04963 -1.14024 D3 1.01661 -0.00166 -0.00876 -0.02797 -0.03704 0.97956 D4 1.07078 0.00229 0.00676 0.01547 0.02190 1.09268 D5 3.12378 0.00097 -0.00510 0.01200 0.00659 3.13038 D6 -1.05219 0.00169 -0.00143 0.02081 0.01919 -1.03300 D7 -0.99479 0.00056 0.01501 -0.02871 -0.01384 -1.00863 D8 1.05821 -0.00075 0.00316 -0.03218 -0.02915 1.02907 D9 -3.11775 -0.00003 0.00683 -0.02338 -0.01656 -3.13431 D10 -3.13957 0.00107 0.00058 0.03192 0.03433 -3.10525 D11 -1.01661 0.00168 0.00876 0.02685 0.03704 -0.97956 D12 1.09061 0.00240 0.01244 0.03564 0.04963 1.14024 D13 -1.07078 -0.00233 -0.00676 -0.01730 -0.02190 -1.09268 D14 1.05219 -0.00173 0.00143 -0.02237 -0.01919 1.03300 D15 -3.12378 -0.00101 0.00510 -0.01358 -0.00659 -3.13038 D16 0.99479 -0.00056 -0.01501 0.02736 0.01384 1.00863 D17 3.11775 0.00004 -0.00683 0.02230 0.01656 3.13431 D18 -1.05821 0.00076 -0.00316 0.03109 0.02915 -1.02907 Item Value Threshold Converged? Maximum Force 0.028753 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.057073 0.001800 NO RMS Displacement 0.018322 0.001200 NO Predicted change in Energy=-3.377221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020748 0.037589 -0.014671 2 6 0 0.007606 -0.014561 1.543310 3 1 0 1.043579 -0.015641 1.897814 4 1 0 -0.476558 0.905090 1.896058 5 1 0 -0.514544 -0.885451 1.983584 6 6 0 -1.452511 -0.014561 -0.521607 7 1 0 -1.441416 -0.015641 -1.616500 8 1 0 -2.041656 -0.885451 -0.176078 9 1 0 -1.946473 0.905090 -0.182716 10 6 0 0.707320 -1.231698 -0.500151 11 7 0 1.313569 -2.130814 -0.928834 12 8 0 0.662724 1.089521 -0.468616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558909 0.000000 3 H 2.169473 1.094950 0.000000 4 H 2.156561 1.097544 1.777235 0.000000 5 H 2.265295 1.106766 1.786525 1.793081 0.000000 6 C 1.558909 2.528997 3.476214 2.764660 2.813221 7 H 2.169473 3.476214 4.304138 3.757228 3.817888 8 H 2.265295 2.813221 3.817888 3.154253 2.645034 9 H 2.156561 2.764660 3.757228 2.545968 3.154253 10 C 1.522552 2.479265 2.709631 3.421878 2.789584 11 N 2.684968 3.506503 3.540732 4.516777 3.657199 12 O 1.313301 2.386634 2.639399 2.631285 3.361512 6 7 8 9 10 6 C 0.000000 7 H 1.094950 0.000000 8 H 1.106766 1.786525 0.000000 9 H 1.097544 1.777235 1.793081 0.000000 10 C 2.479265 2.709631 2.789584 3.421878 0.000000 11 N 3.506503 3.540732 3.657199 4.516777 1.166068 12 O 2.386634 2.639399 3.361512 2.631285 2.321862 11 12 11 N 0.000000 12 O 3.317523 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341197 0.095895 0.000000 2 6 0 -0.793985 -0.695448 1.264498 3 1 0 -0.443331 -0.158629 2.152069 4 1 0 -1.891496 -0.695837 1.272984 5 1 0 -0.435262 -1.740859 1.322517 6 6 0 -0.793985 -0.695448 -1.264498 7 1 0 -0.443331 -0.158629 -2.152069 8 1 0 -0.435262 -1.740859 -1.322517 9 1 0 -1.891496 -0.695837 -1.272984 10 6 0 1.181304 0.108315 0.000000 11 7 0 2.339891 0.240196 0.000000 12 8 0 -0.793985 1.328674 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9967832 2.8816776 2.7580187 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1270185687 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 1.82D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003753 Ang= -0.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.994320051 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002077002 0.011536516 0.001468662 2 6 -0.001594887 -0.006609363 0.006288397 3 1 0.000452286 0.000968006 0.000873450 4 1 0.000503040 0.000140808 -0.000405180 5 1 0.000674923 0.001185242 -0.000701809 6 6 -0.006460387 -0.006609363 -0.000592459 7 1 -0.000672735 0.000968006 -0.000717570 8 1 0.000886646 0.001185242 -0.000402387 9 1 0.000549687 0.000140808 -0.000339210 10 6 -0.002118028 -0.009829662 0.001497672 11 7 0.003423806 -0.002594046 -0.002420996 12 8 0.006432651 0.009517807 -0.004548571 ------------------------------------------------------------------- Cartesian Forces: Max 0.011536516 RMS 0.004085254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012339724 RMS 0.003011534 Search for a local minimum. Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.11D-03 DEPred=-3.38D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1540D-01 Trust test= 9.20D-01 RLast= 2.05D-01 DXMaxT set to 6.15D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.04319 0.04526 0.05098 Eigenvalues --- 0.05099 0.05166 0.05958 0.05963 0.06917 Eigenvalues --- 0.11626 0.15843 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16192 0.18114 0.23178 0.25459 Eigenvalues --- 0.28519 0.28773 0.34741 0.34793 0.34813 Eigenvalues --- 0.34813 0.34813 0.34920 0.51257 1.16301 RFO step: Lambda=-1.78421504D-03 EMin= 2.36824092D-03 Quartic linear search produced a step of -0.00696. Iteration 1 RMS(Cart)= 0.01675108 RMS(Int)= 0.00047279 Iteration 2 RMS(Cart)= 0.00064976 RMS(Int)= 0.00019947 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019947 ClnCor: largest displacement from symmetrization is 3.43D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94591 0.00621 -0.00020 0.02413 0.02395 2.96986 R2 2.94591 0.00619 -0.00020 0.02408 0.02395 2.96986 R3 2.87721 0.01120 -0.00023 0.03477 0.03453 2.91174 R4 2.48178 0.01234 0.00089 -0.00109 -0.00020 2.48158 R5 2.06915 0.00075 -0.00002 0.00285 0.00283 2.07199 R6 2.07406 -0.00023 -0.00005 0.00093 0.00088 2.07494 R7 2.09149 -0.00153 -0.00003 -0.00117 -0.00120 2.09028 R8 2.06915 0.00071 -0.00002 0.00275 0.00283 2.07199 R9 2.09149 -0.00153 -0.00003 -0.00117 -0.00120 2.09028 R10 2.07406 -0.00023 -0.00005 0.00093 0.00088 2.07494 R11 2.20355 0.00467 0.00002 0.00078 0.00080 2.20435 A1 1.89221 -0.00069 0.00030 -0.00957 -0.00991 1.88230 A2 1.86982 -0.00189 0.00013 -0.03085 -0.03086 1.83896 A3 1.95666 0.00130 -0.00018 0.02471 0.02432 1.98099 A4 1.86982 -0.00178 0.00013 -0.03016 -0.03086 1.83896 A5 1.95666 0.00129 -0.00018 0.02476 0.02432 1.98099 A6 1.91463 0.00148 -0.00018 0.01595 0.01627 1.93090 A7 1.89191 0.00104 0.00011 0.00421 0.00427 1.89618 A8 1.87224 -0.00077 0.00000 -0.01020 -0.01019 1.86205 A9 2.01293 -0.00005 -0.00021 0.01206 0.01181 2.02474 A10 1.89035 -0.00057 0.00004 -0.00971 -0.00969 1.88066 A11 1.89315 -0.00009 0.00003 0.00203 0.00196 1.89511 A12 1.90008 0.00041 0.00004 0.00017 0.00024 1.90033 A13 1.89191 0.00103 0.00011 0.00420 0.00427 1.89618 A14 2.01293 -0.00004 -0.00021 0.01214 0.01181 2.02474 A15 1.87224 -0.00078 0.00000 -0.01028 -0.01019 1.86205 A16 1.89315 -0.00008 0.00003 0.00219 0.00196 1.89511 A17 1.89035 -0.00058 0.00004 -0.00987 -0.00969 1.88066 A18 1.90008 0.00041 0.00004 0.00016 0.00024 1.90033 A19 3.14976 0.00013 -0.00002 0.00492 0.00276 3.15252 A20 3.27316 0.00276 -0.00023 0.06989 0.06974 3.34290 D1 3.10525 -0.00132 0.00024 -0.00419 -0.00348 3.10177 D2 -1.14024 -0.00187 0.00035 -0.01881 -0.01800 -1.15824 D3 0.97956 -0.00196 0.00026 -0.01830 -0.01763 0.96194 D4 1.09268 0.00207 -0.00015 0.05160 0.05157 1.14425 D5 3.13038 0.00152 -0.00005 0.03698 0.03705 -3.11576 D6 -1.03300 0.00144 -0.00013 0.03749 0.03742 -0.99558 D7 -1.00863 0.00071 0.00010 0.03732 0.03759 -0.97103 D8 1.02907 0.00016 0.00020 0.02270 0.02307 1.05214 D9 -3.13431 0.00007 0.00012 0.02321 0.02345 -3.11087 D10 -3.10525 0.00133 -0.00024 0.00239 0.00348 -3.10177 D11 -0.97956 0.00198 -0.00026 0.01676 0.01763 -0.96194 D12 1.14024 0.00190 -0.00035 0.01725 0.01800 1.15824 D13 -1.09268 -0.00213 0.00015 -0.05385 -0.05157 -1.14425 D14 1.03300 -0.00148 0.00013 -0.03948 -0.03742 0.99558 D15 -3.13038 -0.00157 0.00005 -0.03899 -0.03705 3.11576 D16 1.00863 -0.00071 -0.00010 -0.03909 -0.03759 0.97103 D17 3.13431 -0.00006 -0.00012 -0.02473 -0.02345 3.11087 D18 -1.02907 -0.00014 -0.00020 -0.02423 -0.02307 -1.05214 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.045328 0.001800 NO RMS Displacement 0.016584 0.001200 NO Predicted change in Energy=-9.054613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030143 0.061576 -0.021314 2 6 0 0.010609 -0.017016 1.548178 3 1 0 1.044634 -0.004505 1.912644 4 1 0 -0.480778 0.898315 1.903613 5 1 0 -0.506025 -0.892820 1.983590 6 6 0 -1.456100 -0.017016 -0.526062 7 1 0 -1.455047 -0.004505 -1.622438 8 1 0 -2.038822 -0.892820 -0.184112 9 1 0 -1.955003 0.898315 -0.181255 10 6 0 0.689594 -1.250609 -0.487617 11 7 0 1.312194 -2.133363 -0.927862 12 8 0 0.686646 1.099837 -0.485532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571581 0.000000 3 H 2.184892 1.096448 0.000000 4 H 2.160213 1.098010 1.772583 0.000000 5 H 2.284291 1.106131 1.788485 1.793097 0.000000 6 C 1.571581 2.540415 3.493009 2.773518 2.822769 7 H 2.184892 3.493009 4.329574 3.767933 3.833169 8 H 2.284291 2.822769 3.833169 3.161370 2.654882 9 H 2.160213 2.773518 3.767933 2.553432 3.161370 10 C 1.540826 2.475326 2.727651 3.421349 2.768462 11 N 2.698748 3.507681 3.559789 4.519189 3.649852 12 O 1.313195 2.416685 2.664390 2.666740 3.389647 6 7 8 9 10 6 C 0.000000 7 H 1.096448 0.000000 8 H 1.106131 1.788485 0.000000 9 H 1.098010 1.772583 1.793097 0.000000 10 C 2.475326 2.727651 2.768462 3.421349 0.000000 11 N 3.507681 3.559789 3.649852 4.519189 1.166490 12 O 2.416685 2.664390 3.389647 2.666740 2.350449 11 12 11 N 0.000000 12 O 3.322732 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355916 0.114346 0.000000 2 6 0 -0.790841 -0.702526 1.270207 3 1 0 -0.457017 -0.163556 2.164787 4 1 0 -1.888767 -0.714437 1.276716 5 1 0 -0.421240 -1.743508 1.327441 6 6 0 -0.790841 -0.702526 -1.270207 7 1 0 -0.457017 -0.163556 -2.164787 8 1 0 -0.421240 -1.743508 -1.327441 9 1 0 -1.888767 -0.714437 -1.276716 10 6 0 1.184519 0.079627 0.000000 11 7 0 2.339892 0.240295 0.000000 12 8 0 -0.790841 1.353426 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9009359 2.8597298 2.7523880 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1253608826 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 1.98D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001069 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.995282671 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002575058 0.003006368 0.001820841 2 6 -0.000358226 -0.000029619 0.002674799 3 1 -0.000103178 0.000195698 -0.000113572 4 1 0.000026643 0.000081862 0.000694445 5 1 0.000615058 0.001233669 -0.002345823 6 6 -0.002641233 -0.000029619 -0.000553861 7 1 0.000072684 0.000195698 0.000135134 8 1 0.002416682 0.001233669 0.000202059 9 1 -0.000645848 0.000081862 -0.000256601 10 6 0.001907067 -0.003667514 -0.001348500 11 7 0.001719679 -0.003925383 -0.001215996 12 8 -0.000434270 0.001623307 0.000307076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925383 RMS 0.001591034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008838538 RMS 0.001663781 Search for a local minimum. Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.63D-04 DEPred=-9.05D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.0350D+00 5.0691D-01 Trust test= 1.06D+00 RLast= 1.69D-01 DXMaxT set to 6.15D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00242 0.04489 0.04556 0.04841 Eigenvalues --- 0.05001 0.05057 0.05940 0.05994 0.06808 Eigenvalues --- 0.11456 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16182 0.17161 0.18100 0.21103 0.25604 Eigenvalues --- 0.28519 0.30885 0.34764 0.34800 0.34813 Eigenvalues --- 0.34813 0.34813 0.36076 0.44057 1.15803 RFO step: Lambda=-5.14478558D-04 EMin= 2.36795182D-03 Quartic linear search produced a step of 0.09287. Iteration 1 RMS(Cart)= 0.01540700 RMS(Int)= 0.00016171 Iteration 2 RMS(Cart)= 0.00018585 RMS(Int)= 0.00004526 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004526 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96986 0.00082 0.00222 0.00814 0.01112 2.98098 R2 2.96986 0.00083 0.00222 0.00821 0.01112 2.98098 R3 2.91174 0.00884 0.00321 0.03574 0.03895 2.95069 R4 2.48158 0.00096 -0.00002 -0.01332 -0.01334 2.46824 R5 2.07199 -0.00017 0.00026 0.00043 0.00070 2.07268 R6 2.07494 0.00028 0.00008 0.00162 0.00170 2.07664 R7 2.09028 -0.00219 -0.00011 -0.00516 -0.00527 2.08501 R8 2.07199 -0.00013 0.00026 0.00055 0.00070 2.07268 R9 2.09028 -0.00219 -0.00011 -0.00516 -0.00527 2.08501 R10 2.07494 0.00028 0.00008 0.00162 0.00170 2.07664 R11 2.20435 0.00435 0.00007 0.00228 0.00235 2.20670 A1 1.88230 0.00007 -0.00092 -0.00521 -0.00633 1.87597 A2 1.83896 -0.00011 -0.00287 -0.00713 -0.01057 1.82839 A3 1.98099 -0.00030 0.00226 0.00281 0.00507 1.98605 A4 1.83896 -0.00021 -0.00287 -0.00801 -0.01057 1.82839 A5 1.98099 -0.00028 0.00226 0.00275 0.00507 1.98605 A6 1.93090 0.00083 0.00151 0.01308 0.01468 1.94559 A7 1.89618 0.00026 0.00040 0.00180 0.00237 1.89855 A8 1.86205 0.00139 -0.00095 0.00645 0.00543 1.86748 A9 2.02474 -0.00261 0.00110 -0.01141 -0.01041 2.01433 A10 1.88066 -0.00040 -0.00090 -0.00227 -0.00318 1.87748 A11 1.89511 0.00101 0.00018 0.00385 0.00402 1.89913 A12 1.90033 0.00044 0.00002 0.00199 0.00203 1.90235 A13 1.89618 0.00026 0.00040 0.00183 0.00237 1.89855 A14 2.02474 -0.00261 0.00110 -0.01152 -0.01041 2.01433 A15 1.86205 0.00140 -0.00095 0.00655 0.00543 1.86748 A16 1.89511 0.00100 0.00018 0.00363 0.00402 1.89913 A17 1.88066 -0.00039 -0.00090 -0.00206 -0.00318 1.87748 A18 1.90033 0.00044 0.00002 0.00200 0.00203 1.90235 A19 3.15252 -0.00001 0.00026 0.00194 0.00055 3.15306 A20 3.34290 -0.00171 0.00648 -0.02055 -0.01408 3.32882 D1 3.10177 -0.00013 -0.00032 0.00227 0.00200 3.10377 D2 -1.15824 0.00026 -0.00167 0.00387 0.00231 -1.15593 D3 0.96194 0.00019 -0.00164 0.00389 0.00223 0.96417 D4 1.14425 0.00013 0.00479 0.01686 0.02132 1.16557 D5 -3.11576 0.00051 0.00344 0.01846 0.02163 -3.09413 D6 -0.99558 0.00044 0.00348 0.01848 0.02154 -0.97403 D7 -0.97103 -0.00065 0.00349 0.00384 0.00735 -0.96368 D8 1.05214 -0.00027 0.00214 0.00544 0.00766 1.05980 D9 -3.11087 -0.00034 0.00218 0.00546 0.00758 -3.10329 D10 -3.10177 0.00012 0.00032 0.00103 -0.00200 -3.10377 D11 -0.96194 -0.00021 0.00164 -0.00092 -0.00223 -0.96417 D12 1.15824 -0.00028 0.00167 -0.00088 -0.00231 1.15593 D13 -1.14425 -0.00006 -0.00479 -0.01297 -0.02132 -1.16557 D14 0.99558 -0.00039 -0.00348 -0.01492 -0.02154 0.97403 D15 3.11576 -0.00047 -0.00344 -0.01488 -0.02163 3.09413 D16 0.97103 0.00066 -0.00349 -0.00058 -0.00735 0.96368 D17 3.11087 0.00033 -0.00218 -0.00252 -0.00758 3.10329 D18 -1.05214 0.00025 -0.00214 -0.00249 -0.00766 -1.05980 Item Value Threshold Converged? Maximum Force 0.008839 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.054095 0.001800 NO RMS Displacement 0.015835 0.001200 NO Predicted change in Energy=-2.649134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036205 0.076544 -0.025601 2 6 0 0.012378 -0.012898 1.549146 3 1 0 1.044505 0.008218 1.919657 4 1 0 -0.489996 0.893462 1.914844 5 1 0 -0.497027 -0.898663 1.965424 6 6 0 -1.456423 -0.012898 -0.528052 7 1 0 -1.461701 0.008218 -1.624654 8 1 0 -2.018695 -0.898663 -0.186540 9 1 0 -1.968665 0.893462 -0.176309 10 6 0 0.693149 -1.261635 -0.490130 11 7 0 1.300309 -2.161989 -0.919457 12 8 0 0.685562 1.112638 -0.484765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577465 0.000000 3 H 2.192114 1.096817 0.000000 4 H 2.170154 1.098911 1.771545 0.000000 5 H 2.280251 1.103340 1.789091 1.792852 0.000000 6 C 1.577465 2.544038 3.499480 2.779067 2.814684 7 H 2.192114 3.499480 4.340876 3.775701 3.826446 8 H 2.280251 2.814684 3.826446 3.156652 2.635607 9 H 2.170154 2.779067 3.775701 2.561129 3.156652 10 C 1.561437 2.486250 2.746461 3.439212 2.752819 11 N 2.721758 3.517294 3.582709 4.535883 3.626148 12 O 1.306135 2.420084 2.670174 2.681064 3.383382 6 7 8 9 10 6 C 0.000000 7 H 1.096817 0.000000 8 H 1.103340 1.789091 0.000000 9 H 1.098911 1.771545 1.792852 0.000000 10 C 2.486250 2.746461 2.752819 3.439212 0.000000 11 N 3.517294 3.582709 3.626148 4.535883 1.167734 12 O 2.420084 2.670174 3.383382 2.681064 2.374291 11 12 11 N 0.000000 12 O 3.360067 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363916 0.131059 0.000000 2 6 0 -0.796696 -0.695418 1.272019 3 1 0 -0.470613 -0.157345 2.170438 4 1 0 -1.895295 -0.720178 1.280565 5 1 0 -0.413786 -1.729170 1.317804 6 6 0 -0.796696 -0.695418 -1.272019 7 1 0 -0.470613 -0.157345 -2.170438 8 1 0 -0.413786 -1.729170 -1.317804 9 1 0 -1.895295 -0.720178 -1.280565 10 6 0 1.196449 0.073204 0.000000 11 7 0 2.356874 0.203649 0.000000 12 8 0 -0.796696 1.363410 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8827054 2.8296458 2.7263946 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4878319300 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.03D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004195 Ang= 0.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.995627445 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004418347 0.000009044 0.003124243 2 6 0.000408829 0.000913882 0.000223388 3 1 -0.000214269 -0.000207852 -0.000389668 4 1 -0.000027969 -0.000343655 0.000049044 5 1 0.000174058 0.000345631 -0.001132179 6 6 -0.000074336 0.000913882 -0.000459911 7 1 0.000295959 -0.000207852 0.000331905 8 1 0.001125448 0.000345631 0.000213289 9 1 -0.000055562 -0.000343655 0.000010022 10 6 0.001208439 -0.002561812 -0.000854495 11 7 0.000508833 -0.001144260 -0.000359799 12 8 0.001068918 0.002281016 -0.000755839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418347 RMS 0.001205806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004273975 RMS 0.000887171 Search for a local minimum. Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-04 DEPred=-2.65D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.0350D+00 2.3677D-01 Trust test= 1.30D+00 RLast= 7.89D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00246 0.04168 0.04528 0.04817 Eigenvalues --- 0.05054 0.05155 0.05970 0.06179 0.06776 Eigenvalues --- 0.11329 0.15759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16161 0.16675 0.18027 0.19168 0.25593 Eigenvalues --- 0.28519 0.29938 0.34752 0.34813 0.34813 Eigenvalues --- 0.34813 0.34823 0.35126 0.43039 1.15217 RFO step: Lambda=-1.25321137D-04 EMin= 2.36816942D-03 Quartic linear search produced a step of 0.52389. Iteration 1 RMS(Cart)= 0.01284191 RMS(Int)= 0.00010124 Iteration 2 RMS(Cart)= 0.00010707 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002286 ClnCor: largest displacement from symmetrization is 7.23D-04 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98098 -0.00130 0.00583 -0.00762 -0.00177 2.97920 R2 2.98098 -0.00129 0.00583 -0.00763 -0.00177 2.97920 R3 2.95069 0.00427 0.02041 0.00929 0.02970 2.98038 R4 2.46824 0.00261 -0.00699 0.00895 0.00196 2.47019 R5 2.07268 -0.00035 0.00037 -0.00122 -0.00086 2.07183 R6 2.07664 -0.00025 0.00089 -0.00129 -0.00040 2.07624 R7 2.08501 -0.00079 -0.00276 -0.00076 -0.00352 2.08149 R8 2.07268 -0.00034 0.00037 -0.00123 -0.00086 2.07183 R9 2.08501 -0.00079 -0.00276 -0.00076 -0.00352 2.08149 R10 2.07664 -0.00025 0.00089 -0.00129 -0.00040 2.07624 R11 2.20670 0.00128 0.00123 0.00013 0.00136 2.20806 A1 1.87597 0.00053 -0.00331 0.00418 0.00080 1.87677 A2 1.82839 -0.00020 -0.00554 -0.00266 -0.00820 1.82019 A3 1.98605 -0.00021 0.00265 0.00084 0.00347 1.98953 A4 1.82839 -0.00022 -0.00554 -0.00258 -0.00820 1.82019 A5 1.98605 -0.00021 0.00265 0.00085 0.00347 1.98953 A6 1.94559 0.00032 0.00769 -0.00105 0.00668 1.95227 A7 1.89855 -0.00016 0.00124 -0.00190 -0.00068 1.89787 A8 1.86748 0.00056 0.00284 0.00252 0.00537 1.87285 A9 2.01433 -0.00139 -0.00545 -0.00701 -0.01248 2.00185 A10 1.87748 0.00016 -0.00167 0.00486 0.00318 1.88066 A11 1.89913 0.00061 0.00211 0.00102 0.00310 1.90223 A12 1.90235 0.00031 0.00106 0.00134 0.00242 1.90477 A13 1.89855 -0.00015 0.00124 -0.00190 -0.00068 1.89787 A14 2.01433 -0.00140 -0.00545 -0.00701 -0.01248 2.00185 A15 1.86748 0.00056 0.00284 0.00251 0.00537 1.87285 A16 1.89913 0.00060 0.00211 0.00104 0.00310 1.90223 A17 1.87748 0.00016 -0.00167 0.00484 0.00318 1.88066 A18 1.90235 0.00031 0.00106 0.00133 0.00242 1.90477 A19 3.15306 -0.00001 0.00029 -0.00003 -0.00016 3.15290 A20 3.32882 -0.00045 -0.00738 0.00235 -0.00501 3.32381 D1 3.10377 -0.00028 0.00105 -0.00088 0.00026 3.10403 D2 -1.15593 0.00012 0.00121 0.00518 0.00649 -1.14944 D3 0.96417 0.00003 0.00117 0.00422 0.00546 0.96962 D4 1.16557 -0.00016 0.01117 0.00150 0.01270 1.17827 D5 -3.09413 0.00024 0.01133 0.00756 0.01893 -3.07520 D6 -0.97403 0.00015 0.01129 0.00659 0.01790 -0.95614 D7 -0.96368 -0.00030 0.00385 0.00413 0.00800 -0.95568 D8 1.05980 0.00011 0.00401 0.01019 0.01424 1.07404 D9 -3.10329 0.00002 0.00397 0.00923 0.01320 -3.09009 D10 -3.10377 0.00028 -0.00105 0.00054 -0.00026 -3.10403 D11 -0.96417 -0.00004 -0.00117 -0.00453 -0.00546 -0.96962 D12 1.15593 -0.00012 -0.00121 -0.00550 -0.00649 1.14944 D13 -1.16557 0.00018 -0.01117 -0.00190 -0.01270 -1.17827 D14 0.97403 -0.00014 -0.01129 -0.00697 -0.01790 0.95614 D15 3.09413 -0.00023 -0.01133 -0.00793 -0.01893 3.07520 D16 0.96368 0.00030 -0.00385 -0.00447 -0.00800 0.95568 D17 3.10329 -0.00002 -0.00397 -0.00954 -0.01320 3.09009 D18 -1.05980 -0.00011 -0.00401 -0.01051 -0.01424 -1.07404 Item Value Threshold Converged? Maximum Force 0.004274 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.036830 0.001800 NO RMS Displacement 0.012817 0.001200 NO Predicted change in Energy=-9.735917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035844 0.087050 -0.025345 2 6 0 0.013136 -0.008140 1.548141 3 1 0 1.045099 0.017289 1.917490 4 1 0 -0.498891 0.888979 1.922495 5 1 0 -0.488649 -0.903515 1.947847 6 6 0 -1.455223 -0.008140 -0.528431 7 1 0 -1.459461 0.017289 -1.624492 8 1 0 -1.999331 -0.903515 -0.188580 9 1 0 -1.978843 0.888979 -0.170473 10 6 0 0.690264 -1.271260 -0.488090 11 7 0 1.288479 -2.181478 -0.911092 12 8 0 0.687048 1.122712 -0.485816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576526 0.000000 3 H 2.190450 1.096363 0.000000 4 H 2.173273 1.098697 1.773068 0.000000 5 H 2.269317 1.101476 1.789185 1.792703 0.000000 6 C 1.576526 2.543271 3.497826 2.779647 2.804981 7 H 2.190450 3.497826 4.338024 3.776725 3.814703 8 H 2.269317 2.804981 3.814703 3.149761 2.616579 9 H 2.173273 2.779647 3.776725 2.563352 3.149761 10 C 1.577152 2.490023 2.751924 3.448427 2.731092 11 N 2.738588 3.521041 3.590918 4.544405 3.600682 12 O 1.307171 2.422801 2.669464 2.694633 3.377954 6 7 8 9 10 6 C 0.000000 7 H 1.096363 0.000000 8 H 1.101476 1.789185 0.000000 9 H 1.098697 1.773068 1.792703 0.000000 10 C 2.490023 2.751924 2.731092 3.448427 0.000000 11 N 3.521041 3.590918 3.600682 4.544405 1.168455 12 O 2.422801 2.669464 3.377954 2.694633 2.393976 11 12 11 N 0.000000 12 O 3.385300 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371568 0.138631 0.000000 2 6 0 -0.800289 -0.688761 1.271636 3 1 0 -0.476446 -0.148526 2.169012 4 1 0 -1.898269 -0.727168 1.281676 5 1 0 -0.402745 -1.715340 1.308289 6 6 0 -0.800289 -0.688761 -1.271636 7 1 0 -0.476446 -0.148526 -2.169012 8 1 0 -0.402745 -1.715340 -1.308289 9 1 0 -1.898269 -0.727168 -1.281676 10 6 0 1.203818 0.064041 0.000000 11 7 0 2.366742 0.177601 0.000000 12 8 0 -0.800289 1.373496 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8758348 2.8108884 2.7134399 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1313329691 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.06D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003098 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.995747030 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001986110 0.001254286 0.001404392 2 6 0.000647938 0.000823634 -0.001174075 3 1 -0.000131056 -0.000191417 -0.000115876 4 1 -0.000007156 -0.000188954 0.000007833 5 1 -0.000148694 -0.000159420 0.000020040 6 6 0.001322908 0.000823634 -0.000219524 7 1 0.000065563 -0.000191417 0.000162186 8 1 -0.000068458 -0.000159420 0.000133510 9 1 -0.000009771 -0.000188954 0.000004136 10 6 0.000912065 -0.001202963 -0.000644927 11 7 -0.000144607 0.000271501 0.000102252 12 8 -0.000452623 -0.000890508 0.000320052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986110 RMS 0.000679987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284165 RMS 0.000387157 Search for a local minimum. Step number 6 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.20D-04 DEPred=-9.74D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 1.0350D+00 1.9617D-01 Trust test= 1.23D+00 RLast= 6.54D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00245 0.03717 0.04527 0.04849 Eigenvalues --- 0.05138 0.05209 0.05954 0.06014 0.06982 Eigenvalues --- 0.11325 0.14330 0.16000 0.16000 0.16000 Eigenvalues --- 0.16231 0.16431 0.17718 0.18063 0.25000 Eigenvalues --- 0.27383 0.28519 0.34770 0.34812 0.34813 Eigenvalues --- 0.34813 0.34820 0.35675 0.49456 1.17132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.52802699D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18692 -0.18692 Iteration 1 RMS(Cart)= 0.00721522 RMS(Int)= 0.00003592 Iteration 2 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 ClnCor: largest displacement from symmetrization is 8.65D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97920 -0.00128 -0.00033 -0.00327 -0.00369 2.97552 R2 2.97920 -0.00128 -0.00033 -0.00328 -0.00369 2.97552 R3 2.98038 0.00128 0.00555 0.00651 0.01206 2.99244 R4 2.47019 -0.00104 0.00037 -0.00290 -0.00253 2.46767 R5 2.07183 -0.00017 -0.00016 -0.00031 -0.00047 2.07136 R6 2.07624 -0.00015 -0.00008 -0.00038 -0.00045 2.07578 R7 2.08149 0.00020 -0.00066 0.00048 -0.00018 2.08131 R8 2.07183 -0.00017 -0.00016 -0.00032 -0.00047 2.07136 R9 2.08149 0.00020 -0.00066 0.00048 -0.00018 2.08131 R10 2.07624 -0.00015 -0.00008 -0.00038 -0.00045 2.07578 R11 2.20806 -0.00032 0.00025 -0.00016 0.00009 2.20815 A1 1.87677 0.00070 0.00015 0.00395 0.00411 1.88088 A2 1.82019 -0.00004 -0.00153 -0.00075 -0.00223 1.81796 A3 1.98953 -0.00024 0.00065 -0.00021 0.00043 1.98996 A4 1.82019 -0.00004 -0.00153 -0.00065 -0.00223 1.81796 A5 1.98953 -0.00024 0.00065 -0.00020 0.00043 1.98996 A6 1.95227 -0.00007 0.00125 -0.00210 -0.00085 1.95142 A7 1.89787 -0.00006 -0.00013 0.00031 0.00016 1.89804 A8 1.87285 0.00014 0.00100 0.00083 0.00185 1.87469 A9 2.00185 -0.00013 -0.00233 -0.00088 -0.00320 1.99865 A10 1.88066 0.00008 0.00059 0.00087 0.00146 1.88212 A11 1.90223 0.00003 0.00058 -0.00040 0.00017 1.90240 A12 1.90477 -0.00005 0.00045 -0.00061 -0.00015 1.90462 A13 1.89787 -0.00006 -0.00013 0.00031 0.00016 1.89804 A14 2.00185 -0.00013 -0.00233 -0.00086 -0.00320 1.99865 A15 1.87285 0.00014 0.00100 0.00082 0.00185 1.87469 A16 1.90223 0.00003 0.00058 -0.00038 0.00017 1.90240 A17 1.88066 0.00008 0.00059 0.00085 0.00146 1.88212 A18 1.90477 -0.00005 0.00045 -0.00061 -0.00015 1.90462 A19 3.15290 0.00000 -0.00003 0.00008 0.00023 3.15313 A20 3.32381 0.00004 -0.00094 0.00332 0.00239 3.32620 D1 3.10403 -0.00006 0.00005 -0.01409 -0.01404 3.08999 D2 -1.14944 0.00008 0.00121 -0.01247 -0.01126 -1.16070 D3 0.96962 0.00003 0.00102 -0.01320 -0.01217 0.95745 D4 1.17827 -0.00027 0.00237 -0.01458 -0.01217 1.16610 D5 -3.07520 -0.00013 0.00354 -0.01295 -0.00938 -3.08459 D6 -0.95614 -0.00017 0.00334 -0.01368 -0.01030 -0.96644 D7 -0.95568 0.00000 0.00150 -0.01134 -0.00984 -0.96552 D8 1.07404 0.00013 0.00266 -0.00971 -0.00705 1.06699 D9 -3.09009 0.00009 0.00247 -0.01045 -0.00797 -3.09806 D10 -3.10403 0.00006 -0.00005 0.01366 0.01404 -3.08999 D11 -0.96962 -0.00003 -0.00102 0.01281 0.01217 -0.95745 D12 1.14944 -0.00008 -0.00121 0.01207 0.01126 1.16070 D13 -1.17827 0.00027 -0.00237 0.01408 0.01217 -1.16610 D14 0.95614 0.00017 -0.00334 0.01322 0.01030 0.96644 D15 3.07520 0.00013 -0.00354 0.01249 0.00938 3.08459 D16 0.95568 0.00000 -0.00150 0.01091 0.00984 0.96552 D17 3.09009 -0.00009 -0.00247 0.01005 0.00797 3.09806 D18 -1.07404 -0.00013 -0.00266 0.00932 0.00705 -1.06699 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.021032 0.001800 NO RMS Displacement 0.007327 0.001200 NO Predicted change in Energy=-2.019967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032410 0.091137 -0.022918 2 6 0 0.013285 -0.007571 1.548445 3 1 0 1.046228 0.006160 1.914925 4 1 0 -0.490455 0.891683 1.928177 5 1 0 -0.495704 -0.900572 1.944072 6 6 0 -1.455460 -0.007571 -0.528674 7 1 0 -1.456666 0.006160 -1.624701 8 1 0 -1.998124 -0.900572 -0.180670 9 1 0 -1.981388 0.891683 -0.180320 10 6 0 0.691123 -1.271477 -0.488698 11 7 0 1.292072 -2.179052 -0.913633 12 8 0 0.682415 1.126239 -0.482541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574576 0.000000 3 H 2.188671 1.096114 0.000000 4 H 2.172794 1.098457 1.773618 0.000000 5 H 2.265268 1.101382 1.789012 1.792333 0.000000 6 C 1.574576 2.543941 3.497114 2.788549 2.798760 7 H 2.188671 3.497114 4.335139 3.786906 3.805490 8 H 2.265268 2.798760 3.805490 3.151583 2.602267 9 H 2.172794 2.788549 3.786906 2.582371 3.151583 10 C 1.583531 2.491361 2.745152 3.452054 2.732124 11 N 2.744791 3.523132 3.582782 4.547824 3.605154 12 O 1.305832 2.420365 2.671101 2.691134 3.374074 6 7 8 9 10 6 C 0.000000 7 H 1.096114 0.000000 8 H 1.101382 1.789012 0.000000 9 H 1.098457 1.773618 1.792333 0.000000 10 C 2.491361 2.745152 2.732124 3.452054 0.000000 11 N 3.523132 3.582782 3.605154 4.547824 1.168503 12 O 2.420365 2.671101 3.374074 2.691134 2.397740 11 12 11 N 0.000000 12 O 3.388580 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375369 0.138129 0.000000 2 6 0 -0.801098 -0.686575 1.271970 3 1 0 -0.464680 -0.151606 2.167570 4 1 0 -1.898944 -0.717788 1.291186 5 1 0 -0.410249 -1.715860 1.301134 6 6 0 -0.801098 -0.686575 -1.271970 7 1 0 -0.464680 -0.151606 -2.167570 8 1 0 -0.410249 -1.715860 -1.301134 9 1 0 -1.898944 -0.717788 -1.291186 10 6 0 1.206298 0.061309 0.000000 11 7 0 2.369161 0.175982 0.000000 12 8 0 -0.801098 1.372613 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8807819 2.8082505 2.7088880 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1090725102 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.08D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000588 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.995772216 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186892 0.000715066 0.000839259 2 6 0.000364539 0.000288235 -0.000954250 3 1 -0.000070526 -0.000049265 0.000039330 4 1 -0.000065832 -0.000021299 -0.000032568 5 1 -0.000063813 -0.000196678 0.000248460 6 6 0.001021189 0.000288235 -0.000025608 7 1 -0.000060590 -0.000049265 0.000053382 8 1 -0.000255522 -0.000196678 -0.000022657 9 1 0.000008761 -0.000021299 0.000072923 10 6 0.000439689 -0.000671773 -0.000310907 11 7 -0.000103400 0.000284660 0.000073115 12 8 -0.000027605 -0.000369940 0.000019520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186892 RMS 0.000411380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703084 RMS 0.000203881 Search for a local minimum. Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.52D-05 DEPred=-2.02D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.0350D+00 1.4369D-01 Trust test= 1.25D+00 RLast= 4.79D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00282 0.03583 0.04526 0.04854 Eigenvalues --- 0.05161 0.05228 0.05654 0.05945 0.06728 Eigenvalues --- 0.11375 0.11713 0.16000 0.16000 0.16000 Eigenvalues --- 0.16166 0.16502 0.18109 0.18310 0.23084 Eigenvalues --- 0.26735 0.28519 0.34810 0.34813 0.34813 Eigenvalues --- 0.34823 0.34929 0.35939 0.45088 1.16480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.04994889D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30670 -0.26260 -0.04410 Iteration 1 RMS(Cart)= 0.00321971 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 4.76D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97552 -0.00070 -0.00121 -0.00275 -0.00392 2.97160 R2 2.97552 -0.00070 -0.00121 -0.00275 -0.00392 2.97160 R3 2.99244 0.00054 0.00501 0.00342 0.00843 3.00087 R4 2.46767 -0.00031 -0.00069 -0.00060 -0.00129 2.46637 R5 2.07136 -0.00005 -0.00018 -0.00019 -0.00038 2.07098 R6 2.07578 0.00000 -0.00016 0.00004 -0.00012 2.07567 R7 2.08131 0.00028 -0.00021 0.00070 0.00049 2.08180 R8 2.07136 -0.00005 -0.00018 -0.00020 -0.00038 2.07098 R9 2.08131 0.00028 -0.00021 0.00070 0.00049 2.08180 R10 2.07578 0.00000 -0.00016 0.00004 -0.00012 2.07567 R11 2.20815 -0.00030 0.00009 -0.00012 -0.00003 2.20812 A1 1.88088 0.00028 0.00129 0.00199 0.00327 1.88415 A2 1.81796 0.00001 -0.00105 0.00051 -0.00049 1.81747 A3 1.98996 -0.00009 0.00029 -0.00045 -0.00018 1.98978 A4 1.81796 0.00002 -0.00105 0.00055 -0.00049 1.81747 A5 1.98996 -0.00009 0.00029 -0.00044 -0.00018 1.98978 A6 1.95142 -0.00010 0.00003 -0.00193 -0.00189 1.94953 A7 1.89804 0.00006 0.00002 0.00057 0.00060 1.89864 A8 1.87469 -0.00010 0.00080 -0.00052 0.00028 1.87498 A9 1.99865 0.00023 -0.00153 0.00110 -0.00043 1.99821 A10 1.88212 0.00002 0.00059 0.00017 0.00076 1.88289 A11 1.90240 -0.00015 0.00019 -0.00082 -0.00063 1.90177 A12 1.90462 -0.00007 0.00006 -0.00054 -0.00048 1.90414 A13 1.89804 0.00006 0.00002 0.00057 0.00060 1.89864 A14 1.99865 0.00023 -0.00153 0.00111 -0.00043 1.99821 A15 1.87469 -0.00010 0.00080 -0.00052 0.00028 1.87498 A16 1.90240 -0.00014 0.00019 -0.00081 -0.00063 1.90177 A17 1.88212 0.00002 0.00059 0.00017 0.00076 1.88289 A18 1.90462 -0.00007 0.00006 -0.00054 -0.00048 1.90414 A19 3.15313 0.00000 0.00006 -0.00003 -0.00035 3.15278 A20 3.32620 0.00012 0.00051 0.00212 0.00265 3.32885 D1 3.08999 0.00004 -0.00430 0.00770 0.00347 3.09345 D2 -1.16070 0.00005 -0.00317 0.00793 0.00483 -1.15587 D3 0.95745 0.00003 -0.00349 0.00758 0.00414 0.96158 D4 1.16610 -0.00009 -0.00317 0.00610 0.00296 1.16906 D5 -3.08459 -0.00008 -0.00204 0.00633 0.00432 -3.08027 D6 -0.96644 -0.00010 -0.00237 0.00597 0.00363 -0.96281 D7 -0.96552 0.00009 -0.00266 0.00840 0.00574 -0.95978 D8 1.06699 0.00009 -0.00154 0.00862 0.00710 1.07409 D9 -3.09806 0.00008 -0.00186 0.00827 0.00641 -3.09164 D10 -3.08999 -0.00004 0.00430 -0.00787 -0.00347 -3.09345 D11 -0.95745 -0.00003 0.00349 -0.00773 -0.00414 -0.96158 D12 1.16070 -0.00005 0.00317 -0.00809 -0.00483 1.15587 D13 -1.16610 0.00008 0.00317 -0.00630 -0.00296 -1.16906 D14 0.96644 0.00010 0.00237 -0.00616 -0.00363 0.96281 D15 3.08459 0.00008 0.00204 -0.00651 -0.00432 3.08027 D16 0.96552 -0.00009 0.00266 -0.00856 -0.00574 0.95978 D17 3.09806 -0.00007 0.00186 -0.00842 -0.00641 3.09164 D18 -1.06699 -0.00009 0.00154 -0.00878 -0.00710 -1.07409 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.008696 0.001800 NO RMS Displacement 0.003191 0.001200 NO Predicted change in Energy=-7.667405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030205 0.091499 -0.021358 2 6 0 0.013611 -0.006235 1.548017 3 1 0 1.046618 0.010761 1.913584 4 1 0 -0.493476 0.890886 1.928161 5 1 0 -0.491763 -0.901225 1.944502 6 6 0 -1.454948 -0.006235 -0.528839 7 1 0 -1.455271 0.010761 -1.624622 8 1 0 -1.997215 -0.901225 -0.184528 9 1 0 -1.982380 0.890886 -0.177467 10 6 0 0.690173 -1.275386 -0.488026 11 7 0 1.292083 -2.181984 -0.913641 12 8 0 0.681920 1.124123 -0.482190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572503 0.000000 3 H 2.187148 1.095916 0.000000 4 H 2.171149 1.098396 1.773901 0.000000 5 H 2.263306 1.101640 1.788657 1.792187 0.000000 6 C 1.572503 2.543619 3.496219 2.786773 2.801097 7 H 2.187148 3.496219 4.333400 3.784434 3.807718 8 H 2.263306 2.801097 3.807718 3.152198 2.607518 9 H 2.171149 2.786773 3.784434 2.578857 3.152198 10 C 1.587990 2.492780 2.747537 3.454232 2.730231 11 N 2.749042 3.525356 3.586305 4.550449 3.604362 12 O 1.305148 2.417869 2.666892 2.691793 3.371706 6 7 8 9 10 6 C 0.000000 7 H 1.095916 0.000000 8 H 1.101640 1.788657 0.000000 9 H 1.098396 1.773901 1.792187 0.000000 10 C 2.492780 2.747537 2.730231 3.454232 0.000000 11 N 3.525356 3.586305 3.604362 4.550449 1.168488 12 O 2.417869 2.666892 3.371706 2.691793 2.399530 11 12 11 N 0.000000 12 O 3.389512 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377757 0.136448 0.000000 2 6 0 -0.801624 -0.685504 1.271809 3 1 0 -0.468205 -0.147885 2.166700 4 1 0 -1.899286 -0.721580 1.289428 5 1 0 -0.406629 -1.713399 1.303759 6 6 0 -0.801624 -0.685504 -1.271809 7 1 0 -0.468205 -0.147885 -2.166700 8 1 0 -0.406629 -1.713399 -1.303759 9 1 0 -1.899286 -0.721580 -1.289428 10 6 0 1.208406 0.060306 0.000000 11 7 0 2.370974 0.177780 0.000000 12 8 0 -0.801624 1.370850 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8872339 2.8063564 2.7055152 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1093463372 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.09D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000243 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -285.995780291 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105588 0.000224916 0.000074662 2 6 -0.000044004 -0.000120057 -0.000421633 3 1 0.000021141 0.000007503 0.000010068 4 1 -0.000021290 0.000056441 0.000055009 5 1 -0.000052239 -0.000067954 0.000230480 6 6 0.000382852 -0.000120057 0.000182031 7 1 -0.000002445 0.000007503 -0.000023288 8 1 -0.000234712 -0.000067954 -0.000027575 9 1 -0.000058960 0.000056441 0.000001736 10 6 0.000023222 -0.000284609 -0.000016421 11 7 -0.000005115 0.000191678 0.000003617 12 8 0.000097138 0.000116150 -0.000068687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421633 RMS 0.000143107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281991 RMS 0.000091662 Search for a local minimum. Step number 8 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.07D-06 DEPred=-7.67D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.0350D+00 7.1296D-02 Trust test= 1.05D+00 RLast= 2.38D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00316 0.03099 0.04523 0.04669 Eigenvalues --- 0.05164 0.05241 0.05940 0.06025 0.06328 Eigenvalues --- 0.10890 0.11446 0.16000 0.16000 0.16000 Eigenvalues --- 0.16286 0.16864 0.17717 0.18183 0.22220 Eigenvalues --- 0.26654 0.28519 0.34793 0.34813 0.34813 Eigenvalues --- 0.34817 0.34924 0.35164 0.45992 1.15925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.81015334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05003 0.08425 -0.18648 0.05220 Iteration 1 RMS(Cart)= 0.00211608 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 1.94D-04 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97160 -0.00012 -0.00060 -0.00061 -0.00122 2.97038 R2 2.97160 -0.00012 -0.00060 -0.00061 -0.00122 2.97038 R3 3.00087 0.00009 0.00049 0.00139 0.00189 3.00275 R4 2.46637 0.00016 -0.00051 0.00083 0.00032 2.46669 R5 2.07098 0.00003 -0.00004 0.00004 0.00001 2.07099 R6 2.07567 0.00008 -0.00005 0.00026 0.00022 2.07588 R7 2.08180 0.00016 0.00018 0.00030 0.00048 2.08228 R8 2.07098 0.00002 -0.00004 0.00004 0.00001 2.07099 R9 2.08180 0.00016 0.00018 0.00030 0.00048 2.08228 R10 2.07567 0.00008 -0.00005 0.00026 0.00022 2.07588 R11 2.20812 -0.00015 -0.00006 -0.00006 -0.00012 2.20800 A1 1.88415 -0.00006 0.00067 -0.00022 0.00046 1.88461 A2 1.81747 0.00001 0.00010 0.00005 0.00017 1.81763 A3 1.98978 0.00003 -0.00013 0.00005 -0.00009 1.98969 A4 1.81747 0.00002 0.00010 0.00007 0.00017 1.81763 A5 1.98978 0.00003 -0.00013 0.00005 -0.00009 1.98969 A6 1.94953 -0.00003 -0.00056 0.00000 -0.00056 1.94896 A7 1.89864 -0.00006 0.00009 -0.00036 -0.00027 1.89836 A8 1.87498 -0.00001 -0.00002 0.00003 0.00001 1.87498 A9 1.99821 0.00028 0.00020 0.00142 0.00162 1.99983 A10 1.88289 -0.00002 0.00007 -0.00045 -0.00038 1.88251 A11 1.90177 -0.00009 -0.00017 -0.00031 -0.00048 1.90128 A12 1.90414 -0.00011 -0.00017 -0.00042 -0.00059 1.90354 A13 1.89864 -0.00006 0.00009 -0.00036 -0.00027 1.89836 A14 1.99821 0.00028 0.00020 0.00142 0.00162 1.99983 A15 1.87498 -0.00001 -0.00002 0.00003 0.00001 1.87498 A16 1.90177 -0.00009 -0.00017 -0.00031 -0.00048 1.90128 A17 1.88289 -0.00002 0.00007 -0.00045 -0.00038 1.88251 A18 1.90414 -0.00011 -0.00017 -0.00042 -0.00059 1.90354 A19 3.15278 0.00000 0.00002 0.00007 0.00006 3.15284 A20 3.32885 0.00018 0.00071 0.00279 0.00351 3.33236 D1 3.09345 0.00002 -0.00173 -0.00057 -0.00229 3.09116 D2 -1.15587 -0.00004 -0.00161 -0.00127 -0.00287 -1.15874 D3 0.96158 -0.00001 -0.00171 -0.00087 -0.00257 0.95901 D4 1.16906 0.00002 -0.00215 -0.00059 -0.00272 1.16633 D5 -3.08027 -0.00004 -0.00203 -0.00129 -0.00331 -3.08357 D6 -0.96281 -0.00001 -0.00214 -0.00089 -0.00301 -0.96582 D7 -0.95978 0.00003 -0.00145 -0.00064 -0.00209 -0.96187 D8 1.07409 -0.00003 -0.00133 -0.00134 -0.00268 1.07141 D9 -3.09164 0.00000 -0.00144 -0.00094 -0.00238 -3.09402 D10 -3.09345 -0.00002 0.00173 0.00047 0.00229 -3.09116 D11 -0.96158 0.00001 0.00171 0.00078 0.00257 -0.95901 D12 1.15587 0.00004 0.00161 0.00118 0.00287 1.15874 D13 -1.16906 -0.00002 0.00215 0.00047 0.00272 -1.16633 D14 0.96281 0.00001 0.00214 0.00078 0.00301 0.96582 D15 3.08027 0.00004 0.00203 0.00118 0.00331 3.08357 D16 0.95978 -0.00003 0.00145 0.00054 0.00209 0.96187 D17 3.09164 0.00000 0.00144 0.00085 0.00238 3.09402 D18 -1.07409 0.00003 0.00133 0.00125 0.00268 -1.07141 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.005488 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-1.510216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029436 0.091294 -0.020814 2 6 0 0.013225 -0.006567 1.547912 3 1 0 1.046502 0.008240 1.912818 4 1 0 -0.491355 0.891948 1.928431 5 1 0 -0.493888 -0.900072 1.946232 6 6 0 -1.454977 -0.006567 -0.528439 7 1 0 -1.454588 0.008240 -1.624258 8 1 0 -1.999555 -0.900072 -0.183102 9 1 0 -1.981927 0.891948 -0.179556 10 6 0 0.690553 -1.275917 -0.488295 11 7 0 1.294987 -2.179912 -0.915694 12 8 0 0.681155 1.124129 -0.481649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571859 0.000000 3 H 2.186379 1.095919 0.000000 4 H 2.170674 1.098510 1.773750 0.000000 5 H 2.264055 1.101896 1.788560 1.792110 0.000000 6 C 1.571859 2.543000 3.495333 2.787850 2.801079 7 H 2.186379 3.495333 4.332015 3.785545 3.807411 8 H 2.264055 2.801079 3.807411 3.153502 2.607892 9 H 2.170674 2.787850 3.785545 2.581747 3.153502 10 C 1.588988 2.493223 2.746107 3.455012 2.733328 11 N 2.749692 3.526428 3.584722 4.551526 3.609527 12 O 1.305318 2.417379 2.666863 2.690199 3.372347 6 7 8 9 10 6 C 0.000000 7 H 1.095919 0.000000 8 H 1.101896 1.788560 0.000000 9 H 1.098510 1.773750 1.792110 0.000000 10 C 2.493223 2.746107 2.733328 3.455012 0.000000 11 N 3.526428 3.584722 3.609527 4.551526 1.168425 12 O 2.417379 2.666863 3.372347 2.690199 2.400074 11 12 11 N 0.000000 12 O 3.388491 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378078 0.135418 0.000000 2 6 0 -0.801724 -0.685893 1.271500 3 1 0 -0.465973 -0.149083 2.166008 4 1 0 -1.899554 -0.719323 1.290873 5 1 0 -0.409662 -1.715169 1.303946 6 6 0 -0.801724 -0.685893 -1.271500 7 1 0 -0.465973 -0.149083 -2.166008 8 1 0 -0.409662 -1.715169 -1.303946 9 1 0 -1.899554 -0.719323 -1.290873 10 6 0 1.209108 0.059765 0.000000 11 7 0 2.371238 0.180881 0.000000 12 8 0 -0.801724 1.370075 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8889595 2.8056345 2.7047915 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1032995806 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.10D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000217 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -285.995781736 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064983 0.000140152 -0.000045950 2 6 -0.000009146 -0.000095609 -0.000055195 3 1 0.000026057 0.000025828 0.000046008 4 1 -0.000005130 0.000014670 0.000005018 5 1 0.000009685 -0.000002066 0.000050537 6 6 0.000048990 -0.000095609 0.000027022 7 1 -0.000034692 0.000025828 -0.000039903 8 1 -0.000044418 -0.000002066 -0.000025977 9 1 -0.000006441 0.000014670 0.000003164 10 6 -0.000071168 0.000072276 0.000050323 11 7 0.000039837 -0.000007408 -0.000028169 12 8 -0.000018556 -0.000090667 0.000013121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140152 RMS 0.000049237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086334 RMS 0.000032010 Search for a local minimum. Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.44D-06 DEPred=-1.51D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.0350D+00 3.7526D-02 Trust test= 9.56D-01 RLast= 1.25D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00361 0.02980 0.04416 0.04539 Eigenvalues --- 0.05153 0.05246 0.05890 0.05940 0.06114 Eigenvalues --- 0.11433 0.11666 0.14758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16437 0.17360 0.18177 0.22823 Eigenvalues --- 0.27835 0.28519 0.34368 0.34812 0.34813 Eigenvalues --- 0.34813 0.35110 0.35338 0.48311 1.17431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.25393468D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02569 0.06072 -0.16290 0.05769 0.01880 Iteration 1 RMS(Cart)= 0.00075607 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 6.80D-05 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97038 0.00005 -0.00005 0.00020 0.00014 2.97052 R2 2.97038 0.00005 -0.00005 0.00020 0.00014 2.97052 R3 3.00275 -0.00007 -0.00070 0.00053 -0.00017 3.00258 R4 2.46669 -0.00009 0.00005 -0.00036 -0.00031 2.46638 R5 2.07099 0.00004 0.00002 0.00010 0.00012 2.07111 R6 2.07588 0.00002 0.00004 0.00004 0.00008 2.07596 R7 2.08228 0.00001 0.00013 -0.00009 0.00005 2.08233 R8 2.07099 0.00004 0.00002 0.00010 0.00012 2.07111 R9 2.08228 0.00001 0.00013 -0.00009 0.00005 2.08233 R10 2.07588 0.00002 0.00004 0.00004 0.00008 2.07596 R11 2.20800 0.00004 -0.00004 0.00008 0.00004 2.20805 A1 1.88461 0.00003 -0.00003 0.00013 0.00010 1.88471 A2 1.81763 -0.00001 0.00029 -0.00031 -0.00002 1.81761 A3 1.98969 0.00000 -0.00012 0.00016 0.00004 1.98973 A4 1.81763 -0.00001 0.00029 -0.00030 -0.00002 1.81761 A5 1.98969 0.00000 -0.00012 0.00016 0.00004 1.98973 A6 1.94896 -0.00001 -0.00024 0.00009 -0.00015 1.94881 A7 1.89836 0.00003 0.00005 0.00007 0.00012 1.89848 A8 1.87498 -0.00003 -0.00022 0.00004 -0.00018 1.87481 A9 1.99983 0.00007 0.00048 0.00014 0.00062 2.00046 A10 1.88251 -0.00002 -0.00012 -0.00022 -0.00034 1.88217 A11 1.90128 -0.00004 -0.00014 0.00003 -0.00011 1.90118 A12 1.90354 -0.00002 -0.00009 -0.00008 -0.00017 1.90337 A13 1.89836 0.00003 0.00005 0.00007 0.00012 1.89848 A14 1.99983 0.00007 0.00048 0.00014 0.00062 2.00046 A15 1.87498 -0.00003 -0.00022 0.00004 -0.00018 1.87481 A16 1.90128 -0.00004 -0.00014 0.00003 -0.00011 1.90118 A17 1.88251 -0.00002 -0.00012 -0.00023 -0.00034 1.88217 A18 1.90354 -0.00002 -0.00009 -0.00008 -0.00017 1.90337 A19 3.15284 0.00000 -0.00004 0.00001 -0.00004 3.15280 A20 3.33236 0.00004 0.00023 0.00064 0.00087 3.33323 D1 3.09116 0.00001 0.00131 0.00000 0.00131 3.09247 D2 -1.15874 -0.00001 0.00108 -0.00021 0.00088 -1.15787 D3 0.95901 -0.00001 0.00112 -0.00019 0.00093 0.95994 D4 1.16633 0.00001 0.00088 0.00042 0.00130 1.16763 D5 -3.08357 -0.00001 0.00065 0.00021 0.00086 -3.08271 D6 -0.96582 -0.00001 0.00069 0.00023 0.00092 -0.96490 D7 -0.96187 0.00003 0.00104 0.00043 0.00147 -0.96040 D8 1.07141 0.00001 0.00082 0.00023 0.00104 1.07245 D9 -3.09402 0.00001 0.00085 0.00024 0.00110 -3.09293 D10 -3.09116 -0.00001 -0.00131 -0.00003 -0.00131 -3.09247 D11 -0.95901 0.00001 -0.00112 0.00016 -0.00093 -0.95994 D12 1.15874 0.00001 -0.00108 0.00018 -0.00088 1.15787 D13 -1.16633 -0.00002 -0.00088 -0.00046 -0.00130 -1.16763 D14 0.96582 0.00001 -0.00069 -0.00026 -0.00092 0.96490 D15 3.08357 0.00001 -0.00065 -0.00025 -0.00086 3.08271 D16 0.96187 -0.00003 -0.00104 -0.00047 -0.00147 0.96040 D17 3.09402 -0.00001 -0.00085 -0.00027 -0.00110 3.09293 D18 -1.07141 -0.00001 -0.00082 -0.00026 -0.00104 -1.07245 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.972514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029481 0.091030 -0.020846 2 6 0 0.013329 -0.006606 1.547968 3 1 0 1.046595 0.009400 1.913047 4 1 0 -0.491908 0.891720 1.928181 5 1 0 -0.493006 -0.900233 1.947073 6 6 0 -1.454995 -0.006606 -0.528556 7 1 0 -1.454773 0.009400 -1.624422 8 1 0 -2.000053 -0.900233 -0.184214 9 1 0 -1.981876 0.891720 -0.178952 10 6 0 0.690292 -1.276299 -0.488110 11 7 0 1.295043 -2.180005 -0.915733 12 8 0 0.681451 1.123420 -0.481858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571933 0.000000 3 H 2.186579 1.095982 0.000000 4 H 2.170636 1.098552 1.773615 0.000000 5 H 2.264575 1.101921 1.788564 1.792053 0.000000 6 C 1.571933 2.543213 3.495660 2.787487 2.802273 7 H 2.186579 3.495660 4.332496 3.785048 3.808937 8 H 2.264575 2.802273 3.808937 3.154015 2.610283 9 H 2.170636 2.787487 3.785048 2.580700 3.154015 10 C 1.588897 2.493193 2.746912 3.454905 2.733447 11 N 2.749558 3.526511 3.585696 4.551542 3.609791 12 O 1.305153 2.417341 2.666448 2.690492 3.372570 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.101921 1.788564 0.000000 9 H 1.098552 1.773615 1.792053 0.000000 10 C 2.493193 2.746912 2.733447 3.454905 0.000000 11 N 3.526511 3.585696 3.609791 4.551542 1.168447 12 O 2.417341 2.666448 3.372570 2.690492 2.399743 11 12 11 N 0.000000 12 O 3.387825 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378071 0.135256 0.000000 2 6 0 -0.801614 -0.686084 1.271606 3 1 0 -0.467115 -0.148587 2.166248 4 1 0 -1.899473 -0.720309 1.290350 5 1 0 -0.408985 -1.715136 1.305142 6 6 0 -0.801614 -0.686084 -1.271606 7 1 0 -0.467115 -0.148587 -2.166248 8 1 0 -0.408985 -1.715136 -1.305142 9 1 0 -1.899473 -0.720309 -1.290350 10 6 0 1.209033 0.059789 0.000000 11 7 0 2.371093 0.181801 0.000000 12 8 0 -0.801614 1.369775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8886809 2.8059314 2.7048006 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1040702593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.10D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000127 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -285.995781994 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001892 -0.000049778 0.000001338 2 6 -0.000010612 -0.000013861 0.000005848 3 1 0.000002417 0.000005267 0.000000509 4 1 -0.000003354 0.000001429 0.000007138 5 1 0.000002987 -0.000001156 -0.000001029 6 6 -0.000009051 -0.000013861 0.000008056 7 1 0.000000326 0.000005267 -0.000002449 8 1 0.000001966 -0.000001156 -0.000002473 9 1 -0.000007848 0.000001429 0.000000783 10 6 0.000000377 0.000015071 -0.000000267 11 7 0.000004647 0.000009002 -0.000003286 12 8 0.000020037 0.000042347 -0.000014169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049778 RMS 0.000013034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047814 RMS 0.000007847 Search for a local minimum. Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.59D-07 DEPred=-1.97D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.93D-03 DXMaxT set to 6.15D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00365 0.03077 0.04420 0.04538 Eigenvalues --- 0.05148 0.05240 0.05726 0.05941 0.06033 Eigenvalues --- 0.11437 0.11883 0.14422 0.16000 0.16000 Eigenvalues --- 0.16000 0.16605 0.17584 0.18183 0.22355 Eigenvalues --- 0.27982 0.28519 0.34354 0.34812 0.34813 Eigenvalues --- 0.34813 0.35155 0.35461 0.49080 1.17881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.46754734D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88248 0.13881 -0.02312 -0.02491 0.02674 Iteration 1 RMS(Cart)= 0.00007914 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.69D-06 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97052 0.00001 0.00006 -0.00001 0.00006 2.97058 R2 2.97052 0.00001 0.00006 -0.00001 0.00006 2.97058 R3 3.00258 -0.00001 -0.00028 -0.00008 -0.00036 3.00222 R4 2.46638 0.00005 0.00011 0.00006 0.00017 2.46655 R5 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R6 2.07596 0.00001 0.00001 0.00000 0.00001 2.07597 R7 2.08233 0.00000 0.00001 -0.00001 0.00000 2.08233 R8 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R9 2.08233 0.00000 0.00001 -0.00001 0.00000 2.08233 R10 2.07596 0.00001 0.00001 0.00000 0.00001 2.07597 R11 2.20805 0.00000 -0.00001 0.00001 0.00000 2.20804 A1 1.88471 -0.00001 -0.00012 0.00007 -0.00004 1.88467 A2 1.81761 0.00000 0.00007 0.00004 0.00010 1.81772 A3 1.98973 0.00000 -0.00002 -0.00003 -0.00005 1.98968 A4 1.81761 0.00000 0.00007 0.00004 0.00010 1.81772 A5 1.98973 0.00000 -0.00002 -0.00003 -0.00005 1.98968 A6 1.94881 0.00000 0.00003 -0.00007 -0.00004 1.94877 A7 1.89848 0.00000 -0.00003 0.00000 -0.00002 1.89846 A8 1.87481 0.00000 -0.00003 0.00002 0.00000 1.87481 A9 2.00046 0.00000 0.00005 0.00000 0.00005 2.00051 A10 1.88217 0.00000 -0.00001 -0.00004 -0.00005 1.88212 A11 1.90118 0.00000 0.00000 0.00002 0.00002 1.90119 A12 1.90337 0.00000 0.00001 -0.00001 0.00000 1.90337 A13 1.89848 0.00000 -0.00003 0.00000 -0.00002 1.89846 A14 2.00046 0.00000 0.00005 0.00000 0.00005 2.00051 A15 1.87481 0.00000 -0.00003 0.00002 0.00000 1.87481 A16 1.90118 0.00000 0.00000 0.00002 0.00002 1.90119 A17 1.88217 0.00000 -0.00001 -0.00004 -0.00005 1.88212 A18 1.90337 0.00000 0.00001 -0.00001 0.00000 1.90337 A19 3.15280 0.00000 0.00000 0.00000 -0.00001 3.15279 A20 3.33323 0.00000 -0.00010 -0.00003 -0.00012 3.33311 D1 3.09247 0.00000 0.00017 0.00001 0.00018 3.09265 D2 -1.15787 0.00000 0.00013 -0.00002 0.00011 -1.15776 D3 0.95994 0.00000 0.00015 -0.00001 0.00014 0.96008 D4 1.16763 0.00000 0.00011 -0.00008 0.00003 1.16766 D5 -3.08271 0.00000 0.00007 -0.00011 -0.00004 -3.08275 D6 -0.96490 0.00000 0.00010 -0.00010 0.00000 -0.96491 D7 -0.96040 0.00000 0.00003 0.00000 0.00004 -0.96036 D8 1.07245 0.00000 0.00000 -0.00002 -0.00003 1.07242 D9 -3.09293 0.00000 0.00002 -0.00002 0.00000 -3.09292 D10 -3.09247 0.00000 -0.00017 -0.00001 -0.00018 -3.09265 D11 -0.95994 0.00000 -0.00015 0.00001 -0.00014 -0.96008 D12 1.15787 0.00000 -0.00013 0.00002 -0.00011 1.15776 D13 -1.16763 0.00000 -0.00011 0.00008 -0.00003 -1.16766 D14 0.96490 0.00000 -0.00010 0.00010 0.00000 0.96491 D15 3.08271 0.00000 -0.00007 0.00011 0.00004 3.08275 D16 0.96040 0.00000 -0.00003 -0.00001 -0.00004 0.96036 D17 3.09293 0.00000 -0.00002 0.00002 0.00000 3.09292 D18 -1.07245 0.00000 0.00000 0.00002 0.00003 -1.07242 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-9.890861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5719 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5889 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3052 -DE/DX = 0.0 ! ! R5 R(2,3) 1.096 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,7) 1.096 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1019 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1684 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.9859 -DE/DX = 0.0 ! ! A2 A(2,1,10) 104.1417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.0032 -DE/DX = 0.0 ! ! A4 A(6,1,10) 104.1417 -DE/DX = 0.0 ! ! A5 A(6,1,12) 114.0032 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.6587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7749 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.4187 -DE/DX = 0.0 ! ! A9 A(1,2,5) 114.6179 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.8402 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.9294 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.055 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.7749 -DE/DX = 0.0 ! ! A14 A(1,6,8) 114.6179 -DE/DX = 0.0 ! ! A15 A(1,6,9) 107.4187 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.9294 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8402 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.055 -DE/DX = 0.0 ! ! A19 L(1,10,11,3,-1) 180.6421 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-2) 190.9801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1856 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -66.3408 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 55.0005 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.9002 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -176.6263 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -55.2849 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -55.0267 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 61.4469 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -177.2117 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -177.1856 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -55.0005 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 66.3408 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -66.9002 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 55.2849 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 176.6263 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) 55.0267 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 177.2117 -DE/DX = 0.0 ! ! D18 D(12,1,6,9) -61.4469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029481 0.091030 -0.020846 2 6 0 0.013329 -0.006606 1.547968 3 1 0 1.046595 0.009400 1.913047 4 1 0 -0.491908 0.891720 1.928181 5 1 0 -0.493006 -0.900233 1.947073 6 6 0 -1.454995 -0.006606 -0.528556 7 1 0 -1.454773 0.009400 -1.624422 8 1 0 -2.000053 -0.900233 -0.184214 9 1 0 -1.981876 0.891720 -0.178952 10 6 0 0.690292 -1.276299 -0.488110 11 7 0 1.295043 -2.180005 -0.915733 12 8 0 0.681451 1.123420 -0.481858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571933 0.000000 3 H 2.186579 1.095982 0.000000 4 H 2.170636 1.098552 1.773615 0.000000 5 H 2.264575 1.101921 1.788564 1.792053 0.000000 6 C 1.571933 2.543213 3.495660 2.787487 2.802273 7 H 2.186579 3.495660 4.332496 3.785048 3.808937 8 H 2.264575 2.802273 3.808937 3.154015 2.610283 9 H 2.170636 2.787487 3.785048 2.580700 3.154015 10 C 1.588897 2.493193 2.746912 3.454905 2.733447 11 N 2.749558 3.526511 3.585696 4.551542 3.609791 12 O 1.305153 2.417341 2.666448 2.690492 3.372570 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.101921 1.788564 0.000000 9 H 1.098552 1.773615 1.792053 0.000000 10 C 2.493193 2.746912 2.733447 3.454905 0.000000 11 N 3.526511 3.585696 3.609791 4.551542 1.168447 12 O 2.417341 2.666448 3.372570 2.690492 2.399743 11 12 11 N 0.000000 12 O 3.387825 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378071 0.135256 0.000000 2 6 0 -0.801614 -0.686084 1.271606 3 1 0 -0.467115 -0.148587 2.166248 4 1 0 -1.899473 -0.720309 1.290350 5 1 0 -0.408985 -1.715136 1.305142 6 6 0 -0.801614 -0.686084 -1.271606 7 1 0 -0.467115 -0.148587 -2.166248 8 1 0 -0.408985 -1.715136 -1.305142 9 1 0 -1.899473 -0.720309 -1.290350 10 6 0 1.209033 0.059789 0.000000 11 7 0 2.371093 0.181801 0.000000 12 8 0 -0.801614 1.369775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8886809 2.8059314 2.7048006 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.83354 -14.12933 -10.06733 -10.01788 -10.00460 Alpha occ. eigenvalues -- -10.00459 -0.74122 -0.69235 -0.56285 -0.51427 Alpha occ. eigenvalues -- -0.40274 -0.28811 -0.24951 -0.24844 -0.22306 Alpha occ. eigenvalues -- -0.20896 -0.17799 -0.17110 -0.14982 -0.12861 Alpha occ. eigenvalues -- -0.12548 0.00085 0.01109 Alpha virt. eigenvalues -- 0.23535 0.23564 0.25909 0.30087 0.30981 Alpha virt. eigenvalues -- 0.32059 0.34391 0.34742 0.36220 0.40778 Alpha virt. eigenvalues -- 0.43595 0.55281 0.56802 0.68197 0.71900 Alpha virt. eigenvalues -- 0.73953 0.75526 0.75889 0.80832 0.83224 Alpha virt. eigenvalues -- 0.85541 0.89027 0.90991 0.91636 0.94594 Alpha virt. eigenvalues -- 0.98152 1.02787 1.05676 1.06387 1.06833 Alpha virt. eigenvalues -- 1.07632 1.10220 1.11018 1.14079 1.14763 Alpha virt. eigenvalues -- 1.15395 1.28433 1.32019 1.49791 1.50311 Alpha virt. eigenvalues -- 1.57430 1.58594 1.61770 1.74895 1.76822 Alpha virt. eigenvalues -- 1.78969 1.85550 1.87131 1.92760 2.01100 Alpha virt. eigenvalues -- 2.02214 2.10676 2.11726 2.15367 2.16873 Alpha virt. eigenvalues -- 2.17816 2.23816 2.27708 2.32703 2.38902 Alpha virt. eigenvalues -- 2.40466 2.41960 2.44426 2.46643 2.64198 Alpha virt. eigenvalues -- 2.66172 2.71380 2.94554 2.95040 3.00592 Alpha virt. eigenvalues -- 3.00681 3.17951 3.36656 4.07576 4.19206 Alpha virt. eigenvalues -- 4.32758 4.46591 4.49342 4.93919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606642 0.265792 -0.018421 -0.019862 -0.006176 0.265792 2 C 0.265792 5.512558 0.340927 0.330606 0.262138 -0.102005 3 H -0.018421 0.340927 0.617091 -0.032199 -0.029878 0.008497 4 H -0.019862 0.330606 -0.032199 0.649512 -0.030782 -0.011181 5 H -0.006176 0.262138 -0.029878 -0.030782 0.714049 0.005754 6 C 0.265792 -0.102005 0.008497 -0.011181 0.005754 5.512558 7 H -0.018421 0.008497 -0.000253 -0.000140 -0.000426 0.340927 8 H -0.006176 0.005754 -0.000426 0.000790 -0.001868 0.262138 9 H -0.019862 -0.011181 -0.000140 0.006723 0.000790 0.330606 10 C 0.150734 -0.087334 -0.005609 0.007144 0.008286 -0.087334 11 N -0.069328 0.000566 0.000570 -0.000096 -0.000326 0.000566 12 O 0.481664 -0.086743 0.006493 0.005433 0.004574 -0.086743 7 8 9 10 11 12 1 C -0.018421 -0.006176 -0.019862 0.150734 -0.069328 0.481664 2 C 0.008497 0.005754 -0.011181 -0.087334 0.000566 -0.086743 3 H -0.000253 -0.000426 -0.000140 -0.005609 0.000570 0.006493 4 H -0.000140 0.000790 0.006723 0.007144 -0.000096 0.005433 5 H -0.000426 -0.001868 0.000790 0.008286 -0.000326 0.004574 6 C 0.340927 0.262138 0.330606 -0.087334 0.000566 -0.086743 7 H 0.617091 -0.029878 -0.032199 -0.005609 0.000570 0.006493 8 H -0.029878 0.714049 -0.030782 0.008286 -0.000326 0.004574 9 H -0.032199 -0.030782 0.649512 0.007144 -0.000096 0.005433 10 C -0.005609 0.008286 0.007144 4.996091 0.851668 -0.070774 11 N 0.000570 -0.000326 -0.000096 0.851668 6.799195 -0.003777 12 O 0.006493 0.004574 0.005433 -0.070774 -0.003777 8.452505 Mulliken charges: 1 1 C 0.387623 2 C -0.439574 3 H 0.113349 4 H 0.094052 5 H 0.073865 6 C -0.439574 7 H 0.113349 8 H 0.073865 9 H 0.094052 10 C 0.227309 11 N -0.579187 12 O -0.719130 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.387623 2 C -0.158308 6 C -0.158308 10 C 0.227309 11 N -0.579187 12 O -0.719130 Electronic spatial extent (au): = 581.0472 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0290 Y= -3.5678 Z= 0.0000 Tot= 4.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7793 YY= -46.2182 ZZ= -40.1011 XY= 2.0665 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7464 YY= 0.8147 ZZ= 6.9318 XY= 2.0665 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.0038 YYY= -2.3391 ZZZ= 0.0000 XYY= 5.9785 XXY= -2.9933 XXZ= 0.0000 XZZ= 2.1319 YZZ= 5.4218 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.9076 YYYY= -187.3393 ZZZZ= -230.5664 XXXY= -22.4298 XXXZ= 0.0000 YYYX= -12.8600 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.1165 XXZZ= -107.1338 YYZZ= -70.9955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5987 N-N= 2.151040702593D+02 E-N=-1.106799273735D+03 KE= 2.835048971906D+02 Symmetry A' KE= 2.352505660502D+02 Symmetry A" KE= 4.825433114044D+01 B after Tr= 0.004227 0.005752 -0.002989 Rot= 1.000000 -0.000012 0.000000 -0.000018 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 N,10,B10,2,A9,1,D8,0 O,1,B11,2,A10,3,D9,0 Variables: B1=1.57193279 B2=1.09598227 B3=1.09855167 B4=1.10192088 B5=1.57193279 B6=1.09598227 B7=1.10192088 B8=1.09855167 B9=1.58889723 B10=1.16844749 B11=1.30515327 A1=108.77491887 A2=107.41866745 A3=114.6178525 A4=107.98587604 A5=108.77491887 A6=114.6178525 A7=107.41866745 A8=104.14165214 A9=146.43769983 A10=114.00319953 D1=116.47354857 D2=-122.18507456 D3=177.18560854 D4=-177.18560854 D5=-55.00053398 D6=66.34084288 D7=66.90017 D8=166.7811127 D9=-55.02665044 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C4H6N1O1(1-)\BESSELMAN\19-M ar-2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H6ON(-1) cy anohydrin intermediate intermediate with freq\\-1,1\C,0.0294916034,0.0 910355019,-0.0208537127\C,0.0133397527,-0.0065999959,1.5479608496\H,1. 0466057447,0.0094051468,1.913039412\H,-0.4918974728,0.8917258965,1.928 1735615\H,-0.4929951531,-0.9002273496,1.947065776\C,-1.4549849006,-0.0 065999961,-0.5285637897\H,-1.4547622725,0.0094051464,-1.6244291634\H,- 2.0000429357,-0.9002273498,-0.1842216379\H,-1.9818652918,0.8917258963, -0.1789591361\C,0.6903020807,-1.2762935311,-0.488117282\N,1.2950531166 ,-2.1799991271,-0.9157408403\O,0.681461206,1.123425215,-0.4818658399\\ Version=EM64L-G09RevD.01\State=1-A'\HF=-285.995782\RMSD=3.339e-09\RMSF =1.303e-05\Dipole=-1.3157038,-0.1046653,0.9303431\Quadrupole=1.7802597 ,-5.2471849,3.4669252,1.8898971,2.3853053,-1.3363591\PG=CS [SG(C2N1O1) ,X(C2H6)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 09:34:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" ---------------------------------------------------------- C4H6ON(-1) cyanohydrin intermediate intermediate with freq ---------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0294811024,0.0910298728,-0.0208462874 C,0,0.0133292517,-0.006605625,1.5479682749 H,0,1.0465952437,0.0093995177,1.9130468373 H,0,-0.4919079739,0.8917202674,1.9281809868 H,0,-0.4930056541,-0.9002329787,1.9470732013 C,0,-1.4549954017,-0.0066056252,-0.5285563643 H,0,-1.4547727736,0.0093995173,-1.624421738 H,0,-2.0000534367,-0.9002329789,-0.1842142125 H,0,-1.9818757928,0.8917202672,-0.1789517108 C,0,0.6902915796,-1.2762991602,-0.4881098567 N,0,1.2950426156,-2.1800047562,-0.9157334149 O,0,0.681450705,1.1234195859,-0.4818584145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5719 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5719 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5889 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3052 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.096 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1684 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.9859 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 104.1417 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 114.0032 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 104.1417 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 114.0032 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 111.6587 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7749 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.4187 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 114.6179 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.8402 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.9294 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.055 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 108.7749 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 114.6179 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 107.4187 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.9294 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8402 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.055 calculate D2E/DX2 analytically ! ! A19 L(1,10,11,3,-1) 180.6421 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-2) 190.9801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.1856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -66.3408 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 55.0005 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 66.9002 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -176.6263 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -55.2849 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -55.0267 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) 61.4469 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -177.2117 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -177.1856 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -55.0005 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 66.3408 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -66.9002 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 55.2849 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 176.6263 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,7) 55.0267 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,8) 177.2117 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,9) -61.4469 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 0.029481 0.091030 -0.020846 2 6 0 0.013329 -0.006606 1.547968 3 1 0 1.046595 0.009400 1.913047 4 1 0 -0.491908 0.891720 1.928181 5 1 0 -0.493006 -0.900233 1.947073 6 6 0 -1.454995 -0.006606 -0.528556 7 1 0 -1.454773 0.009400 -1.624422 8 1 0 -2.000053 -0.900233 -0.184214 9 1 0 -1.981876 0.891720 -0.178952 10 6 0 0.690292 -1.276299 -0.488110 11 7 0 1.295043 -2.180005 -0.915733 12 8 0 0.681451 1.123420 -0.481858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571933 0.000000 3 H 2.186579 1.095982 0.000000 4 H 2.170636 1.098552 1.773615 0.000000 5 H 2.264575 1.101921 1.788564 1.792053 0.000000 6 C 1.571933 2.543213 3.495660 2.787487 2.802273 7 H 2.186579 3.495660 4.332496 3.785048 3.808937 8 H 2.264575 2.802273 3.808937 3.154015 2.610283 9 H 2.170636 2.787487 3.785048 2.580700 3.154015 10 C 1.588897 2.493193 2.746912 3.454905 2.733447 11 N 2.749558 3.526511 3.585696 4.551542 3.609791 12 O 1.305153 2.417341 2.666448 2.690492 3.372570 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 H 1.101921 1.788564 0.000000 9 H 1.098552 1.773615 1.792053 0.000000 10 C 2.493193 2.746912 2.733447 3.454905 0.000000 11 N 3.526511 3.585696 3.609791 4.551542 1.168447 12 O 2.417341 2.666448 3.372570 2.690492 2.399743 11 12 11 N 0.000000 12 O 3.387825 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378071 0.135256 0.000000 2 6 0 -0.801614 -0.686084 1.271606 3 1 0 -0.467115 -0.148587 2.166248 4 1 0 -1.899473 -0.720309 1.290350 5 1 0 -0.408985 -1.715136 1.305142 6 6 0 -0.801614 -0.686084 -1.271606 7 1 0 -0.467115 -0.148587 -2.166248 8 1 0 -0.408985 -1.715136 -1.305142 9 1 0 -1.899473 -0.720309 -1.290350 10 6 0 1.209033 0.059789 0.000000 11 7 0 2.371093 0.181801 0.000000 12 8 0 -0.801614 1.369775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8886809 2.8059314 2.7048006 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1040702593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 102 RedAO= T EigKep= 2.10D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/96550/Gau-10056.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -285.995781994 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=20765416. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 6.73D-15 3.70D-09 XBig12= 6.14D+01 3.75D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.73D-15 3.70D-09 XBig12= 2.68D+01 1.62D+00. 27 vectors produced by pass 2 Test12= 6.73D-15 3.70D-09 XBig12= 5.29D-01 1.09D-01. 27 vectors produced by pass 3 Test12= 6.73D-15 3.70D-09 XBig12= 1.96D-03 8.87D-03. 27 vectors produced by pass 4 Test12= 6.73D-15 3.70D-09 XBig12= 5.42D-06 6.15D-04. 25 vectors produced by pass 5 Test12= 6.73D-15 3.70D-09 XBig12= 7.80D-09 1.59D-05. 6 vectors produced by pass 6 Test12= 6.73D-15 3.70D-09 XBig12= 7.67D-12 4.17D-07. 2 vectors produced by pass 7 Test12= 6.73D-15 3.70D-09 XBig12= 6.60D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 52.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.83354 -14.12933 -10.06733 -10.01788 -10.00460 Alpha occ. eigenvalues -- -10.00459 -0.74122 -0.69235 -0.56285 -0.51427 Alpha occ. eigenvalues -- -0.40274 -0.28811 -0.24951 -0.24844 -0.22306 Alpha occ. eigenvalues -- -0.20896 -0.17799 -0.17110 -0.14982 -0.12861 Alpha occ. eigenvalues -- -0.12548 0.00085 0.01109 Alpha virt. eigenvalues -- 0.23535 0.23564 0.25909 0.30087 0.30981 Alpha virt. eigenvalues -- 0.32059 0.34391 0.34742 0.36220 0.40778 Alpha virt. eigenvalues -- 0.43595 0.55281 0.56802 0.68197 0.71900 Alpha virt. eigenvalues -- 0.73953 0.75526 0.75889 0.80832 0.83224 Alpha virt. eigenvalues -- 0.85541 0.89027 0.90991 0.91636 0.94594 Alpha virt. eigenvalues -- 0.98152 1.02787 1.05676 1.06387 1.06833 Alpha virt. eigenvalues -- 1.07632 1.10220 1.11018 1.14079 1.14763 Alpha virt. eigenvalues -- 1.15395 1.28433 1.32019 1.49791 1.50311 Alpha virt. eigenvalues -- 1.57430 1.58594 1.61770 1.74895 1.76822 Alpha virt. eigenvalues -- 1.78969 1.85550 1.87131 1.92760 2.01100 Alpha virt. eigenvalues -- 2.02214 2.10676 2.11726 2.15367 2.16873 Alpha virt. eigenvalues -- 2.17816 2.23816 2.27708 2.32703 2.38902 Alpha virt. eigenvalues -- 2.40466 2.41960 2.44426 2.46643 2.64198 Alpha virt. eigenvalues -- 2.66172 2.71380 2.94554 2.95040 3.00592 Alpha virt. eigenvalues -- 3.00681 3.17951 3.36656 4.07576 4.19206 Alpha virt. eigenvalues -- 4.32758 4.46591 4.49342 4.93919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606642 0.265792 -0.018421 -0.019862 -0.006176 0.265792 2 C 0.265792 5.512558 0.340927 0.330606 0.262138 -0.102005 3 H -0.018421 0.340927 0.617091 -0.032199 -0.029878 0.008497 4 H -0.019862 0.330606 -0.032199 0.649512 -0.030782 -0.011181 5 H -0.006176 0.262138 -0.029878 -0.030782 0.714049 0.005754 6 C 0.265792 -0.102005 0.008497 -0.011181 0.005754 5.512558 7 H -0.018421 0.008497 -0.000253 -0.000140 -0.000426 0.340927 8 H -0.006176 0.005754 -0.000426 0.000790 -0.001868 0.262138 9 H -0.019862 -0.011181 -0.000140 0.006723 0.000790 0.330606 10 C 0.150734 -0.087334 -0.005609 0.007144 0.008286 -0.087334 11 N -0.069328 0.000566 0.000570 -0.000096 -0.000326 0.000566 12 O 0.481664 -0.086743 0.006493 0.005433 0.004574 -0.086743 7 8 9 10 11 12 1 C -0.018421 -0.006176 -0.019862 0.150734 -0.069328 0.481664 2 C 0.008497 0.005754 -0.011181 -0.087334 0.000566 -0.086743 3 H -0.000253 -0.000426 -0.000140 -0.005609 0.000570 0.006493 4 H -0.000140 0.000790 0.006723 0.007144 -0.000096 0.005433 5 H -0.000426 -0.001868 0.000790 0.008286 -0.000326 0.004574 6 C 0.340927 0.262138 0.330606 -0.087334 0.000566 -0.086743 7 H 0.617091 -0.029878 -0.032199 -0.005609 0.000570 0.006493 8 H -0.029878 0.714049 -0.030782 0.008286 -0.000326 0.004574 9 H -0.032199 -0.030782 0.649512 0.007144 -0.000096 0.005433 10 C -0.005609 0.008286 0.007144 4.996091 0.851668 -0.070774 11 N 0.000570 -0.000326 -0.000096 0.851668 6.799195 -0.003777 12 O 0.006493 0.004574 0.005433 -0.070774 -0.003777 8.452505 Mulliken charges: 1 1 C 0.387623 2 C -0.439574 3 H 0.113349 4 H 0.094052 5 H 0.073865 6 C -0.439574 7 H 0.113349 8 H 0.073865 9 H 0.094052 10 C 0.227309 11 N -0.579187 12 O -0.719130 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.387623 2 C -0.158308 6 C -0.158308 10 C 0.227309 11 N -0.579187 12 O -0.719130 APT charges: 1 1 C 0.982357 2 C 0.005200 3 H -0.055681 4 H -0.064062 5 H -0.097726 6 C 0.005200 7 H -0.055681 8 H -0.097726 9 H -0.064062 10 C -0.097751 11 N -0.504371 12 O -0.955698 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.982357 2 C -0.212269 6 C -0.212269 10 C -0.097751 11 N -0.504371 12 O -0.955698 Electronic spatial extent (au): = 581.0472 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0290 Y= -3.5678 Z= 0.0000 Tot= 4.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7793 YY= -46.2182 ZZ= -40.1011 XY= 2.0665 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7464 YY= 0.8147 ZZ= 6.9318 XY= 2.0665 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.0038 YYY= -2.3391 ZZZ= 0.0000 XYY= 5.9785 XXY= -2.9933 XXZ= 0.0000 XZZ= 2.1319 YZZ= 5.4218 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.9075 YYYY= -187.3393 ZZZZ= -230.5664 XXXY= -22.4298 XXXZ= 0.0000 YYYX= -12.8600 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.1165 XXZZ= -107.1338 YYZZ= -70.9955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.5987 N-N= 2.151040702593D+02 E-N=-1.106799275447D+03 KE= 2.835048977870D+02 Symmetry A' KE= 2.352505664511D+02 Symmetry A" KE= 4.825433133585D+01 Exact polarizability: 63.901 0.596 47.657 0.000 0.000 47.099 Approx polarizability: 101.078 -6.218 76.505 0.000 0.000 59.937 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3289 -0.0014 -0.0012 -0.0007 1.7123 12.6892 Low frequencies --- 156.4035 183.5336 244.8600 Diagonal vibrational polarizability: 16.4017140 6.7164339 7.8056883 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 156.3987 183.5336 244.8597 Red. masses -- 4.1654 4.9325 1.0292 Frc consts -- 0.0600 0.0979 0.0364 IR Inten -- 2.6995 9.7208 0.1086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 -0.04 0.13 0.00 0.00 0.00 0.00 2 6 0.24 0.00 -0.03 0.15 0.05 0.02 -0.03 0.02 0.00 3 1 0.43 -0.01 -0.10 0.00 0.18 0.00 0.30 -0.20 0.01 4 1 0.24 0.01 0.20 0.16 -0.26 0.01 -0.03 0.40 0.16 5 1 0.24 0.00 -0.12 0.44 0.16 0.07 -0.37 -0.12 -0.17 6 6 -0.24 0.00 -0.03 0.15 0.05 -0.02 0.03 -0.02 0.00 7 1 -0.43 0.01 -0.10 0.00 0.18 0.00 -0.30 0.20 0.01 8 1 -0.24 0.00 -0.12 0.44 0.16 -0.07 0.37 0.12 -0.17 9 1 -0.24 -0.01 0.20 0.16 -0.26 -0.01 0.03 -0.40 0.16 10 6 0.00 0.00 -0.14 -0.01 0.14 0.00 0.00 0.00 0.01 11 7 0.00 0.00 0.34 0.04 -0.35 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 -0.06 -0.30 0.03 0.00 0.00 0.00 0.00 4 5 6 A' A' A' Frequencies -- 281.9750 334.4153 356.6761 Red. masses -- 1.1220 3.0792 4.3634 Frc consts -- 0.0526 0.2029 0.3271 IR Inten -- 4.0217 7.6287 8.5230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.08 -0.10 0.00 -0.07 0.09 0.00 2 6 0.04 0.00 0.01 -0.01 0.13 0.14 -0.13 -0.03 -0.12 3 1 0.39 -0.22 0.01 0.11 0.35 -0.04 -0.14 -0.28 0.03 4 1 0.04 0.34 0.23 -0.01 0.22 0.27 -0.14 0.09 -0.22 5 1 -0.26 -0.13 -0.19 -0.07 0.11 0.37 -0.26 -0.09 -0.33 6 6 0.04 0.00 -0.01 -0.01 0.13 -0.14 -0.13 -0.03 0.12 7 1 0.39 -0.22 -0.01 0.11 0.35 0.04 -0.14 -0.28 -0.03 8 1 -0.26 -0.13 0.19 -0.07 0.11 -0.37 -0.26 -0.09 0.33 9 1 0.04 0.34 -0.23 -0.01 0.22 -0.27 -0.14 0.09 0.22 10 6 -0.03 0.04 0.00 0.12 -0.16 0.00 0.29 0.02 0.00 11 7 -0.02 -0.02 0.00 0.10 0.07 0.00 0.30 0.01 0.00 12 8 -0.05 0.00 0.00 -0.11 -0.14 0.00 -0.16 0.00 0.00 7 8 9 A" A' A" Frequencies -- 401.9825 461.8426 557.3880 Red. masses -- 3.9057 2.7200 4.5517 Frc consts -- 0.3718 0.3418 0.8332 IR Inten -- 12.6779 23.5401 0.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.22 -0.10 0.00 0.00 0.00 0.10 2 6 -0.06 0.14 -0.06 -0.04 0.03 0.00 -0.10 -0.13 0.17 3 1 -0.14 0.35 -0.16 -0.20 0.13 0.00 -0.25 -0.30 0.33 4 1 -0.06 0.27 -0.20 -0.05 0.30 -0.32 -0.11 -0.10 -0.05 5 1 -0.17 0.10 0.24 -0.29 -0.07 0.30 -0.18 -0.16 0.07 6 6 0.06 -0.14 -0.06 -0.04 0.03 0.00 0.10 0.13 0.17 7 1 0.14 -0.35 -0.16 -0.20 0.13 0.00 0.25 0.30 0.33 8 1 0.17 -0.10 0.24 -0.29 -0.07 -0.30 0.18 0.16 0.07 9 1 0.06 -0.27 -0.20 -0.05 0.30 0.32 0.11 0.10 -0.05 10 6 0.00 0.00 -0.27 -0.03 0.25 0.00 0.00 0.00 -0.41 11 7 0.00 0.00 0.08 0.00 -0.07 0.00 0.00 0.00 0.09 12 8 0.00 0.00 0.30 -0.02 -0.13 0.00 0.00 0.00 -0.14 10 11 12 A' A' A" Frequencies -- 600.9912 800.7166 819.9100 Red. masses -- 4.6058 3.4527 1.7671 Frc consts -- 0.9801 1.3043 0.6999 IR Inten -- 11.9661 27.2660 23.3261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.00 0.23 0.17 0.00 0.00 0.00 0.18 2 6 -0.10 -0.12 0.23 0.01 -0.08 0.18 0.04 0.12 -0.04 3 1 0.02 -0.08 0.16 -0.24 -0.25 0.39 -0.13 -0.25 0.25 4 1 -0.09 -0.24 0.44 0.00 0.04 -0.18 0.04 -0.02 -0.25 5 1 0.00 -0.08 0.20 -0.17 -0.15 0.19 0.11 0.14 -0.48 6 6 -0.10 -0.12 -0.23 0.01 -0.08 -0.18 -0.04 -0.12 -0.04 7 1 0.02 -0.08 -0.16 -0.24 -0.25 -0.39 0.13 0.25 0.25 8 1 0.00 -0.08 -0.20 -0.17 -0.15 -0.19 -0.11 -0.14 -0.48 9 1 -0.09 -0.24 -0.44 0.00 0.04 0.18 -0.04 0.02 -0.25 10 6 0.06 0.30 0.00 0.01 -0.16 0.00 0.00 0.00 -0.03 11 7 0.11 -0.06 0.00 -0.02 0.04 0.00 0.00 0.00 0.01 12 8 0.14 0.06 0.00 -0.12 0.12 0.00 0.00 0.00 0.00 13 14 15 A" A' A" Frequencies -- 983.4323 1044.9779 1149.4876 Red. masses -- 1.3103 1.6814 2.8193 Frc consts -- 0.7466 1.0818 2.1948 IR Inten -- 3.7957 12.7066 61.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.02 0.00 0.00 0.00 0.35 2 6 -0.11 0.03 -0.01 -0.02 0.11 0.06 0.01 -0.07 -0.11 3 1 0.22 0.02 -0.13 -0.09 -0.30 0.34 0.13 0.34 -0.39 4 1 -0.09 -0.27 0.47 -0.01 -0.16 -0.06 0.01 0.23 0.05 5 1 0.23 0.15 -0.22 0.13 0.14 -0.44 0.00 -0.04 0.27 6 6 0.11 -0.03 -0.01 -0.02 0.11 -0.06 -0.01 0.07 -0.11 7 1 -0.22 -0.02 -0.13 -0.09 -0.30 -0.34 -0.13 -0.34 -0.39 8 1 -0.23 -0.15 -0.22 0.13 0.14 0.44 0.00 0.04 0.27 9 1 0.09 0.27 0.47 -0.01 -0.16 0.06 -0.01 -0.23 0.05 10 6 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.05 11 7 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.02 0.03 -0.14 0.00 0.00 0.00 -0.07 16 17 18 A' A' A" Frequencies -- 1152.1079 1337.6834 1365.0601 Red. masses -- 1.9763 6.7203 1.2474 Frc consts -- 1.5455 7.0851 1.3694 IR Inten -- 63.4490 182.3160 3.5521 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.00 -0.09 0.56 0.00 0.00 0.00 0.02 2 6 -0.12 0.00 -0.03 0.01 -0.09 -0.05 0.03 0.05 -0.09 3 1 0.26 0.04 -0.19 -0.09 0.20 -0.15 -0.17 -0.28 0.20 4 1 -0.10 -0.23 0.47 -0.01 0.26 0.15 0.03 -0.20 0.35 5 1 0.23 0.12 -0.05 -0.03 -0.07 0.31 -0.20 -0.05 0.37 6 6 -0.12 0.00 0.03 0.01 -0.09 0.05 -0.03 -0.05 -0.09 7 1 0.26 0.04 0.19 -0.09 0.20 0.15 0.17 0.28 0.20 8 1 0.23 0.12 0.05 -0.03 -0.07 -0.31 0.20 0.05 0.37 9 1 -0.10 -0.23 -0.47 -0.01 0.26 -0.15 -0.03 0.20 0.35 10 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 -0.01 0.00 0.11 -0.33 0.00 0.00 0.00 0.00 19 20 21 A' A" A" Frequencies -- 1383.9899 1493.9216 1504.2347 Red. masses -- 1.2343 1.0546 1.0529 Frc consts -- 1.3929 1.3867 1.4037 IR Inten -- 2.2089 0.0012 0.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 2 6 -0.03 -0.05 0.08 -0.04 -0.02 -0.02 0.02 -0.03 -0.01 3 1 0.17 0.28 -0.21 0.08 -0.29 0.11 -0.45 0.16 0.06 4 1 -0.03 0.23 -0.33 -0.03 0.34 -0.04 0.01 0.30 0.34 5 1 0.23 0.05 -0.35 0.43 0.17 0.25 0.09 0.00 -0.22 6 6 -0.03 -0.05 -0.08 0.04 0.02 -0.02 -0.02 0.03 -0.01 7 1 0.17 0.28 0.21 -0.08 0.29 0.11 0.45 -0.16 0.06 8 1 0.23 0.05 0.35 -0.43 -0.17 0.25 -0.09 0.00 -0.22 9 1 -0.03 0.23 0.33 0.03 -0.34 -0.04 -0.01 -0.30 0.34 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A' A' A' Frequencies -- 1504.7734 1525.3286 2254.5207 Red. masses -- 1.0557 1.0560 12.7912 Frc consts -- 1.4084 1.4476 38.3064 IR Inten -- 1.0051 1.7542 19.7260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 2 6 -0.02 -0.02 -0.03 -0.03 0.03 0.01 -0.01 0.00 0.00 3 1 -0.03 -0.27 0.14 0.45 -0.21 -0.04 0.01 0.00 0.00 4 1 -0.03 0.39 0.03 -0.02 -0.21 -0.36 -0.01 0.00 0.00 5 1 0.43 0.16 0.21 -0.01 0.03 0.28 0.00 -0.01 0.00 6 6 -0.02 -0.02 0.03 -0.03 0.03 -0.01 -0.01 0.00 0.00 7 1 -0.03 -0.27 -0.14 0.45 -0.21 0.04 0.01 0.00 0.00 8 1 0.43 0.16 -0.21 -0.01 0.03 -0.28 0.00 -0.01 0.00 9 1 -0.03 0.39 -0.03 -0.02 -0.21 0.36 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.08 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 -0.07 0.00 12 8 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 25 26 27 A" A' A" Frequencies -- 2986.5274 2998.3403 3063.4047 Red. masses -- 1.0419 1.0397 1.0936 Frc consts -- 5.4751 5.5071 6.0468 IR Inten -- 34.9977 93.0702 5.4734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.02 0.00 -0.03 0.02 -0.05 0.03 0.01 3 1 -0.07 -0.12 -0.18 -0.08 -0.13 -0.19 -0.08 -0.10 -0.16 4 1 0.29 0.00 0.00 0.32 0.00 0.00 0.58 0.02 0.00 5 1 -0.22 0.56 0.00 -0.21 0.54 0.00 0.12 -0.32 0.01 6 6 0.00 0.04 0.02 0.00 -0.03 -0.02 0.05 -0.03 0.01 7 1 0.07 0.12 -0.18 -0.08 -0.13 0.19 0.08 0.10 -0.16 8 1 0.22 -0.56 0.00 -0.21 0.54 0.00 -0.12 0.32 0.01 9 1 -0.29 0.00 0.00 0.32 0.00 0.00 -0.58 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A" A' Frequencies -- 3072.8034 3102.8145 3106.0684 Red. masses -- 1.0954 1.1007 1.0994 Frc consts -- 6.0938 6.2436 6.2494 IR Inten -- 134.0323 48.8348 63.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 0.01 -0.04 -0.03 -0.04 -0.04 -0.03 -0.04 3 1 -0.08 -0.09 -0.16 0.20 0.32 0.52 0.19 0.32 0.51 4 1 0.56 0.02 0.00 0.28 0.00 -0.01 0.29 0.00 -0.01 5 1 0.13 -0.35 0.01 -0.04 0.09 -0.01 -0.04 0.09 -0.01 6 6 -0.05 0.03 -0.01 0.04 0.03 -0.04 -0.04 -0.03 0.04 7 1 -0.08 -0.09 0.16 -0.20 -0.32 0.52 0.19 0.32 -0.51 8 1 0.13 -0.35 -0.01 0.04 -0.09 -0.01 -0.04 0.09 0.01 9 1 0.56 0.02 0.00 -0.28 0.00 -0.01 0.29 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 84.04494 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.16731 643.18792 667.23631 X 0.99748 0.00000 -0.07089 Y 0.07089 0.00000 0.99748 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23462 0.13466 0.12981 Rotational constants (GHZ): 4.88868 2.80593 2.70480 Zero-point vibrational energy 240629.8 (Joules/Mol) 57.51191 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.02 264.06 352.30 405.70 481.15 (Kelvin) 513.18 578.36 664.49 801.96 864.69 1152.05 1179.67 1414.94 1503.49 1653.85 1657.62 1924.63 1964.01 1991.25 2149.42 2164.26 2165.03 2194.60 3243.75 4296.94 4313.94 4407.55 4421.07 4464.25 4468.93 Zero-point correction= 0.091651 (Hartree/Particle) Thermal correction to Energy= 0.098586 Thermal correction to Enthalpy= 0.099530 Thermal correction to Gibbs Free Energy= 0.061618 Sum of electronic and zero-point Energies= -285.904131 Sum of electronic and thermal Energies= -285.897196 Sum of electronic and thermal Enthalpies= -285.896252 Sum of electronic and thermal Free Energies= -285.934164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.864 24.452 79.793 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.563 Vibrational 60.086 18.490 14.030 Vibration 1 0.620 1.896 2.593 Vibration 2 0.631 1.862 2.292 Vibration 3 0.660 1.771 1.767 Vibration 4 0.681 1.707 1.522 Vibration 5 0.716 1.607 1.239 Vibration 6 0.732 1.562 1.137 Vibration 7 0.768 1.466 0.955 Vibration 8 0.820 1.335 0.761 Vibration 9 0.913 1.124 0.529 Vibration 10 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.454719D-28 -28.342256 -65.260457 Total V=0 0.651952D+14 13.814215 31.808406 Vib (Bot) 0.105379D-40 -40.977246 -94.353595 Vib (Bot) 1 0.129405D+01 0.111950 0.257774 Vib (Bot) 2 0.109301D+01 0.038623 0.088934 Vib (Bot) 3 0.799000D+00 -0.097453 -0.224394 Vib (Bot) 4 0.681128D+00 -0.166771 -0.384006 Vib (Bot) 5 0.557201D+00 -0.253988 -0.584829 Vib (Bot) 6 0.515019D+00 -0.288177 -0.663551 Vib (Bot) 7 0.442749D+00 -0.353842 -0.814752 Vib (Bot) 8 0.367720D+00 -0.434483 -1.000434 Vib (Bot) 9 0.279550D+00 -0.553541 -1.274576 Vib (Bot) 10 0.248203D+00 -0.605194 -1.393510 Vib (V=0) 0.151087D+02 1.179226 2.715268 Vib (V=0) 1 0.188728D+01 0.275837 0.635138 Vib (V=0) 2 0.170194D+01 0.230945 0.531771 Vib (V=0) 3 0.144255D+01 0.159131 0.366413 Vib (V=0) 4 0.134495D+01 0.128705 0.296354 Vib (V=0) 5 0.124865D+01 0.096440 0.222061 Vib (V=0) 6 0.121781D+01 0.085578 0.197051 Vib (V=0) 7 0.116785D+01 0.067388 0.155166 Vib (V=0) 8 0.112066D+01 0.049474 0.113917 Vib (V=0) 9 0.107284D+01 0.030536 0.070311 Vib (V=0) 10 0.105822D+01 0.024574 0.056584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302846D+08 7.481223 17.226152 Rotational 0.142484D+06 5.153767 11.866987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001910 -0.000049790 0.000001350 2 6 -0.000010612 -0.000013855 0.000005854 3 1 0.000002418 0.000005266 0.000000507 4 1 -0.000003353 0.000001426 0.000007135 5 1 0.000002986 -0.000001157 -0.000001031 6 6 -0.000009056 -0.000013855 0.000008054 7 1 0.000000328 0.000005266 -0.000002448 8 1 0.000001967 -0.000001157 -0.000002471 9 1 -0.000007845 0.000001426 0.000000783 10 6 0.000000365 0.000015092 -0.000000258 11 7 0.000004666 0.000008978 -0.000003299 12 8 0.000020047 0.000042360 -0.000014175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049790 RMS 0.000013038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047831 RMS 0.000007848 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 --- 0.00284 0.00360 0.03347 0.04070 0.04432 Eigenvalues --- 0.04553 0.04615 0.04746 0.04900 0.06971 Eigenvalues --- 0.10136 0.10247 0.11008 0.11761 0.12005 Eigenvalues --- 0.12852 0.13779 0.14862 0.19473 0.19913 Eigenvalues --- 0.21810 0.27164 0.32360 0.32645 0.33182 Eigenvalues --- 0.33480 0.34068 0.34318 0.54580 1.20559 Angle between quadratic step and forces= 58.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007942 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97052 0.00001 0.00000 0.00005 0.00005 2.97058 R2 2.97052 0.00001 0.00000 0.00005 0.00005 2.97058 R3 3.00258 -0.00001 0.00000 -0.00038 -0.00038 3.00220 R4 2.46638 0.00005 0.00000 0.00016 0.00016 2.46654 R5 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R6 2.07596 0.00001 0.00000 0.00001 0.00001 2.07598 R7 2.08233 0.00000 0.00000 -0.00001 -0.00001 2.08232 R8 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 R9 2.08233 0.00000 0.00000 -0.00001 -0.00001 2.08232 R10 2.07596 0.00001 0.00000 0.00001 0.00001 2.07598 R11 2.20805 0.00000 0.00000 -0.00001 -0.00001 2.20804 A1 1.88471 -0.00001 0.00000 -0.00006 -0.00006 1.88465 A2 1.81761 0.00000 0.00000 0.00010 0.00010 1.81771 A3 1.98973 0.00000 0.00000 -0.00004 -0.00004 1.98969 A4 1.81761 0.00000 0.00000 0.00010 0.00010 1.81771 A5 1.98973 0.00000 0.00000 -0.00004 -0.00004 1.98969 A6 1.94881 0.00000 0.00000 -0.00003 -0.00003 1.94878 A7 1.89848 0.00000 0.00000 -0.00004 -0.00004 1.89844 A8 1.87481 0.00000 0.00000 0.00000 0.00000 1.87481 A9 2.00046 0.00000 0.00000 0.00004 0.00004 2.00050 A10 1.88217 0.00000 0.00000 -0.00005 -0.00005 1.88212 A11 1.90118 0.00000 0.00000 0.00003 0.00003 1.90120 A12 1.90337 0.00000 0.00000 0.00001 0.00001 1.90337 A13 1.89848 0.00000 0.00000 -0.00004 -0.00004 1.89844 A14 2.00046 0.00000 0.00000 0.00004 0.00004 2.00050 A15 1.87481 0.00000 0.00000 0.00000 0.00000 1.87481 A16 1.90118 0.00000 0.00000 0.00003 0.00003 1.90120 A17 1.88217 0.00000 0.00000 -0.00005 -0.00005 1.88212 A18 1.90337 0.00000 0.00000 0.00001 0.00001 1.90337 A19 3.15280 0.00000 0.00000 -0.00001 -0.00001 3.15279 A20 3.33323 0.00000 0.00000 -0.00011 -0.00011 3.33312 D1 3.09247 0.00000 0.00000 0.00018 0.00018 3.09266 D2 -1.15787 0.00000 0.00000 0.00011 0.00011 -1.15776 D3 0.95994 0.00000 0.00000 0.00015 0.00015 0.96009 D4 1.16763 0.00000 0.00000 0.00005 0.00005 1.16768 D5 -3.08271 0.00000 0.00000 -0.00002 -0.00002 -3.08273 D6 -0.96490 0.00000 0.00000 0.00001 0.00001 -0.96489 D7 -0.96040 0.00000 0.00000 0.00005 0.00005 -0.96035 D8 1.07245 0.00000 0.00000 -0.00003 -0.00003 1.07242 D9 -3.09293 0.00000 0.00000 0.00001 0.00001 -3.09292 D10 -3.09247 0.00000 0.00000 -0.00018 -0.00018 -3.09266 D11 -0.95994 0.00000 0.00000 -0.00015 -0.00015 -0.96009 D12 1.15787 0.00000 0.00000 -0.00011 -0.00011 1.15776 D13 -1.16763 0.00000 0.00000 -0.00005 -0.00005 -1.16768 D14 0.96490 0.00000 0.00000 -0.00001 -0.00001 0.96489 D15 3.08271 0.00000 0.00000 0.00002 0.00002 3.08273 D16 0.96040 0.00000 0.00000 -0.00005 -0.00005 0.96035 D17 3.09293 0.00000 0.00000 -0.00001 -0.00001 3.09292 D18 -1.07245 0.00000 0.00000 0.00003 0.00003 -1.07242 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-8.805851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5719 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5719 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5889 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3052 -DE/DX = 0.0 ! ! R5 R(2,3) 1.096 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,7) 1.096 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1019 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0986 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1684 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.9859 -DE/DX = 0.0 ! ! A2 A(2,1,10) 104.1417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.0032 -DE/DX = 0.0 ! ! A4 A(6,1,10) 104.1417 -DE/DX = 0.0 ! ! A5 A(6,1,12) 114.0032 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.6587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7749 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.4187 -DE/DX = 0.0 ! ! A9 A(1,2,5) 114.6179 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.8402 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.9294 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.055 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.7749 -DE/DX = 0.0 ! ! A14 A(1,6,8) 114.6179 -DE/DX = 0.0 ! ! A15 A(1,6,9) 107.4187 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.9294 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8402 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.055 -DE/DX = 0.0 ! ! A19 L(1,10,11,3,-1) 180.6421 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-2) 190.9801 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1856 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -66.3408 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 55.0005 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 66.9002 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -176.6263 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -55.2849 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -55.0267 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 61.4469 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -177.2117 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -177.1856 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -55.0005 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 66.3408 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -66.9002 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 55.2849 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 176.6263 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) 55.0267 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 177.2117 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 09:34:23 2017.