Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125032/Gau-8560.inp" -scrdir="/scratch/webmo-13362/125032/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8561. 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 31-May-2017 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----------------- Triplet Methylene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 B1 H 1 B2 2 A1 Variables: B1 1.11111 B2 1.11111 A1 101.86481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1111 estimate D2E/DX2 ! ! R2 R(1,3) 1.1111 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.8648 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1 0 0.000000 0.000000 1.111112 3 1 0 1.087374 0.000000 -0.228448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.111112 0.000000 3 H 1.111112 1.725342 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.175066 2 1 0 0.000000 0.862671 -0.525198 3 1 0 0.000000 -0.862671 -0.525198 --------------------------------------------------------------------- Rotational constants (GHZ): 597.1871545 336.9082606 215.3926486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.0218154460 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 39 RedAO= T EigKep= 1.75D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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(UB3LYP) = -39.1485311670 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 1.0000 = 2.0039 S= 1.0013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0039, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.23163 -0.68674 -0.41241 -0.33368 -0.25430 Alpha virt. eigenvalues -- 0.01414 0.05866 0.06570 0.07030 0.12415 Alpha virt. eigenvalues -- 0.16336 0.39697 0.44191 0.51911 0.54084 Alpha virt. eigenvalues -- 0.54180 0.58971 0.60738 0.61213 0.67731 Alpha virt. eigenvalues -- 0.87935 1.01500 1.52715 1.65676 1.72873 Alpha virt. eigenvalues -- 1.96120 2.07418 2.16432 2.58810 2.62847 Alpha virt. eigenvalues -- 2.68001 2.87773 2.97757 3.17193 3.17441 Alpha virt. eigenvalues -- 3.18870 3.51967 4.01831 23.64419 Beta occ. eigenvalues -- -10.20131 -0.61675 -0.38822 Beta virt. eigenvalues -- -0.13464 -0.07222 0.02107 0.05937 0.08505 Beta virt. eigenvalues -- 0.09547 0.14390 0.17984 0.40914 0.46586 Beta virt. eigenvalues -- 0.56655 0.59243 0.60919 0.64711 0.64943 Beta virt. eigenvalues -- 0.68632 0.71982 0.92616 1.05158 1.53537 Beta virt. eigenvalues -- 1.67613 1.74871 1.98179 2.09730 2.18784 Beta virt. eigenvalues -- 2.60158 2.64731 2.76907 2.95856 3.01368 Beta virt. eigenvalues -- 3.27694 3.27950 3.31711 3.61232 4.07836 Beta virt. eigenvalues -- 23.67931 Condensed to atoms (all electrons): 1 2 3 1 C 5.543650 0.360197 0.360197 2 H 0.360197 0.562618 -0.054838 3 H 0.360197 -0.054838 0.562618 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.060076 -0.024427 -0.024427 2 H -0.024427 0.000272 0.018543 3 H -0.024427 0.018543 0.000272 Mulliken charges and spin densities: 1 2 1 C -0.264044 2.011222 2 H 0.132022 -0.005611 3 H 0.132022 -0.005611 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7839 Tot= 0.7839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4528 YY= -7.0523 ZZ= -7.0955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9193 YY= 0.4813 ZZ= 0.4380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5257 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4801 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1586 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.4897 YYYY= -15.2427 ZZZZ= -12.3489 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6960 XXZZ= -4.0568 YYZZ= -4.1644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.021815446016D+00 E-N=-1.026210504393D+02 KE= 3.893959637843D+01 Symmetry A1 KE= 3.577367208642D+01 Symmetry A2 KE=-6.012154551890D-20 Symmetry B1 KE= 1.180190643876D+00 Symmetry B2 KE= 1.985733648128D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.68935 387.48150 138.26303 129.24992 2 H(1) 0.01013 22.65050 8.08226 7.55539 3 H(1) 0.01013 22.65050 8.08226 7.55539 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.781264 -1.038378 0.257114 2 Atom -0.052495 0.057221 -0.004725 3 Atom -0.052495 0.057221 -0.004725 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.110012 3 Atom 0.000000 0.000000 0.110012 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0384 -139.340 -49.720 -46.479 0.0000 1.0000 0.0000 1 C(13) Bbb 0.2571 34.502 12.311 11.509 0.0000 0.0000 1.0000 Bcc 0.7813 104.838 37.409 34.970 1.0000 0.0000 0.0000 Baa -0.0880 -46.975 -16.762 -15.669 0.0000 0.6037 0.7972 2 H(1) Bbb -0.0525 -28.009 -9.994 -9.343 1.0000 0.0000 0.0000 Bcc 0.1405 74.984 26.756 25.012 0.0000 0.7972 -0.6037 Baa -0.0880 -46.975 -16.762 -15.669 0.0000 -0.6037 0.7972 3 H(1) Bbb -0.0525 -28.009 -9.994 -9.343 1.0000 0.0000 0.0000 Bcc 0.1405 74.984 26.756 25.012 0.0000 0.7972 0.6037 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.048912832 0.000000000 0.039704471 2 1 -0.032130440 0.000000000 -0.010398433 3 1 -0.016782392 0.000000000 -0.029306038 ------------------------------------------------------------------- Cartesian Forces: Max 0.048912832 RMS 0.026352093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067464229 RMS 0.039865093 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.32483 R2 0.00000 0.32483 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.32483 0.32483 RFO step: Lambda=-2.51943026D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.12496732 RMS(Int)= 0.05642961 Iteration 2 RMS(Cart)= 0.05690563 RMS(Int)= 0.00200931 Iteration 3 RMS(Cart)= 0.00194001 RMS(Int)= 0.00000028 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09970 -0.01040 0.00000 -0.02430 -0.02430 2.07539 R2 2.09970 -0.01040 0.00000 -0.02430 -0.02430 2.07539 A1 1.77788 0.06746 0.00000 0.29802 0.29802 2.07590 Item Value Threshold Converged? Maximum Force 0.067464 0.000450 NO RMS Force 0.039865 0.000300 NO Maximum Displacement 0.178771 0.001800 NO RMS Displacement 0.180592 0.001200 NO Predicted change in Energy=-1.331408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073689 0.000000 0.059817 2 1 0 -0.089359 0.000000 1.145897 3 1 0 1.103043 0.000000 -0.323049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.098251 0.000000 3 H 1.098251 1.891990 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.139474 2 1 0 0.000000 0.945995 -0.418423 3 1 0 0.000000 -0.945995 -0.418423 --------------------------------------------------------------------- Rotational constants (GHZ): 940.8617438 280.1717628 215.8850612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.0617279368 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 39 RedAO= T EigKep= 1.57D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125032/Gau-8561.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0040 S= 1.0013 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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(UB3LYP) = -39.1628344159 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 1.0000 = 2.0043 S= 1.0014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0043, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023972872 0.000000000 0.019459723 2 1 -0.011725951 0.000000000 -0.010050758 3 1 -0.012246920 0.000000000 -0.009408965 ------------------------------------------------------------------- Cartesian Forces: Max 0.023972872 RMS 0.012606924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027163082 RMS 0.017051537 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-02 DEPred=-1.33D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.32095 R2 -0.00387 0.32095 A1 0.01848 0.01848 0.13824 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13450 0.32082 0.32483 RFO step: Lambda=-2.98153515D-04 EMin= 1.34501606D-01 Quartic linear search produced a step of 0.89985. Iteration 1 RMS(Cart)= 0.10968662 RMS(Int)= 0.03705691 Iteration 2 RMS(Cart)= 0.03250528 RMS(Int)= 0.00083486 Iteration 3 RMS(Cart)= 0.00085158 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07539 -0.00820 -0.02187 -0.02151 -0.04338 2.03202 R2 2.07539 -0.00820 -0.02187 -0.02151 -0.04338 2.03202 A1 2.07590 0.02716 0.26818 -0.00235 0.26583 2.34173 Item Value Threshold Converged? Maximum Force 0.027163 0.000450 NO RMS Force 0.017052 0.000300 NO Maximum Displacement 0.136178 0.001800 NO RMS Displacement 0.141722 0.001200 NO Predicted change in Energy=-2.877090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145752 0.000000 0.118313 2 1 0 -0.153402 0.000000 1.151158 3 1 0 1.095024 0.000000 -0.386806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.075296 0.000000 3 H 1.075296 1.980883 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.104668 2 1 0 0.000000 0.990442 -0.314005 3 1 0 0.000000 -0.990442 -0.314005 --------------------------------------------------------------------- Rotational constants (GHZ): 1670.6422531 255.5902508 221.6761848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1726091415 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 39 RedAO= T EigKep= 1.50D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125032/Gau-8561.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0044 S= 1.0015 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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(UB3LYP) = -39.1666691356 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0041 = 0.0000 = 0.0000 = 1.0000 = 2.0052 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0052, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628571 0.000000000 -0.000510236 2 1 -0.001477607 0.000000000 0.002462590 3 1 0.002106178 0.000000000 -0.001952354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462590 RMS 0.001380450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002776450 RMS 0.002425072 Search for a local minimum. Step number 3 out of a maximum of 20 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= -3.83D-03 DEPred=-2.88D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1844D-01 Trust test= 1.33D+00 RLast= 2.73D-01 DXMaxT set to 8.18D-01 The second derivative matrix: R1 R2 A1 R1 0.32731 R2 0.00248 0.32731 A1 0.01253 0.01253 0.10066 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09930 0.32483 0.33115 RFO step: Lambda=-6.10662812D-05 EMin= 9.92984257D-02 Quartic linear search produced a step of 0.02385. Iteration 1 RMS(Cart)= 0.01140353 RMS(Int)= 0.00005063 Iteration 2 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00278 -0.00103 0.00887 0.00784 2.03985 R2 2.03202 0.00278 -0.00103 0.00887 0.00784 2.03985 A1 2.34173 0.00149 0.00634 0.00758 0.01392 2.35565 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.011971 0.001800 NO RMS Displacement 0.011400 0.001200 NO Predicted change in Energy=-3.154299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148504 0.000000 0.120546 2 1 0 -0.159013 0.000000 1.155259 3 1 0 1.097884 0.000000 -0.393141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.079443 0.000000 3 H 1.079443 1.994325 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.103339 2 1 0 0.000000 0.997162 -0.310018 3 1 0 0.000000 -0.997162 -0.310018 --------------------------------------------------------------------- Rotational constants (GHZ): 1713.8930681 252.1566113 219.8161485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1481239274 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 39 RedAO= T EigKep= 1.53D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125032/Gau-8561.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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(UB3LYP) = -39.1666997813 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0044 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284693 0.000000000 0.000231097 2 1 0.000017474 0.000000000 -0.000312435 3 1 -0.000302167 0.000000000 0.000081339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312435 RMS 0.000191572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304467 RMS 0.000262758 Search for a local minimum. Step number 4 out of a maximum of 20 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 DE= -3.06D-05 DEPred=-3.15D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.3764D+00 5.3380D-02 Trust test= 9.72D-01 RLast= 1.78D-02 DXMaxT set to 8.18D-01 The second derivative matrix: R1 R2 A1 R1 0.35210 R2 0.02728 0.35210 A1 0.00777 0.00777 0.08782 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08741 0.32483 0.37980 RFO step: Lambda=-6.65366953D-07 EMin= 8.74107186D-02 Quartic linear search produced a step of -0.04106. Iteration 1 RMS(Cart)= 0.00095818 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03985 -0.00030 -0.00032 -0.00052 -0.00084 2.03901 R2 2.03985 -0.00030 -0.00032 -0.00052 -0.00084 2.03901 A1 2.35565 0.00015 -0.00057 0.00238 0.00181 2.35746 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-3.903698D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0794 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 134.9687 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148504 0.000000 0.120546 2 1 0 -0.159013 0.000000 1.155259 3 1 0 1.097884 0.000000 -0.393141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.079443 0.000000 3 H 1.079443 1.994325 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.103339 2 1 0 0.000000 0.997162 -0.310018 3 1 0 0.000000 -0.997162 -0.310018 --------------------------------------------------------------------- Rotational constants (GHZ): 1713.8930681 252.1566113 219.8161485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.21821 -0.68429 -0.46272 -0.28414 -0.25009 Alpha virt. eigenvalues -- 0.01754 0.05185 0.06843 0.07084 0.11839 Alpha virt. eigenvalues -- 0.17242 0.39715 0.42957 0.52305 0.52984 Alpha virt. eigenvalues -- 0.58835 0.59922 0.62838 0.63223 0.64986 Alpha virt. eigenvalues -- 0.91238 0.94215 1.60381 1.69262 1.84872 Alpha virt. eigenvalues -- 1.89467 2.20186 2.20418 2.53879 2.64195 Alpha virt. eigenvalues -- 2.68042 2.71499 3.01292 3.18502 3.18514 Alpha virt. eigenvalues -- 3.18567 3.74711 3.96592 23.69002 Beta occ. eigenvalues -- -10.18918 -0.60910 -0.44214 Beta virt. eigenvalues -- -0.09649 -0.07231 0.02627 0.05220 0.08937 Beta virt. eigenvalues -- 0.09553 0.13606 0.18549 0.41380 0.44497 Beta virt. eigenvalues -- 0.59318 0.59354 0.62382 0.62801 0.69741 Beta virt. eigenvalues -- 0.70376 0.70905 0.93335 0.97758 1.61737 Beta virt. eigenvalues -- 1.70958 1.86485 1.90730 2.21946 2.22268 Beta virt. eigenvalues -- 2.54917 2.65914 2.76848 2.79514 3.05805 Beta virt. eigenvalues -- 3.26743 3.32679 3.33048 3.80151 4.01911 Beta virt. eigenvalues -- 23.72354 Condensed to atoms (all electrons): 1 2 3 1 C 5.525845 0.371158 0.371158 2 H 0.371158 0.522677 -0.027914 3 H 0.371158 -0.027914 0.522677 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.114712 -0.021667 -0.021667 2 H -0.021667 -0.024791 0.010770 3 H -0.021667 0.010770 -0.024791 Mulliken charges and spin densities: 1 2 1 C -0.268160 2.071377 2 H 0.134080 -0.035688 3 H 0.134080 -0.035688 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.5695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6581 Tot= 0.6581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4390 YY= -5.9245 ZZ= -7.9003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0177 YY= 1.4967 ZZ= -0.4790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1408 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3970 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6584 YYYY= -13.8972 ZZZZ= -11.6790 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8206 XXZZ= -3.9014 YYZZ= -4.4727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.148123927354D+00 E-N=-1.029424999808D+02 KE= 3.899621377367D+01 Symmetry A1 KE= 3.580923515358D+01 Symmetry A2 KE= 1.022738512875D-34 Symmetry B1 KE= 1.166998744812D+00 Symmetry B2 KE= 2.019979875275D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39644 222.83459 79.51292 74.32962 2 H(1) -0.00603 -13.47644 -4.80873 -4.49526 3 H(1) -0.00603 -13.47644 -4.80873 -4.49526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.692458 -1.125627 0.433169 2 Atom -0.062279 0.117100 -0.054821 3 Atom -0.062279 0.117100 -0.054821 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.078409 3 Atom 0.000000 0.000000 0.078409 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1256 -151.048 -53.898 -50.384 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4332 58.127 20.741 19.389 0.0000 0.0000 1.0000 Bcc 0.6925 92.921 33.157 30.995 1.0000 0.0000 0.0000 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 0.3614 0.9324 2 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 -0.3614 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 -0.3614 0.9324 3 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 0.3614 --------------------------------------------------------------------------------- B after Tr= -0.175395 0.000000 -0.142375 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 Variables: B1=1.0794427 B2=1.0794427 A1=134.96873981 1\1\GINC-COMPUTE-0-3\FOpt\UB3LYP\6-311+G(2d,p)\C1H2(3)\ZDANOVSKAIA\31- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Triplet Methylene\\0,3\C,0.1485036907,0.,0.1205462899\H,-0.1590132131,0.,1.15 5258765\H,1.097883592,0.,-0.393140731\\Version=EM64L-G09RevD.01\State= 3-B1\HF=-39.1666998\S2=2.005342\S2-1=0.\S2A=2.000007\RMSD=3.280e-09\RM SF=1.916e-04\Dipole=0.2010206,0.,0.1631764\Quadrupole=0.227304,-0.7566 258,0.5293218,0.,-0.7187766,0.\PG=C02V [C2(C1),SGV(H2)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 25.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:48:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=2,140=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-13362/125032/Gau-8561.chk" ----------------- Triplet Methylene ----------------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. C,0,0.1485036907,0.,0.1205462899 H,0,-0.1590132131,0.,1.155258765 H,0,1.097883592,0.,-0.393140731 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 134.9687 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 0.148504 0.000000 0.120546 2 1 0 -0.159013 0.000000 1.155259 3 1 0 1.097884 0.000000 -0.393141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.079443 0.000000 3 H 1.079443 1.994325 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.103339 2 1 0 0.000000 0.997162 -0.310018 3 1 0 0.000000 -0.997162 -0.310018 --------------------------------------------------------------------- Rotational constants (GHZ): 1713.8930681 252.1566113 219.8161485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1481239274 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 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= 39 RedAO= T EigKep= 1.53D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125032/Gau-8561.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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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(UB3LYP) = -39.1666997813 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0044 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 5 NBE= 3 NFC= 0 NFV= 0 NROrb= 39 NOA= 5 NOB= 3 NVA= 34 NVB= 36 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1167666. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.09D-15 1.11D-08 XBig12= 1.37D+01 2.33D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.09D-15 1.11D-08 XBig12= 1.08D+00 6.85D-01. 9 vectors produced by pass 2 Test12= 3.09D-15 1.11D-08 XBig12= 1.14D-02 4.45D-02. 9 vectors produced by pass 3 Test12= 3.09D-15 1.11D-08 XBig12= 6.20D-05 3.07D-03. 9 vectors produced by pass 4 Test12= 3.09D-15 1.11D-08 XBig12= 4.54D-07 2.72D-04. 9 vectors produced by pass 5 Test12= 3.09D-15 1.11D-08 XBig12= 1.05D-09 1.15D-05. 5 vectors produced by pass 6 Test12= 3.09D-15 1.11D-08 XBig12= 3.87D-12 4.51D-07. 1 vectors produced by pass 7 Test12= 3.09D-15 1.11D-08 XBig12= 3.53D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 12.07 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.21821 -0.68429 -0.46272 -0.28414 -0.25009 Alpha virt. eigenvalues -- 0.01754 0.05185 0.06843 0.07084 0.11839 Alpha virt. eigenvalues -- 0.17242 0.39715 0.42957 0.52305 0.52984 Alpha virt. eigenvalues -- 0.58835 0.59922 0.62838 0.63223 0.64986 Alpha virt. eigenvalues -- 0.91238 0.94215 1.60381 1.69262 1.84872 Alpha virt. eigenvalues -- 1.89467 2.20186 2.20418 2.53879 2.64195 Alpha virt. eigenvalues -- 2.68042 2.71499 3.01292 3.18502 3.18514 Alpha virt. eigenvalues -- 3.18567 3.74711 3.96592 23.69002 Beta occ. eigenvalues -- -10.18918 -0.60910 -0.44214 Beta virt. eigenvalues -- -0.09649 -0.07231 0.02627 0.05220 0.08937 Beta virt. eigenvalues -- 0.09553 0.13606 0.18549 0.41380 0.44497 Beta virt. eigenvalues -- 0.59318 0.59354 0.62382 0.62801 0.69741 Beta virt. eigenvalues -- 0.70376 0.70905 0.93335 0.97758 1.61737 Beta virt. eigenvalues -- 1.70958 1.86485 1.90730 2.21946 2.22268 Beta virt. eigenvalues -- 2.54917 2.65914 2.76848 2.79514 3.05805 Beta virt. eigenvalues -- 3.26743 3.32679 3.33048 3.80151 4.01911 Beta virt. eigenvalues -- 23.72354 Condensed to atoms (all electrons): 1 2 3 1 C 5.525845 0.371158 0.371158 2 H 0.371158 0.522677 -0.027914 3 H 0.371158 -0.027914 0.522677 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.114712 -0.021667 -0.021667 2 H -0.021667 -0.024791 0.010770 3 H -0.021667 0.010770 -0.024791 Mulliken charges and spin densities: 1 2 1 C -0.268160 2.071377 2 H 0.134080 -0.035688 3 H 0.134080 -0.035688 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 APT charges: 1 1 C -0.183328 2 H 0.091664 3 H 0.091664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 24.5695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6581 Tot= 0.6581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4390 YY= -5.9245 ZZ= -7.9003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0177 YY= 1.4967 ZZ= -0.4790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1408 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3970 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6584 YYYY= -13.8972 ZZZZ= -11.6790 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8206 XXZZ= -3.9014 YYZZ= -4.4727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.148123927354D+00 E-N=-1.029424999837D+02 KE= 3.899621377391D+01 Symmetry A1 KE= 3.580923514787D+01 Symmetry A2 KE= 6.858043190981D-35 Symmetry B1 KE= 1.166998753044D+00 Symmetry B2 KE= 2.019979872999D+00 Exact polarizability: 11.647 0.000 13.609 0.000 0.000 10.954 Approx polarizability: 12.811 0.000 15.993 0.000 0.000 12.445 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39644 222.83461 79.51293 74.32962 2 H(1) -0.00603 -13.47646 -4.80873 -4.49526 3 H(1) -0.00603 -13.47646 -4.80873 -4.49526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.692458 -1.125627 0.433169 2 Atom -0.062279 0.117100 -0.054821 3 Atom -0.062279 0.117100 -0.054821 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.078409 3 Atom 0.000000 0.000000 0.078409 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1256 -151.048 -53.898 -50.384 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4332 58.127 20.741 19.389 0.0000 0.0000 1.0000 Bcc 0.6925 92.921 33.157 30.995 1.0000 0.0000 0.0000 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 0.3614 0.9324 2 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 -0.3614 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 -0.3614 0.9324 3 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 0.3614 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0003 0.0009 0.0012 57.5407 63.8899 90.4043 Low frequencies --- 1058.2145 3115.9308 3354.7873 Diagonal vibrational polarizability: 0.0000000 0.0018057 0.2652264 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 A1 A1 B2 Frequencies -- 1058.2145 3115.9308 3354.7873 Red. masses -- 1.1369 1.0265 1.1386 Frc consts -- 0.7501 5.8718 7.5499 IR Inten -- 10.9637 0.6312 0.7552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.11 0.00 2 1 0.00 -0.28 -0.65 0.00 0.66 -0.25 0.00 -0.65 0.27 3 1 0.00 0.28 -0.65 0.00 -0.66 -0.25 0.00 -0.65 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 14.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1.05301 7.15722 8.21023 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 82.25380 12.10159 10.54950 Rotational constants (GHZ): 1713.89307 252.15661 219.81615 Zero-point vibrational energy 45033.0 (Joules/Mol) 10.76315 (Kcal/Mol) Vibrational temperatures: 1522.53 4483.12 4826.78 (Kelvin) Zero-point correction= 0.017152 (Hartree/Particle) Thermal correction to Energy= 0.020014 Thermal correction to Enthalpy= 0.020958 Thermal correction to Gibbs Free Energy= -0.001203 Sum of electronic and zero-point Energies= -39.149548 Sum of electronic and thermal Energies= -39.146686 Sum of electronic and thermal Enthalpies= -39.145741 Sum of electronic and thermal Free Energies= -39.167903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.559 6.279 46.642 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 33.861 Rotational 0.889 2.981 10.524 Vibrational 10.782 0.318 0.074 Q Log10(Q) Ln(Q) Total Bot 0.357506D+01 0.553283 1.273981 Total V=0 0.277151D+09 8.442717 19.440074 Vib (Bot) 0.129779D-07 -7.886795 -18.160017 Vib (V=0) 0.100609D+01 0.002639 0.006075 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.206241D+07 6.314375 14.539386 Rotational 0.445227D+02 1.648582 3.796000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284693 0.000000000 0.000231097 2 1 0.000017475 0.000000000 -0.000312436 3 1 -0.000302168 0.000000000 0.000081339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312436 RMS 0.000191572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304468 RMS 0.000262759 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. The second derivative matrix: R1 R2 A1 R1 0.36892 R2 -0.00649 0.36892 A1 0.01479 0.01479 0.07863 ITU= 0 Eigenvalues --- 0.07710 0.36396 0.37541 Angle between quadratic step and forces= 40.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115608 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03985 -0.00030 0.00000 -0.00093 -0.00093 2.03892 R2 2.03985 -0.00030 0.00000 -0.00093 -0.00093 2.03892 A1 2.35565 0.00015 0.00000 0.00222 0.00222 2.35787 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000263 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-4.473517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0794 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 134.9687 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\UB3LYP\6-311+G(2d,p)\C1H2(3)\ZDANOVSKAIA\31- May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-3 11+G(2d,p) Freq\\Triplet Methylene\\0,3\C,0.1485036907,0.,0.1205462899 \H,-0.1590132131,0.,1.155258765\H,1.097883592,0.,-0.393140731\\Version =EM64L-G09RevD.01\State=3-B1\HF=-39.1666998\S2=2.005342\S2-1=0.\S2A=2. 000007\RMSD=3.285e-10\RMSF=1.916e-04\ZeroPoint=0.0171522\Thermal=0.020 0141\Dipole=0.2010206,0.,0.1631764\DipoleDeriv=-0.1159027,0.,-0.031860 8,0.,-0.3315645,0.,-0.0318608,0.,-0.1025153,0.089269,0.,-0.0114669,0., 0.1657823,0.,0.0301686,0.,0.01994,0.0266337,0.,0.0433277,0.,0.1657823, 0.,0.0016922,0.,0.0825753\Polar=12.0087169,0.,11.64652,-1.2993159,0.,1 2.5546676\PG=C02V [C2(C1),SGV(H2)]\NImag=0\\0.34524123,0.,0.00053377,- 0.23991939,0.,0.44605133,-0.05652208,0.,0.08144885,0.05141323,0.,-0.00 026688,0.,0.,0.00019658,0.10968789,0.,-0.33912420,-0.10163233,0.,0.336 56332,-0.28871915,0.,0.15847054,0.00510885,0.,-0.00805556,0.28361030,0 .,-0.00026688,0.,0.,0.00007030,0.,0.,0.00019658,0.13023150,0.,-0.10692 713,0.02018349,0.,0.00256088,-0.15041498,0.,0.10436625\\-0.00028469,0. ,-0.00023110,-0.00001747,0.,0.00031244,0.00030217,0.,-0.00008134\\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 14.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:48:56 2017.