Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556639/Gau-12507.inp" -scrdir="/scratch/webmo-13362/556639/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12508. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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=2,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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 transition state with freq Cs ----------------------------------------------------------------- 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 1.54946 B2 1.09709 B3 1.09426 B4 1.10191 B5 1.54946 B6 1.09426 B7 1.09709 B8 1.10191 B9 1.94158 B10 1.17269 B11 1.25766 A1 113.3844 A2 109.15553 A3 108.12488 A4 112.01409 A5 109.15553 A6 113.3844 A7 108.12488 A8 97.71976 A9 149.22777 A10 117.06617 D1 121.89124 D2 -120.95722 D3 49.86181 D4 -171.75305 D5 -49.86181 D6 71.09542 D7 -51.73505 D8 162.01905 D9 -170.87095 Add virtual bond connecting atoms C10 and C1 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5495 estimate D2E/DX2 ! ! R2 R(1,6) 1.5495 estimate D2E/DX2 ! ! R3 R(1,10) 1.9416 estimate D2E/DX2 ! ! R4 R(1,12) 1.2577 estimate D2E/DX2 ! ! R5 R(2,3) 1.0971 estimate D2E/DX2 ! ! R6 R(2,4) 1.0943 estimate D2E/DX2 ! ! R7 R(2,5) 1.1019 estimate D2E/DX2 ! ! R8 R(6,7) 1.0943 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.1019 estimate D2E/DX2 ! ! R11 R(10,11) 1.1727 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0141 estimate D2E/DX2 ! ! A2 A(2,1,10) 97.7198 estimate D2E/DX2 ! ! A3 A(2,1,12) 117.0662 estimate D2E/DX2 ! ! A4 A(6,1,10) 97.7198 estimate D2E/DX2 ! ! A5 A(6,1,12) 117.0662 estimate D2E/DX2 ! ! A6 A(10,1,12) 111.6237 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3844 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.1555 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.1249 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.1371 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.9806 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9152 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.1555 estimate D2E/DX2 ! ! A14 A(1,6,8) 113.3844 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.1249 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.1371 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.9152 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9806 estimate D2E/DX2 ! ! A19 L(1,10,11,4,-1) 180.3594 estimate D2E/DX2 ! ! A20 L(1,10,11,4,-2) 194.3498 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 49.8618 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 171.7531 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -71.0954 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -51.7351 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 70.1562 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -172.6923 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -170.871 estimate D2E/DX2 ! ! D8 D(12,1,2,4) -48.9797 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 68.1718 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -171.7531 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -49.8618 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 71.0954 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -70.1562 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 51.7351 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 172.6923 estimate D2E/DX2 ! ! D16 D(12,1,6,7) 48.9797 estimate D2E/DX2 ! ! D17 D(12,1,6,8) 170.871 estimate D2E/DX2 ! ! D18 D(12,1,6,9) -68.1718 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 59 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.549461 3 1 0 1.006979 0.000000 1.984895 4 1 0 -0.546099 0.877643 1.908525 5 1 0 -0.538697 -0.898061 1.892255 6 6 0 0.926011 -1.098187 -0.580792 7 1 0 1.006767 -0.963951 -1.663782 8 1 0 1.931618 -1.096560 -0.142202 9 1 0 0.455441 -2.077042 -0.394722 10 6 0 1.191518 1.510622 -0.260808 11 7 0 1.742736 2.508535 -0.535639 12 8 0 -1.105740 0.177686 -0.572260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549461 0.000000 3 H 2.225716 1.097091 0.000000 4 H 2.170472 1.094262 1.785536 0.000000 5 H 2.162715 1.101914 1.790031 1.775794 0.000000 6 C 1.549461 2.569337 2.792010 3.502530 2.881212 7 H 2.170472 3.502530 3.773863 4.308624 3.877912 8 H 2.225716 2.792010 2.565530 3.773863 3.206380 9 H 2.162715 2.881212 3.206380 3.877912 2.758364 10 C 1.941576 2.641736 2.712787 2.850611 3.664844 11 N 3.101094 3.698313 3.631415 3.724582 4.764924 12 O 1.257662 2.399153 3.321776 2.637695 2.748200 6 7 8 9 10 6 C 0.000000 7 H 1.094262 0.000000 8 H 1.097091 1.785536 0.000000 9 H 1.101914 1.775794 1.790031 0.000000 10 C 2.641736 2.850611 2.712787 3.664844 0.000000 11 N 3.698313 3.724582 3.631415 4.764924 1.172691 12 O 2.399153 2.637695 3.321776 2.748200 2.674157 11 12 11 N 0.000000 12 O 3.680763 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 -0.545213 0.189717 -0.000000 2 6 0 -0.857653 -0.618268 1.284668 3 1 0 -0.421552 -1.624956 1.282765 4 1 0 -0.485863 -0.067904 2.154312 5 1 0 -1.952304 -0.702073 1.379182 6 6 0 -0.857653 -0.618268 -1.284668 7 1 0 -0.485863 -0.067904 -2.154312 8 1 0 -0.421552 -1.624956 -1.282765 9 1 0 -1.952304 -0.702073 -1.379182 10 6 0 1.380887 -0.054941 0.000000 11 7 0 2.551209 0.019546 0.000000 12 8 0 -0.857653 1.407951 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8891918 2.4950407 2.3904506 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 209.5676235935 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= 2.25D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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=24932737. 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) = -285.993191046 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0089 ********************************************************************** 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 -- -18.87929 -14.09957 -10.08478 -10.01245 -10.01244 Alpha occ. eigenvalues -- -9.97657 -0.78573 -0.66081 -0.57267 -0.52498 Alpha occ. eigenvalues -- -0.35625 -0.29031 -0.25843 -0.25839 -0.23077 Alpha occ. eigenvalues -- -0.19406 -0.18978 -0.18063 -0.14205 -0.10695 Alpha occ. eigenvalues -- -0.10534 -0.03860 -0.02136 Alpha virt. eigenvalues -- 0.22667 0.25483 0.26034 0.27070 0.30417 Alpha virt. eigenvalues -- 0.32032 0.33062 0.34110 0.35257 0.38311 Alpha virt. eigenvalues -- 0.44263 0.53805 0.56623 0.67036 0.72187 Alpha virt. eigenvalues -- 0.73068 0.74908 0.77697 0.81141 0.85460 Alpha virt. eigenvalues -- 0.85650 0.88508 0.90495 0.91295 0.93380 Alpha virt. eigenvalues -- 0.98666 1.03642 1.04256 1.04989 1.06278 Alpha virt. eigenvalues -- 1.06779 1.07591 1.10428 1.11594 1.14385 Alpha virt. eigenvalues -- 1.14999 1.26074 1.29666 1.43741 1.50576 Alpha virt. eigenvalues -- 1.59527 1.61936 1.63470 1.72933 1.77365 Alpha virt. eigenvalues -- 1.77648 1.79461 1.82614 1.93680 1.98895 Alpha virt. eigenvalues -- 2.00164 2.02688 2.06803 2.08410 2.18536 Alpha virt. eigenvalues -- 2.18570 2.22527 2.28058 2.31448 2.39402 Alpha virt. eigenvalues -- 2.39723 2.42967 2.44042 2.46831 2.69254 Alpha virt. eigenvalues -- 2.71246 2.77717 2.83395 2.88310 2.89844 Alpha virt. eigenvalues -- 3.06597 3.15830 3.19219 4.07815 4.15124 Alpha virt. eigenvalues -- 4.33251 4.42613 4.45626 4.76639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463217 0.294163 -0.009217 -0.018723 -0.024809 0.294163 2 C 0.294163 5.434973 0.297278 0.348638 0.320139 -0.122504 3 H -0.009217 0.297278 0.657036 -0.026861 -0.032262 0.005951 4 H -0.018723 0.348638 -0.026861 0.592377 -0.032089 0.007264 5 H -0.024809 0.320139 -0.032262 -0.032089 0.676423 -0.005420 6 C 0.294163 -0.122504 0.005951 0.007264 -0.005420 5.434973 7 H -0.018723 0.007264 -0.000282 -0.000234 -0.000155 0.348638 8 H -0.009217 0.005951 -0.001013 -0.000282 0.000251 0.297278 9 H -0.024809 -0.005420 0.000251 -0.000155 0.005382 0.320139 10 C 0.120104 -0.055614 0.006817 -0.003765 0.005553 -0.055614 11 N -0.027885 0.000783 -0.000478 0.000475 -0.000095 0.000783 12 O 0.532611 -0.083935 0.004116 0.006043 0.001725 -0.083935 7 8 9 10 11 12 1 C -0.018723 -0.009217 -0.024809 0.120104 -0.027885 0.532611 2 C 0.007264 0.005951 -0.005420 -0.055614 0.000783 -0.083935 3 H -0.000282 -0.001013 0.000251 0.006817 -0.000478 0.004116 4 H -0.000234 -0.000282 -0.000155 -0.003765 0.000475 0.006043 5 H -0.000155 0.000251 0.005382 0.005553 -0.000095 0.001725 6 C 0.348638 0.297278 0.320139 -0.055614 0.000783 -0.083935 7 H 0.592377 -0.026861 -0.032089 -0.003765 0.000475 0.006043 8 H -0.026861 0.657036 -0.032262 0.006817 -0.000478 0.004116 9 H -0.032089 -0.032262 0.676423 0.005553 -0.000095 0.001725 10 C -0.003765 0.006817 0.005553 5.233014 0.765161 -0.049471 11 N 0.000475 -0.000478 -0.000095 0.765161 6.831754 0.000080 12 O 0.006043 0.004116 0.001725 -0.049471 0.000080 8.283975 Mulliken charges: 1 1 C 0.429125 2 C -0.441714 3 H 0.098663 4 H 0.127311 5 H 0.085358 6 C -0.441714 7 H 0.127311 8 H 0.098663 9 H 0.085358 10 C 0.025211 11 N -0.570479 12 O -0.623095 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.429125 2 C -0.130382 6 C -0.130382 10 C 0.025211 11 N -0.570479 12 O -0.623095 Electronic spatial extent (au): = 624.3558 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8948 Y= -2.9593 Z= -0.0000 Tot= 4.8915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3541 YY= -44.9811 ZZ= -39.5599 XY= 2.7819 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7224 YY= 2.6506 ZZ= 8.0718 XY= 2.7819 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.8122 YYY= -2.6057 ZZZ= -0.0000 XYY= 4.9549 XXY= -0.3314 XXZ= -0.0000 XZZ= 1.0516 YZZ= 4.8512 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.2178 YYYY= -175.4151 ZZZZ= -229.2272 XXXY= -4.3958 XXXZ= -0.0000 YYYX= 0.8285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.6018 XXZZ= -119.0817 YYZZ= -68.1810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.1695 N-N= 2.095676235935D+02 E-N=-1.095613454021D+03 KE= 2.834836025834D+02 Symmetry A' KE= 2.350954654118D+02 Symmetry A" KE= 4.838813717158D+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 0.000095733 0.000133425 -0.000027168 2 6 -0.000041354 -0.000091868 -0.000037067 3 1 -0.000004210 0.000000005 0.000003619 4 1 0.000001533 -0.000009359 -0.000017173 5 1 -0.000003398 -0.000002494 0.000029902 6 6 -0.000081067 -0.000044771 0.000054291 7 1 -0.000012012 0.000006704 0.000013986 8 1 -0.000000952 -0.000003859 -0.000003877 9 1 0.000014587 -0.000023823 -0.000011471 10 6 -0.000043391 0.000113398 -0.000077321 11 7 0.000047753 -0.000014003 0.000027977 12 8 0.000026778 -0.000063356 0.000044302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133425 RMS 0.000048328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095249 RMS 0.000032450 Search for a saddle point. Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.03897 0.05263 0.05263 Eigenvalues --- 0.05858 0.05858 0.08765 0.10050 0.12562 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20026 0.25000 0.25000 0.25000 Eigenvalues --- 0.27697 0.27697 0.33471 0.33471 0.34006 Eigenvalues --- 0.34006 0.34325 0.34325 0.80469 1.19836 Eigenvectors required to have negative eigenvalues: D17 D18 D14 D11 D15 1 -0.26218 -0.26218 -0.26218 -0.26218 -0.26218 D12 D16 D13 D10 D6 1 -0.26218 -0.26218 -0.26218 -0.26218 -0.20584 RFO step: Lambda0=2.300010295D-03 Lambda=-6.34271601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091563 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 3.45D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92806 -0.00002 0.00000 -0.00008 -0.00012 2.92793 R2 2.92806 -0.00002 0.00000 -0.00007 -0.00012 2.92793 R3 3.66905 0.00009 0.00000 0.00089 0.00089 3.66994 R4 2.37664 -0.00005 0.00000 -0.00007 -0.00007 2.37657 R5 2.07320 -0.00000 0.00000 -0.00001 -0.00001 2.07319 R6 2.06785 -0.00002 0.00000 -0.00005 -0.00005 2.06781 R7 2.08232 0.00001 0.00000 0.00004 0.00004 2.08236 R8 2.06785 -0.00001 0.00000 -0.00004 -0.00005 2.06781 R9 2.07320 -0.00000 0.00000 -0.00001 -0.00001 2.07319 R10 2.08232 0.00001 0.00000 0.00004 0.00004 2.08236 R11 2.21606 0.00000 0.00000 0.00000 0.00000 2.21607 A1 1.95501 -0.00006 0.00000 -0.00050 -0.00050 1.95451 A2 1.70553 0.00005 0.00000 0.00077 0.00083 1.70636 A3 2.04319 0.00000 0.00000 -0.00038 -0.00043 2.04276 A4 1.70553 0.00004 0.00000 0.00072 0.00083 1.70636 A5 2.04319 0.00000 0.00000 -0.00038 -0.00043 2.04276 A6 1.94820 -0.00001 0.00000 0.00029 0.00029 1.94849 A7 1.97893 0.00001 0.00000 0.00004 0.00005 1.97898 A8 1.90512 -0.00003 0.00000 -0.00022 -0.00023 1.90489 A9 1.88714 0.00004 0.00000 0.00030 0.00030 1.88744 A10 1.90480 0.00001 0.00000 -0.00001 -0.00001 1.90480 A11 1.90207 -0.00002 0.00000 -0.00004 -0.00004 1.90203 A12 1.88348 -0.00001 0.00000 -0.00008 -0.00008 1.88340 A13 1.90512 -0.00003 0.00000 -0.00021 -0.00023 1.90489 A14 1.97893 0.00000 0.00000 0.00003 0.00005 1.97898 A15 1.88714 0.00004 0.00000 0.00030 0.00030 1.88744 A16 1.90480 0.00001 0.00000 -0.00002 -0.00001 1.90480 A17 1.88348 -0.00001 0.00000 -0.00007 -0.00008 1.88340 A18 1.90207 -0.00002 0.00000 -0.00004 -0.00004 1.90203 A19 3.14787 0.00001 0.00000 0.00002 0.00002 3.14789 A20 3.39204 -0.00010 0.00000 -0.00038 -0.00037 3.39167 D1 0.87025 0.00005 0.00000 0.00062 0.00080 0.87105 D2 2.99766 0.00004 0.00000 0.00048 0.00065 2.99831 D3 -1.24085 0.00004 0.00000 0.00043 0.00060 -1.24025 D4 -0.90295 -0.00001 0.00000 -0.00041 -0.00037 -0.90331 D5 1.22446 -0.00001 0.00000 -0.00055 -0.00051 1.22394 D6 -3.01405 -0.00002 0.00000 -0.00060 -0.00056 -3.01461 D7 -2.98226 -0.00002 0.00000 -0.00110 -0.00107 -2.98333 D8 -0.85486 -0.00003 0.00000 -0.00124 -0.00122 -0.85607 D9 1.18982 -0.00003 0.00000 -0.00129 -0.00127 1.18855 D10 -2.99766 -0.00004 0.00000 -0.00215 -0.00065 -2.99831 D11 -0.87025 -0.00005 0.00000 -0.00231 -0.00080 -0.87105 D12 1.24085 -0.00004 0.00000 -0.00213 -0.00060 1.24025 D13 -1.22446 0.00002 0.00000 -0.00109 0.00051 -1.22394 D14 0.90295 0.00001 0.00000 -0.00125 0.00037 0.90331 D15 3.01405 0.00002 0.00000 -0.00107 0.00056 3.01461 D16 0.85486 0.00003 0.00000 -0.00044 0.00122 0.85607 D17 2.98226 0.00002 0.00000 -0.00060 0.00107 2.98333 D18 -1.18982 0.00003 0.00000 -0.00041 0.00127 -1.18855 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-3.051768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000425 0.000547 -0.000097 2 6 0 -0.000122 -0.000425 1.549298 3 1 0 1.006678 -0.000900 1.985135 4 1 0 -0.546075 0.877233 1.908470 5 1 0 -0.539253 -0.898415 1.891660 6 6 0 0.925693 -1.098379 -0.580502 7 1 0 1.006624 -0.964164 -1.663456 8 1 0 1.931262 -1.097394 -0.141834 9 1 0 0.454565 -2.077017 -0.394581 10 6 0 1.191939 1.511728 -0.261195 11 7 0 1.743292 2.509591 -0.535942 12 8 0 -1.105481 0.177662 -0.572136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549396 0.000000 3 H 2.225689 1.097087 0.000000 4 H 2.170223 1.094236 1.785508 0.000000 5 H 2.162899 1.101935 1.790021 1.775741 0.000000 6 C 1.549396 2.568791 2.791686 3.502017 2.880563 7 H 2.170223 3.502017 3.773605 4.308163 3.877230 8 H 2.225689 2.791686 2.565375 3.773605 3.205953 9 H 2.162899 2.880563 3.205953 3.877230 2.757477 10 C 1.942047 2.643010 2.714473 2.851442 3.666143 11 N 3.101616 3.699717 3.633318 3.725714 4.766317 12 O 1.257628 2.398753 3.321556 2.637373 2.747517 6 7 8 9 10 6 C 0.000000 7 H 1.094236 0.000000 8 H 1.097087 1.785508 0.000000 9 H 1.101935 1.775741 1.790021 0.000000 10 C 2.643010 2.851442 2.714473 3.666143 0.000000 11 N 3.699717 3.725714 3.633318 4.766317 1.172692 12 O 2.398753 2.637373 3.321556 2.747517 2.674800 11 12 11 N 0.000000 12 O 3.681673 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 -0.544845 0.189495 0.000000 2 6 0 -0.858175 -0.618453 1.284395 3 1 0 -0.422406 -1.625282 1.282687 4 1 0 -0.486446 -0.068166 2.154082 5 1 0 -1.952886 -0.701927 1.378738 6 6 0 -0.858175 -0.618453 -1.284395 7 1 0 -0.486446 -0.068166 -2.154082 8 1 0 -0.422406 -1.625282 -1.282687 9 1 0 -1.952886 -0.701927 -1.378738 10 6 0 1.381832 -0.054359 -0.000000 11 7 0 2.552149 0.020236 -0.000000 12 8 0 -0.858175 1.407465 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908022 2.4935631 2.3892000 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 209.5528424401 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= 2.25D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/556639/Gau-12508.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000097 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=24932737. 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) = -285.993191179 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0089 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 -0.000050855 -0.000160643 0.000060708 2 6 0.000010805 0.000046315 0.000011902 3 1 0.000008660 0.000009049 0.000015525 4 1 -0.000006445 0.000006512 0.000017983 5 1 0.000016048 0.000010879 -0.000026172 6 6 0.000029380 0.000024286 -0.000030830 7 1 0.000007983 -0.000010599 -0.000015208 8 1 0.000018476 -0.000002593 -0.000007058 9 1 -0.000000410 0.000030398 0.000011690 10 6 -0.000067326 0.000002496 -0.000030553 11 7 0.000034104 -0.000024935 0.000027679 12 8 -0.000000419 0.000068834 -0.000035667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160643 RMS 0.000038963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082125 RMS 0.000023451 Search for a saddle point. Step number 2 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00129 0.00230 0.04948 0.05263 0.05524 Eigenvalues --- 0.05858 0.05867 0.08658 0.10360 0.12562 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16548 0.20026 0.24774 0.25000 0.25274 Eigenvalues --- 0.27697 0.27718 0.33471 0.33523 0.34006 Eigenvalues --- 0.34018 0.34325 0.34348 0.80495 1.19837 Eigenvectors required to have negative eigenvalues: D1 D4 D3 D6 D11 1 -0.24779 -0.24585 -0.24521 -0.24327 0.24186 D2 D14 D12 D5 D15 1 -0.24041 0.23956 0.23932 -0.23848 0.23702 RFO step: Lambda0=1.290539307D-03 Lambda=-1.84551181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034614 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.54D-04 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92793 0.00002 0.00000 0.00006 0.00008 2.92802 R2 2.92793 0.00002 0.00000 0.00006 0.00008 2.92802 R3 3.66994 -0.00003 0.00000 -0.00023 -0.00023 3.66971 R4 2.37657 0.00003 0.00000 0.00003 0.00003 2.37660 R5 2.07319 0.00001 0.00000 0.00003 0.00003 2.07323 R6 2.06781 0.00001 0.00000 0.00003 0.00003 2.06783 R7 2.08236 -0.00002 0.00000 -0.00006 -0.00006 2.08230 R8 2.06781 0.00001 0.00000 0.00003 0.00003 2.06783 R9 2.07319 0.00001 0.00000 0.00003 0.00003 2.07323 R10 2.08236 -0.00002 0.00000 -0.00006 -0.00006 2.08230 R11 2.21607 -0.00001 0.00000 -0.00001 -0.00001 2.21606 A1 1.95451 0.00005 0.00000 0.00027 0.00027 1.95478 A2 1.70636 -0.00002 0.00000 -0.00025 -0.00028 1.70608 A3 2.04276 -0.00000 0.00000 0.00014 0.00015 2.04290 A4 1.70636 -0.00003 0.00000 -0.00030 -0.00028 1.70608 A5 2.04276 -0.00000 0.00000 0.00014 0.00015 2.04290 A6 1.94849 -0.00000 0.00000 -0.00022 -0.00022 1.94827 A7 1.97898 0.00002 0.00000 0.00010 0.00009 1.97907 A8 1.90489 0.00002 0.00000 0.00011 0.00012 1.90501 A9 1.88744 -0.00003 0.00000 -0.00019 -0.00019 1.88725 A10 1.90480 -0.00002 0.00000 -0.00003 -0.00003 1.90476 A11 1.90203 0.00001 0.00000 0.00000 0.00000 1.90204 A12 1.88340 0.00000 0.00000 0.00000 0.00000 1.88340 A13 1.90489 0.00002 0.00000 0.00012 0.00012 1.90501 A14 1.97898 0.00002 0.00000 0.00009 0.00009 1.97907 A15 1.88744 -0.00003 0.00000 -0.00018 -0.00019 1.88725 A16 1.90480 -0.00002 0.00000 -0.00005 -0.00003 1.90476 A17 1.88340 0.00000 0.00000 0.00001 0.00000 1.88340 A18 1.90203 0.00001 0.00000 0.00000 0.00000 1.90204 A19 3.14789 0.00001 0.00000 0.00002 0.00002 3.14790 A20 3.39167 -0.00008 0.00000 -0.00027 -0.00028 3.39139 D1 0.87105 -0.00003 0.00000 -0.00068 -0.00068 0.87037 D2 2.99831 -0.00002 0.00000 -0.00057 -0.00058 2.99773 D3 -1.24025 -0.00002 0.00000 -0.00061 -0.00062 -1.24086 D4 -0.90331 0.00000 0.00000 -0.00030 -0.00032 -0.90363 D5 1.22394 0.00001 0.00000 -0.00019 -0.00021 1.22373 D6 -3.01461 0.00001 0.00000 -0.00023 -0.00025 -3.01486 D7 -2.98333 0.00002 0.00000 0.00007 0.00007 -2.98327 D8 -0.85607 0.00003 0.00000 0.00017 0.00017 -0.85590 D9 1.18855 0.00003 0.00000 0.00013 0.00014 1.18869 D10 -2.99831 0.00002 0.00000 0.00076 0.00058 -2.99773 D11 -0.87105 0.00002 0.00000 0.00085 0.00068 -0.87037 D12 1.24025 0.00002 0.00000 0.00078 0.00062 1.24086 D13 -1.22394 -0.00001 0.00000 0.00041 0.00021 -1.22373 D14 0.90331 -0.00000 0.00000 0.00050 0.00032 0.90363 D15 3.01461 -0.00001 0.00000 0.00043 0.00025 3.01486 D16 0.85607 -0.00003 0.00000 0.00002 -0.00017 0.85590 D17 2.98333 -0.00002 0.00000 0.00010 -0.00007 2.98327 D18 -1.18855 -0.00003 0.00000 0.00004 -0.00014 -1.18869 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-7.952331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5494 -DE/DX = 0.0 ! ! R3 R(1,10) 1.942 -DE/DX = 0.0 ! ! R4 R(1,12) 1.2576 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1019 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1727 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9852 -DE/DX = 0.0 ! ! A2 A(2,1,10) 97.7673 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.0413 -DE/DX = 0.0 ! ! A4 A(6,1,10) 97.7673 -DE/DX = 0.0 ! ! A5 A(6,1,12) 117.0413 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.6402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3872 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.1421 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1422 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1367 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.9785 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9109 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.1421 -DE/DX = 0.0 ! ! A14 A(1,6,8) 113.3872 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.1422 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1367 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9109 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9785 -DE/DX = 0.0 ! ! A19 L(1,10,11,4,-1) 180.3607 -DE/DX = 0.0 ! ! A20 L(1,10,11,4,-2) 194.3285 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 49.9076 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 171.7905 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -71.0609 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -51.7561 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 70.1268 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -172.7245 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -170.9324 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) -49.0495 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 68.0992 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -171.7905 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -49.9076 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 71.0609 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -70.1268 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 51.7561 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 172.7245 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) 49.0495 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 170.9324 -DE/DX = 0.0 ! ! D18 D(12,1,6,9) -68.0992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000425 0.000547 -0.000097 2 6 0 -0.000122 -0.000425 1.549298 3 1 0 1.006678 -0.000900 1.985135 4 1 0 -0.546075 0.877233 1.908470 5 1 0 -0.539253 -0.898415 1.891660 6 6 0 0.925693 -1.098379 -0.580502 7 1 0 1.006624 -0.964164 -1.663456 8 1 0 1.931262 -1.097394 -0.141834 9 1 0 0.454565 -2.077017 -0.394581 10 6 0 1.191939 1.511728 -0.261195 11 7 0 1.743292 2.509591 -0.535942 12 8 0 -1.105481 0.177662 -0.572136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549396 0.000000 3 H 2.225689 1.097087 0.000000 4 H 2.170223 1.094236 1.785508 0.000000 5 H 2.162899 1.101935 1.790021 1.775741 0.000000 6 C 1.549396 2.568791 2.791686 3.502017 2.880563 7 H 2.170223 3.502017 3.773605 4.308163 3.877230 8 H 2.225689 2.791686 2.565375 3.773605 3.205953 9 H 2.162899 2.880563 3.205953 3.877230 2.757477 10 C 1.942047 2.643010 2.714473 2.851442 3.666143 11 N 3.101616 3.699717 3.633318 3.725714 4.766317 12 O 1.257628 2.398753 3.321556 2.637373 2.747517 6 7 8 9 10 6 C 0.000000 7 H 1.094236 0.000000 8 H 1.097087 1.785508 0.000000 9 H 1.101935 1.775741 1.790021 0.000000 10 C 2.643010 2.851442 2.714473 3.666143 0.000000 11 N 3.699717 3.725714 3.633318 4.766317 1.172692 12 O 2.398753 2.637373 3.321556 2.747517 2.674800 11 12 11 N 0.000000 12 O 3.681673 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 -0.544845 0.189495 0.000000 2 6 0 -0.858175 -0.618453 1.284395 3 1 0 -0.422406 -1.625282 1.282687 4 1 0 -0.486446 -0.068166 2.154082 5 1 0 -1.952886 -0.701927 1.378738 6 6 0 -0.858175 -0.618453 -1.284395 7 1 0 -0.486446 -0.068166 -2.154082 8 1 0 -0.422406 -1.625282 -1.282687 9 1 0 -1.952886 -0.701927 -1.378738 10 6 0 1.381832 -0.054359 -0.000000 11 7 0 2.552149 0.020236 -0.000000 12 8 0 -0.858175 1.407465 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908022 2.4935631 2.3892000 ********************************************************************** 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 -- -18.87929 -14.09961 -10.08479 -10.01244 -10.01243 Alpha occ. eigenvalues -- -9.97664 -0.78577 -0.66084 -0.57267 -0.52498 Alpha occ. eigenvalues -- -0.35623 -0.29029 -0.25843 -0.25841 -0.23075 Alpha occ. eigenvalues -- -0.19413 -0.18972 -0.18065 -0.14207 -0.10699 Alpha occ. eigenvalues -- -0.10539 -0.03865 -0.02135 Alpha virt. eigenvalues -- 0.22664 0.25479 0.26021 0.27066 0.30416 Alpha virt. eigenvalues -- 0.32032 0.33062 0.34111 0.35256 0.38321 Alpha virt. eigenvalues -- 0.44260 0.53801 0.56631 0.67040 0.72168 Alpha virt. eigenvalues -- 0.73057 0.74914 0.77682 0.81136 0.85461 Alpha virt. eigenvalues -- 0.85650 0.88516 0.90476 0.91295 0.93371 Alpha virt. eigenvalues -- 0.98667 1.03640 1.04255 1.04985 1.06282 Alpha virt. eigenvalues -- 1.06774 1.07586 1.10420 1.11586 1.14375 Alpha virt. eigenvalues -- 1.14989 1.26078 1.29663 1.43711 1.50580 Alpha virt. eigenvalues -- 1.59526 1.61951 1.63474 1.72919 1.77365 Alpha virt. eigenvalues -- 1.77639 1.79456 1.82585 1.93676 1.98891 Alpha virt. eigenvalues -- 2.00170 2.02695 2.06818 2.08400 2.18534 Alpha virt. eigenvalues -- 2.18560 2.22522 2.28023 2.31454 2.39409 Alpha virt. eigenvalues -- 2.39720 2.42958 2.44037 2.46823 2.69300 Alpha virt. eigenvalues -- 2.71248 2.77696 2.83386 2.88292 2.89845 Alpha virt. eigenvalues -- 3.06579 3.15830 3.19197 4.07801 4.15084 Alpha virt. eigenvalues -- 4.33211 4.42628 4.45618 4.76624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463265 0.294241 -0.009224 -0.018745 -0.024779 0.294241 2 C 0.294241 5.434804 0.297174 0.348592 0.320311 -0.122577 3 H -0.009224 0.297174 0.657229 -0.026849 -0.032282 0.005949 4 H -0.018745 0.348592 -0.026849 0.592438 -0.032082 0.007271 5 H -0.024779 0.320311 -0.032282 -0.032082 0.676181 -0.005418 6 C 0.294241 -0.122577 0.005949 0.007271 -0.005418 5.434804 7 H -0.018745 0.007271 -0.000282 -0.000235 -0.000154 0.348592 8 H -0.009224 0.005949 -0.001015 -0.000282 0.000252 0.297174 9 H -0.024779 -0.005418 0.000252 -0.000154 0.005375 0.320311 10 C 0.120128 -0.055476 0.006825 -0.003750 0.005530 -0.055476 11 N -0.027855 0.000784 -0.000478 0.000473 -0.000095 0.000784 12 O 0.532446 -0.083979 0.004123 0.006049 0.001716 -0.083979 7 8 9 10 11 12 1 C -0.018745 -0.009224 -0.024779 0.120128 -0.027855 0.532446 2 C 0.007271 0.005949 -0.005418 -0.055476 0.000784 -0.083979 3 H -0.000282 -0.001015 0.000252 0.006825 -0.000478 0.004123 4 H -0.000235 -0.000282 -0.000154 -0.003750 0.000473 0.006049 5 H -0.000154 0.000252 0.005375 0.005530 -0.000095 0.001716 6 C 0.348592 0.297174 0.320311 -0.055476 0.000784 -0.083979 7 H 0.592438 -0.026849 -0.032082 -0.003750 0.000473 0.006049 8 H -0.026849 0.657229 -0.032282 0.006825 -0.000478 0.004123 9 H -0.032082 -0.032282 0.676181 0.005530 -0.000095 0.001716 10 C -0.003750 0.006825 0.005530 5.232814 0.765047 -0.049395 11 N 0.000473 -0.000478 -0.000095 0.765047 6.831752 0.000084 12 O 0.006049 0.004123 0.001716 -0.049395 0.000084 8.284068 Mulliken charges: 1 1 C 0.429030 2 C -0.441676 3 H 0.098577 4 H 0.127274 5 H 0.085444 6 C -0.441676 7 H 0.127274 8 H 0.098577 9 H 0.085444 10 C 0.025148 11 N -0.570395 12 O -0.623023 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.429030 2 C -0.130380 6 C -0.130380 10 C 0.025148 11 N -0.570395 12 O -0.623023 Electronic spatial extent (au): = 624.5455 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8961 Y= -2.9593 Z= 0.0000 Tot= 4.8926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3635 YY= -44.9786 ZZ= -39.5607 XY= 2.7788 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7292 YY= 2.6557 ZZ= 8.0736 XY= 2.7788 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.8631 YYY= -2.5968 ZZZ= 0.0000 XYY= 4.9524 XXY= -0.3495 XXZ= 0.0000 XZZ= 1.0464 YZZ= 4.8502 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.7322 YYYY= -175.3802 ZZZZ= -229.1671 XXXY= -4.4937 XXXZ= -0.0000 YYYX= 0.7576 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -111.6594 XXZZ= -119.1224 YYZZ= -68.1671 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.1893 N-N= 2.095528424401D+02 E-N=-1.095583188306D+03 KE= 2.834835099204D+02 Symmetry A' KE= 2.350948352000D+02 Symmetry A" KE= 4.838867472034D+01 B after Tr= -0.000236 -0.000477 0.000143 Rot= 1.000000 0.000007 -0.000008 -0.000016 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=1.54939564 B2=1.09708714 B3=1.09423612 B4=1.10193493 B5=1.54939564 B6=1.09423612 B7=1.09708714 B8=1.10193493 B9=1.94204696 B10=1.17269229 B11=1.25762784 A1=113.38719685 A2=109.14210596 A3=108.14215701 A4=111.98520088 A5=109.14210596 A6=113.38719685 A7=108.14215701 A8=97.76726242 A9=149.24712252 A10=117.04132355 D1=121.88289049 D2=-120.96848261 D3=49.90760617 D4=-171.79049666 D5=-49.90760617 D6=71.06087644 D7=-51.75606293 D8=162.04404947 D9=-170.93235544 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C4H6N1O1(1-)\BESSELMAN\01-Jan -2021\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connect ivity FREQ\\C4H6ON(-1) cyanohydrin intermediate transition state with freq Cs\\-1,1\C,0.0004254744,0.0005467174,-0.0000968917\C,-0.000121897 2,-0.000425168,1.5492983468\H,1.0066783065,-0.0009001764,1.9851346881\ H,-0.5460753456,0.8772328535,1.9084695121\H,-0.5392533673,-0.898415165 ,1.8916604686\C,0.9256925356,-1.0983788303,-0.5805022289\H,1.006624184 3,-0.96416438,-1.6634561735\H,1.9312616641,-1.0973938663,-0.1418338463 \H,0.4545651168,-2.0770170593,-0.3945808174\C,1.1919393865,1.511728013 6,-0.2611946998\N,1.7432919546,2.5095913907,-0.535942294\O,-1.10548115 92,0.177662009,-0.5721357576\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 285.9931912\RMSD=3.539e-09\RMSF=3.896e-05\Dipole=0.103515,-1.6897411,0 .9160919\Quadrupole=-1.8625736,-2.9109266,4.7735002,-5.859197,-0.39838 02,2.0480784\PG=CS [SG(C2N1O1),X(C2H6)]\\@ The archive entry for this job was punched. EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 11:06:50 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556639/Gau-12508.chk" ----------------------------------------------------------------- C4H6ON(-1) cyanohydrin intermediate transition state with freq Cs ----------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0004254744,0.0005467174,-0.0000968917 C,0,-0.0001218972,-0.000425168,1.5492983468 H,0,1.0066783065,-0.0009001764,1.9851346881 H,0,-0.5460753456,0.8772328535,1.9084695121 H,0,-0.5392533673,-0.898415165,1.8916604686 C,0,0.9256925356,-1.0983788303,-0.5805022289 H,0,1.0066241843,-0.96416438,-1.6634561735 H,0,1.9312616641,-1.0973938663,-0.1418338463 H,0,0.4545651168,-2.0770170593,-0.3945808174 C,0,1.1919393865,1.5117280136,-0.2611946998 N,0,1.7432919546,2.5095913907,-0.535942294 O,0,-1.1054811592,0.177662009,-0.5721357576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5494 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.942 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.2576 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1019 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1727 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9852 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 97.7673 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 117.0413 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 97.7673 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 117.0413 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 111.6402 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3872 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.1421 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.1422 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.1367 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.9785 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.9109 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.1421 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 113.3872 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.1422 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.1367 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9109 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9785 calculate D2E/DX2 analytically ! ! A19 L(1,10,11,4,-1) 180.3607 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,4,-2) 194.3285 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 49.9076 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 171.7905 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -71.0609 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -51.7561 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 70.1268 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -172.7245 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -170.9324 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) -49.0495 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 68.0992 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -171.7905 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -49.9076 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 71.0609 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -70.1268 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 51.7561 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 172.7245 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,7) 49.0495 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,8) 170.9324 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,9) -68.0992 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000425 0.000547 -0.000097 2 6 0 -0.000122 -0.000425 1.549298 3 1 0 1.006678 -0.000900 1.985135 4 1 0 -0.546075 0.877233 1.908470 5 1 0 -0.539253 -0.898415 1.891660 6 6 0 0.925693 -1.098379 -0.580502 7 1 0 1.006624 -0.964164 -1.663456 8 1 0 1.931262 -1.097394 -0.141834 9 1 0 0.454565 -2.077017 -0.394581 10 6 0 1.191939 1.511728 -0.261195 11 7 0 1.743292 2.509591 -0.535942 12 8 0 -1.105481 0.177662 -0.572136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549396 0.000000 3 H 2.225689 1.097087 0.000000 4 H 2.170223 1.094236 1.785508 0.000000 5 H 2.162899 1.101935 1.790021 1.775741 0.000000 6 C 1.549396 2.568791 2.791686 3.502017 2.880563 7 H 2.170223 3.502017 3.773605 4.308163 3.877230 8 H 2.225689 2.791686 2.565375 3.773605 3.205953 9 H 2.162899 2.880563 3.205953 3.877230 2.757477 10 C 1.942047 2.643010 2.714473 2.851442 3.666143 11 N 3.101616 3.699717 3.633318 3.725714 4.766317 12 O 1.257628 2.398753 3.321556 2.637373 2.747517 6 7 8 9 10 6 C 0.000000 7 H 1.094236 0.000000 8 H 1.097087 1.785508 0.000000 9 H 1.101935 1.775741 1.790021 0.000000 10 C 2.643010 2.851442 2.714473 3.666143 0.000000 11 N 3.699717 3.725714 3.633318 4.766317 1.172692 12 O 2.398753 2.637373 3.321556 2.747517 2.674800 11 12 11 N 0.000000 12 O 3.681673 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 -0.544845 0.189495 -0.000000 2 6 0 -0.858175 -0.618453 1.284395 3 1 0 -0.422406 -1.625282 1.282687 4 1 0 -0.486446 -0.068166 2.154082 5 1 0 -1.952886 -0.701927 1.378738 6 6 0 -0.858175 -0.618453 -1.284395 7 1 0 -0.486446 -0.068166 -2.154082 8 1 0 -0.422406 -1.625282 -1.282687 9 1 0 -1.952886 -0.701927 -1.378738 10 6 0 1.381832 -0.054359 0.000000 11 7 0 2.552149 0.020236 0.000000 12 8 0 -0.858175 1.407465 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908022 2.4935631 2.3892000 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 209.5528424401 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= 2.25D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/556639/Gau-12508.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=24932737. 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) = -285.993191179 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0089 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=24902607. 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= 6.74D+01 4.19D+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= 2.43D+01 1.65D+00. 27 vectors produced by pass 2 Test12= 6.73D-15 3.70D-09 XBig12= 4.79D-01 1.25D-01. 27 vectors produced by pass 3 Test12= 6.73D-15 3.70D-09 XBig12= 2.07D-03 7.36D-03. 27 vectors produced by pass 4 Test12= 6.73D-15 3.70D-09 XBig12= 5.43D-06 4.41D-04. 25 vectors produced by pass 5 Test12= 6.73D-15 3.70D-09 XBig12= 5.23D-09 1.09D-05. 6 vectors produced by pass 6 Test12= 6.73D-15 3.70D-09 XBig12= 4.46D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 6.73D-15 3.70D-09 XBig12= 3.24D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 53.81 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 -- -18.87929 -14.09961 -10.08479 -10.01244 -10.01243 Alpha occ. eigenvalues -- -9.97663 -0.78577 -0.66084 -0.57267 -0.52498 Alpha occ. eigenvalues -- -0.35623 -0.29029 -0.25843 -0.25841 -0.23075 Alpha occ. eigenvalues -- -0.19413 -0.18972 -0.18065 -0.14207 -0.10699 Alpha occ. eigenvalues -- -0.10539 -0.03865 -0.02135 Alpha virt. eigenvalues -- 0.22664 0.25479 0.26021 0.27066 0.30416 Alpha virt. eigenvalues -- 0.32032 0.33062 0.34111 0.35256 0.38321 Alpha virt. eigenvalues -- 0.44260 0.53801 0.56631 0.67040 0.72168 Alpha virt. eigenvalues -- 0.73057 0.74914 0.77682 0.81136 0.85461 Alpha virt. eigenvalues -- 0.85650 0.88516 0.90476 0.91295 0.93371 Alpha virt. eigenvalues -- 0.98667 1.03640 1.04255 1.04985 1.06282 Alpha virt. eigenvalues -- 1.06774 1.07586 1.10420 1.11586 1.14375 Alpha virt. eigenvalues -- 1.14989 1.26078 1.29663 1.43711 1.50580 Alpha virt. eigenvalues -- 1.59526 1.61951 1.63474 1.72919 1.77365 Alpha virt. eigenvalues -- 1.77639 1.79456 1.82585 1.93676 1.98891 Alpha virt. eigenvalues -- 2.00170 2.02695 2.06818 2.08400 2.18534 Alpha virt. eigenvalues -- 2.18560 2.22522 2.28023 2.31454 2.39409 Alpha virt. eigenvalues -- 2.39720 2.42958 2.44037 2.46823 2.69300 Alpha virt. eigenvalues -- 2.71248 2.77696 2.83386 2.88292 2.89845 Alpha virt. eigenvalues -- 3.06579 3.15830 3.19197 4.07801 4.15084 Alpha virt. eigenvalues -- 4.33211 4.42628 4.45618 4.76624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463265 0.294241 -0.009224 -0.018745 -0.024779 0.294241 2 C 0.294241 5.434804 0.297174 0.348592 0.320311 -0.122577 3 H -0.009224 0.297174 0.657229 -0.026849 -0.032282 0.005949 4 H -0.018745 0.348592 -0.026849 0.592438 -0.032082 0.007271 5 H -0.024779 0.320311 -0.032282 -0.032082 0.676181 -0.005418 6 C 0.294241 -0.122577 0.005949 0.007271 -0.005418 5.434804 7 H -0.018745 0.007271 -0.000282 -0.000235 -0.000154 0.348592 8 H -0.009224 0.005949 -0.001015 -0.000282 0.000252 0.297174 9 H -0.024779 -0.005418 0.000252 -0.000154 0.005375 0.320311 10 C 0.120128 -0.055476 0.006825 -0.003750 0.005530 -0.055476 11 N -0.027855 0.000784 -0.000478 0.000473 -0.000095 0.000784 12 O 0.532446 -0.083979 0.004123 0.006049 0.001716 -0.083979 7 8 9 10 11 12 1 C -0.018745 -0.009224 -0.024779 0.120128 -0.027855 0.532446 2 C 0.007271 0.005949 -0.005418 -0.055476 0.000784 -0.083979 3 H -0.000282 -0.001015 0.000252 0.006825 -0.000478 0.004123 4 H -0.000235 -0.000282 -0.000154 -0.003750 0.000473 0.006049 5 H -0.000154 0.000252 0.005375 0.005530 -0.000095 0.001716 6 C 0.348592 0.297174 0.320311 -0.055476 0.000784 -0.083979 7 H 0.592438 -0.026849 -0.032082 -0.003750 0.000473 0.006049 8 H -0.026849 0.657229 -0.032282 0.006825 -0.000478 0.004123 9 H -0.032082 -0.032282 0.676181 0.005530 -0.000095 0.001716 10 C -0.003750 0.006825 0.005530 5.232814 0.765047 -0.049395 11 N 0.000473 -0.000478 -0.000095 0.765047 6.831752 0.000084 12 O 0.006049 0.004123 0.001716 -0.049395 0.000084 8.284068 Mulliken charges: 1 1 C 0.429030 2 C -0.441676 3 H 0.098577 4 H 0.127274 5 H 0.085444 6 C -0.441676 7 H 0.127274 8 H 0.098577 9 H 0.085444 10 C 0.025148 11 N -0.570395 12 O -0.623023 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.429030 2 C -0.130380 6 C -0.130380 10 C 0.025148 11 N -0.570395 12 O -0.623023 APT charges: 1 1 C 1.258455 2 C -0.018407 3 H -0.059964 4 H -0.041864 5 H -0.085588 6 C -0.018407 7 H -0.041864 8 H -0.059964 9 H -0.085588 10 C -0.379059 11 N -0.513676 12 O -0.954073 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.258455 2 C -0.205823 6 C -0.205823 10 C -0.379059 11 N -0.513676 12 O -0.954073 Electronic spatial extent (au): = 624.5455 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8961 Y= -2.9593 Z= -0.0000 Tot= 4.8926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3636 YY= -44.9786 ZZ= -39.5607 XY= 2.7788 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7292 YY= 2.6557 ZZ= 8.0736 XY= 2.7788 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.8631 YYY= -2.5968 ZZZ= -0.0000 XYY= 4.9524 XXY= -0.3495 XXZ= 0.0000 XZZ= 1.0464 YZZ= 4.8502 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.7322 YYYY= -175.3802 ZZZZ= -229.1671 XXXY= -4.4937 XXXZ= -0.0000 YYYX= 0.7576 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -111.6594 XXZZ= -119.1224 YYZZ= -68.1671 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.1893 N-N= 2.095528424401D+02 E-N=-1.095583186975D+03 KE= 2.834835095892D+02 Symmetry A' KE= 2.350948350255D+02 Symmetry A" KE= 4.838867456368D+01 Exact polarizability: 69.449 -1.298 45.940 -0.000 -0.000 46.034 Approx polarizability: 106.885 -9.293 74.319 0.000 -0.000 58.394 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 --- -187.8616 -6.4081 -0.0018 -0.0016 -0.0015 0.7193 Low frequencies --- 3.2684 107.3282 130.5381 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 149.1938195 8.9020760 8.4511909 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 -- -187.8616 107.3282 130.5381 Red. masses -- 9.7581 4.6102 6.5702 Frc consts -- 0.2029 0.0313 0.0660 IR Inten -- 150.3954 1.9350 20.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 -0.05 0.00 -0.00 -0.00 -0.09 -0.03 -0.10 0.00 2 6 0.09 -0.05 -0.03 0.23 -0.00 -0.03 -0.18 -0.03 -0.00 3 1 -0.07 -0.14 0.10 0.21 -0.01 -0.12 -0.40 -0.12 -0.03 4 1 -0.01 -0.09 0.05 0.42 -0.02 -0.10 -0.03 -0.12 -0.01 5 1 0.06 0.13 -0.26 0.25 0.02 0.19 -0.20 0.21 0.02 6 6 0.09 -0.05 0.03 -0.23 0.00 -0.03 -0.18 -0.03 0.00 7 1 -0.01 -0.09 -0.05 -0.42 0.02 -0.10 -0.03 -0.12 0.01 8 1 -0.07 -0.14 -0.10 -0.21 0.01 -0.12 -0.40 -0.12 0.03 9 1 0.06 0.13 0.26 -0.25 -0.02 0.19 -0.20 0.21 -0.02 10 6 -0.45 0.14 0.00 0.00 -0.00 -0.23 0.07 -0.30 0.00 11 7 -0.45 0.04 -0.00 0.00 0.00 0.36 0.03 0.42 -0.00 12 8 0.23 -0.02 0.00 0.00 -0.00 -0.03 0.30 -0.03 0.00 4 5 6 A" A' A' Frequencies -- 243.6825 259.4931 331.5119 Red. masses -- 1.0365 1.1477 2.2549 Frc consts -- 0.0363 0.0455 0.1460 IR Inten -- 0.1495 1.5467 0.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.03 0.06 0.00 2 6 -0.02 0.01 -0.00 0.05 0.01 0.03 -0.07 -0.10 -0.12 3 1 -0.36 -0.14 -0.17 -0.25 -0.11 -0.12 -0.27 -0.18 -0.36 4 1 0.33 -0.20 -0.02 0.42 -0.15 -0.03 0.01 -0.40 0.04 5 1 -0.03 0.38 0.18 0.05 0.34 0.29 -0.09 0.08 -0.18 6 6 0.02 -0.01 -0.00 0.05 0.01 -0.03 -0.07 -0.10 0.12 7 1 -0.33 0.20 -0.02 0.42 -0.15 0.03 0.01 -0.40 -0.04 8 1 0.36 0.14 -0.17 -0.25 -0.11 0.12 -0.27 -0.18 0.36 9 1 0.03 -0.38 0.18 0.05 0.34 -0.29 -0.09 0.08 0.18 10 6 -0.00 -0.00 0.04 -0.02 -0.01 -0.00 0.06 0.19 -0.00 11 7 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.07 -0.04 0.00 12 8 -0.00 -0.00 -0.01 -0.05 -0.02 0.00 0.03 0.06 0.00 7 8 9 A" A' A" Frequencies -- 362.6467 412.1561 509.4839 Red. masses -- 4.3685 2.6692 3.6436 Frc consts -- 0.3385 0.2671 0.5572 IR Inten -- 0.4986 5.6530 12.3525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.13 0.13 0.00 -0.00 -0.00 -0.14 2 6 0.16 -0.08 -0.03 0.09 -0.06 -0.08 0.06 0.15 -0.15 3 1 0.34 0.00 -0.20 0.31 0.05 -0.39 0.06 0.15 0.11 4 1 0.22 -0.12 -0.03 0.13 -0.20 -0.00 0.10 0.42 -0.34 5 1 0.18 -0.28 0.14 0.12 -0.33 0.08 0.06 0.21 -0.06 6 6 -0.16 0.08 -0.03 0.09 -0.06 0.08 -0.06 -0.15 -0.15 7 1 -0.22 0.12 -0.03 0.13 -0.20 0.00 -0.10 -0.42 -0.34 8 1 -0.34 -0.00 -0.20 0.31 0.05 0.39 -0.06 -0.15 0.11 9 1 -0.18 0.28 0.14 0.12 -0.33 -0.08 -0.06 -0.21 -0.06 10 6 0.00 0.00 0.43 -0.07 -0.18 -0.00 -0.00 0.00 0.16 11 7 0.00 -0.00 -0.08 -0.09 0.03 0.00 -0.00 0.00 -0.03 12 8 -0.00 0.00 -0.19 0.03 0.16 0.00 0.00 0.00 0.26 10 11 12 A' A' A" Frequencies -- 523.2505 777.9431 864.6700 Red. masses -- 4.2966 3.6991 1.5969 Frc consts -- 0.6931 1.3190 0.7035 IR Inten -- 34.0922 22.7984 13.5093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.06 0.00 0.16 0.16 0.00 0.00 0.00 0.14 2 6 -0.03 -0.08 0.15 -0.03 -0.11 0.24 0.05 0.12 -0.03 3 1 0.15 0.00 0.10 -0.08 -0.14 0.17 0.03 0.11 -0.43 4 1 0.15 0.04 -0.00 -0.16 -0.30 0.43 -0.13 -0.26 0.28 5 1 0.01 -0.27 0.48 -0.05 -0.11 0.08 0.03 0.03 -0.33 6 6 -0.03 -0.08 -0.15 -0.03 -0.11 -0.24 -0.05 -0.12 -0.03 7 1 0.15 0.04 0.00 -0.16 -0.30 -0.43 0.13 0.26 0.28 8 1 0.15 0.00 -0.10 -0.08 -0.14 -0.17 -0.03 -0.11 -0.43 9 1 0.01 -0.27 -0.48 -0.05 -0.11 -0.08 -0.03 -0.03 -0.33 10 6 -0.05 0.27 -0.00 0.03 -0.07 -0.00 0.00 -0.00 -0.00 11 7 -0.03 -0.05 -0.00 0.03 0.02 0.00 0.00 0.00 0.00 12 8 0.26 0.03 -0.00 -0.09 0.15 -0.00 -0.00 -0.00 0.01 13 14 15 A" A' A' Frequencies -- 986.3942 1068.2550 1107.7647 Red. masses -- 1.2910 1.5895 1.6706 Frc consts -- 0.7401 1.0687 1.2078 IR Inten -- 1.0977 7.1117 84.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 -0.00 0.17 0.02 0.00 2 6 -0.10 0.05 -0.01 0.02 -0.11 -0.06 -0.12 -0.01 -0.03 3 1 0.24 0.19 -0.31 -0.11 -0.17 0.46 0.22 0.13 -0.08 4 1 0.20 -0.01 -0.10 0.03 0.30 -0.32 0.25 0.09 -0.25 5 1 -0.03 -0.28 0.41 0.01 0.18 0.04 -0.04 -0.23 0.46 6 6 0.10 -0.05 -0.01 0.02 -0.11 0.06 -0.12 -0.01 0.03 7 1 -0.20 0.01 -0.10 0.03 0.30 0.32 0.25 0.09 0.25 8 1 -0.24 -0.19 -0.31 -0.11 -0.17 -0.46 0.22 0.13 0.08 9 1 0.03 0.28 0.41 0.01 0.18 -0.04 -0.04 -0.23 -0.46 10 6 -0.00 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.00 -0.00 11 7 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 0.00 12 8 -0.00 -0.00 0.02 -0.02 0.12 0.00 -0.03 -0.00 -0.00 16 17 18 A" A" A' Frequencies -- 1199.2325 1384.3330 1392.6601 Red. masses -- 2.9546 1.3158 1.2410 Frc consts -- 2.5036 1.4857 1.4182 IR Inten -- 84.5777 14.2263 1.9528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.38 0.00 0.00 0.05 -0.00 -0.00 -0.00 2 6 0.00 -0.06 -0.11 0.02 0.05 -0.10 0.02 0.05 -0.09 3 1 0.08 0.00 0.12 -0.16 -0.05 0.39 -0.19 -0.06 0.36 4 1 0.11 0.37 -0.42 -0.16 -0.27 0.20 -0.16 -0.28 0.22 5 1 -0.00 0.25 -0.00 0.06 -0.17 0.37 0.07 -0.21 0.35 6 6 -0.00 0.06 -0.11 -0.02 -0.05 -0.10 0.02 0.05 0.09 7 1 -0.11 -0.37 -0.42 0.16 0.27 0.20 -0.16 -0.28 -0.22 8 1 -0.08 -0.00 0.12 0.16 0.05 0.39 -0.19 -0.06 -0.36 9 1 0.00 -0.25 -0.00 -0.06 0.17 0.37 0.07 -0.21 -0.35 10 6 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 8 0.00 0.00 -0.07 -0.00 -0.00 -0.01 0.00 -0.01 0.00 19 20 21 A' A" A" Frequencies -- 1497.0175 1497.3185 1505.6298 Red. masses -- 1.1734 1.0532 1.0540 Frc consts -- 1.5494 1.3912 1.4078 IR Inten -- 35.2499 0.0342 0.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 2 6 -0.01 -0.04 -0.03 -0.04 -0.02 -0.02 -0.02 0.03 0.01 3 1 0.39 0.15 0.08 0.44 0.18 0.21 -0.08 -0.01 0.25 4 1 -0.18 -0.14 0.13 0.09 -0.28 0.11 0.45 -0.15 -0.09 5 1 -0.03 0.47 0.16 -0.05 0.35 -0.04 -0.01 -0.30 -0.33 6 6 -0.01 -0.04 0.03 0.04 0.02 -0.02 0.02 -0.03 0.01 7 1 -0.18 -0.14 -0.13 -0.09 0.28 0.11 -0.45 0.15 -0.09 8 1 0.39 0.15 -0.08 -0.44 -0.18 0.21 0.08 0.01 0.25 9 1 -0.03 0.47 -0.16 0.05 -0.35 -0.04 0.01 0.30 -0.33 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 7 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 8 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 23 24 A' A' A' Frequencies -- 1517.7946 1587.8975 2213.4087 Red. masses -- 1.0814 4.3450 12.8237 Frc consts -- 1.4678 6.4548 37.0157 IR Inten -- 10.3164 214.8611 0.7080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.05 0.45 -0.00 0.01 -0.02 0.00 2 6 -0.04 0.02 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 3 1 0.20 0.11 0.32 -0.22 -0.11 0.24 -0.01 0.00 -0.00 4 1 0.40 -0.31 0.02 0.29 0.10 -0.19 0.00 0.00 -0.01 5 1 -0.04 -0.02 -0.30 -0.02 -0.26 -0.20 -0.01 -0.01 0.01 6 6 -0.04 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 7 1 0.40 -0.31 -0.02 0.29 0.10 0.19 0.00 0.00 0.01 8 1 0.20 0.11 -0.32 -0.22 -0.11 -0.24 -0.01 0.00 0.00 9 1 -0.04 -0.02 0.30 -0.02 -0.26 0.20 -0.01 -0.01 -0.01 10 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.76 0.05 -0.00 11 7 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.64 -0.04 0.00 12 8 -0.00 0.03 -0.00 0.06 -0.26 0.00 -0.01 0.02 0.00 25 26 27 A" A' A" Frequencies -- 2998.5995 3005.5075 3071.9780 Red. masses -- 1.0439 1.0441 1.0922 Frc consts -- 5.5303 5.5568 6.0731 IR Inten -- 23.4955 109.6307 4.3392 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 -0.03 -0.02 0.02 -0.03 -0.02 0.02 0.05 -0.03 0.01 3 1 -0.13 0.26 0.01 -0.12 0.26 0.01 -0.23 0.54 0.01 4 1 -0.08 -0.11 -0.15 -0.08 -0.11 -0.16 -0.06 -0.12 -0.17 5 1 0.61 0.04 -0.04 0.61 0.04 -0.04 -0.33 -0.03 0.03 6 6 0.03 0.02 0.02 -0.03 -0.02 -0.02 -0.05 0.03 0.01 7 1 0.08 0.11 -0.15 -0.08 -0.11 0.16 0.06 0.12 -0.17 8 1 0.13 -0.26 0.01 -0.12 0.26 -0.01 0.23 -0.54 0.01 9 1 -0.61 -0.04 -0.04 0.61 0.04 0.04 0.33 0.03 0.03 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 -- 3081.6426 3124.1769 3127.2205 Red. masses -- 1.0906 1.1004 1.1005 Frc consts -- 6.1020 6.3282 6.3409 IR Inten -- 111.0211 33.4437 54.5557 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 -0.02 -0.05 -0.04 -0.01 -0.05 -0.04 3 1 -0.22 0.52 0.01 -0.12 0.25 -0.00 -0.13 0.28 -0.00 4 1 -0.08 -0.14 -0.20 0.23 0.33 0.51 0.22 0.32 0.50 5 1 -0.33 -0.03 0.03 0.07 -0.00 -0.01 0.06 -0.00 -0.01 6 6 0.05 -0.03 -0.01 0.02 0.05 -0.04 -0.01 -0.05 0.04 7 1 -0.08 -0.14 0.20 -0.23 -0.33 0.51 0.22 0.32 -0.50 8 1 -0.22 0.52 -0.01 0.12 -0.25 -0.00 -0.13 0.28 0.00 9 1 -0.33 -0.03 -0.03 -0.07 0.00 -0.01 0.06 -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 -- 369.007194 723.760001 755.374680 X 0.999278 -0.000000 0.037983 Y -0.037983 0.000000 0.999278 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23472 0.11967 0.11466 Rotational constants (GHZ): 4.89080 2.49356 2.38920 1 imaginary frequencies ignored. Zero-point vibrational energy 238592.4 (Joules/Mol) 57.02495 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.42 187.82 350.60 373.35 476.97 (Kelvin) 521.77 593.00 733.03 752.84 1119.29 1244.07 1419.20 1536.98 1593.83 1725.43 1991.75 2003.73 2153.87 2154.31 2166.27 2183.77 2284.63 3184.60 4314.32 4324.25 4419.89 4433.80 4494.99 4499.37 Zero-point correction= 0.090875 (Hartree/Particle) Thermal correction to Energy= 0.097820 Thermal correction to Enthalpy= 0.098764 Thermal correction to Gibbs Free Energy= 0.060293 Sum of electronic and zero-point Energies= -285.902316 Sum of electronic and thermal Energies= -285.895371 Sum of electronic and thermal Enthalpies= -285.894427 Sum of electronic and thermal Free Energies= -285.932898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.383 23.374 80.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.803 Vibrational 59.606 17.413 14.967 Vibration 1 0.606 1.943 3.317 Vibration 2 0.612 1.923 2.938 Vibration 3 0.659 1.773 1.776 Vibration 4 0.668 1.747 1.665 Vibration 5 0.714 1.613 1.253 Vibration 6 0.736 1.549 1.111 Vibration 7 0.776 1.444 0.919 Vibration 8 0.865 1.229 0.635 Vibration 9 0.878 1.199 0.602 Q Log10(Q) Ln(Q) Total Bot 0.184958D-27 -27.732926 -63.857422 Total V=0 0.116589D+15 14.066657 32.389675 Vib (Bot) 0.379849D-40 -40.420389 -93.071384 Vib (Bot) 1 0.190934D+01 0.280884 0.646760 Vib (Bot) 2 0.156152D+01 0.193547 0.445658 Vib (Bot) 3 0.803297D+00 -0.095124 -0.219030 Vib (Bot) 4 0.748690D+00 -0.125698 -0.289431 Vib (Bot) 5 0.563093D+00 -0.249420 -0.574310 Vib (Bot) 6 0.504531D+00 -0.297112 -0.684126 Vib (Bot) 7 0.428566D+00 -0.367982 -0.847311 Vib (Bot) 8 0.319862D+00 -0.495038 -1.139867 Vib (Bot) 9 0.307562D+00 -0.512067 -1.179079 Vib (V=0) 0.239439D+02 1.379195 3.175713 Vib (V=0) 1 0.247373D+01 0.393352 0.905726 Vib (V=0) 2 0.213961D+01 0.330336 0.760626 Vib (V=0) 3 0.144620D+01 0.160227 0.368937 Vib (V=0) 4 0.140030D+01 0.146220 0.336685 Vib (V=0) 5 0.125304D+01 0.097966 0.225575 Vib (V=0) 6 0.121032D+01 0.082900 0.190883 Vib (V=0) 7 0.115854D+01 0.063909 0.147157 Vib (V=0) 8 0.109356D+01 0.038842 0.089437 Vib (V=0) 9 0.108702D+01 0.036238 0.083441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302846D+08 7.481221 17.226148 Rotational 0.160784D+06 5.206242 11.987814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050842 -0.000160647 0.000060716 2 6 0.000010805 0.000046317 0.000011890 3 1 0.000008656 0.000009049 0.000015526 4 1 -0.000006446 0.000006511 0.000017986 5 1 0.000016048 0.000010879 -0.000026170 6 6 0.000029374 0.000024296 -0.000030827 7 1 0.000007984 -0.000010601 -0.000015209 8 1 0.000018474 -0.000002594 -0.000007060 9 1 -0.000000410 0.000030396 0.000011690 10 6 -0.000067324 0.000002510 -0.000030560 11 7 0.000034098 -0.000024950 0.000027685 12 8 -0.000000418 0.000068833 -0.000035666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160647 RMS 0.000038963 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082129 RMS 0.000023452 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01151 0.00278 0.00325 0.01388 0.01829 Eigenvalues --- 0.04427 0.04496 0.04717 0.04831 0.06037 Eigenvalues --- 0.07469 0.11011 0.11577 0.12023 0.12169 Eigenvalues --- 0.12380 0.14611 0.14810 0.19640 0.20069 Eigenvalues --- 0.24548 0.27813 0.32438 0.32563 0.33640 Eigenvalues --- 0.33870 0.34453 0.34674 0.67335 1.18154 Eigenvectors required to have negative eigenvalues: R3 D10 D2 D11 D1 1 0.87902 0.12913 -0.12897 0.12872 -0.12864 D12 D3 A4 A2 D9 1 0.12206 -0.12202 -0.11738 -0.11654 0.11286 Angle between quadratic step and forces= 56.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150761 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.06D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92793 0.00002 0.00000 0.00017 0.00017 2.92810 R2 2.92793 0.00002 0.00000 0.00017 0.00017 2.92810 R3 3.66994 -0.00003 0.00000 -0.00185 -0.00185 3.66808 R4 2.37657 0.00003 0.00000 0.00018 0.00018 2.37675 R5 2.07319 0.00001 0.00000 0.00005 0.00005 2.07324 R6 2.06781 0.00001 0.00000 0.00004 0.00004 2.06785 R7 2.08236 -0.00002 0.00000 -0.00006 -0.00006 2.08230 R8 2.06781 0.00001 0.00000 0.00004 0.00004 2.06785 R9 2.07319 0.00001 0.00000 0.00005 0.00005 2.07324 R10 2.08236 -0.00002 0.00000 -0.00006 -0.00006 2.08230 R11 2.21607 -0.00001 0.00000 -0.00005 -0.00005 2.21602 A1 1.95451 0.00005 0.00000 0.00002 0.00002 1.95453 A2 1.70636 -0.00002 0.00000 -0.00024 -0.00024 1.70612 A3 2.04276 -0.00000 0.00000 0.00002 0.00002 2.04278 A4 1.70636 -0.00003 0.00000 -0.00024 -0.00024 1.70612 A5 2.04276 -0.00000 0.00000 0.00002 0.00002 2.04278 A6 1.94849 -0.00000 0.00000 0.00036 0.00036 1.94885 A7 1.97898 0.00002 0.00000 0.00019 0.00019 1.97917 A8 1.90489 0.00002 0.00000 0.00004 0.00004 1.90493 A9 1.88744 -0.00003 0.00000 -0.00019 -0.00019 1.88725 A10 1.90480 -0.00002 0.00000 -0.00003 -0.00003 1.90476 A11 1.90203 0.00001 0.00000 -0.00003 -0.00003 1.90201 A12 1.88340 0.00000 0.00000 0.00001 0.00001 1.88341 A13 1.90489 0.00002 0.00000 0.00004 0.00004 1.90493 A14 1.97898 0.00002 0.00000 0.00019 0.00019 1.97917 A15 1.88744 -0.00003 0.00000 -0.00019 -0.00019 1.88725 A16 1.90480 -0.00002 0.00000 -0.00003 -0.00003 1.90476 A17 1.88340 0.00000 0.00000 0.00001 0.00001 1.88341 A18 1.90203 0.00001 0.00000 -0.00003 -0.00003 1.90201 A19 3.14789 0.00001 0.00000 0.00015 0.00017 3.14806 A20 3.39167 -0.00008 0.00000 -0.00550 -0.00550 3.38617 D1 0.87105 -0.00003 0.00000 0.00081 0.00081 0.87186 D2 2.99831 -0.00002 0.00000 0.00093 0.00093 2.99924 D3 -1.24025 -0.00002 0.00000 0.00086 0.00086 -1.23939 D4 -0.90331 0.00000 0.00000 0.00118 0.00118 -0.90213 D5 1.22394 0.00001 0.00000 0.00129 0.00129 1.22524 D6 -3.01461 0.00001 0.00000 0.00122 0.00122 -3.01339 D7 -2.98333 0.00002 0.00000 0.00089 0.00089 -2.98244 D8 -0.85607 0.00003 0.00000 0.00101 0.00101 -0.85507 D9 1.18855 0.00003 0.00000 0.00094 0.00094 1.18949 D10 -2.99831 0.00002 0.00000 -0.00093 -0.00093 -2.99924 D11 -0.87105 0.00002 0.00000 -0.00082 -0.00081 -0.87186 D12 1.24025 0.00002 0.00000 -0.00086 -0.00086 1.23939 D13 -1.22394 -0.00001 0.00000 -0.00130 -0.00129 -1.22524 D14 0.90331 -0.00000 0.00000 -0.00118 -0.00118 0.90213 D15 3.01461 -0.00001 0.00000 -0.00123 -0.00122 3.01339 D16 0.85607 -0.00003 0.00000 -0.00101 -0.00101 0.85507 D17 2.98333 -0.00002 0.00000 -0.00090 -0.00089 2.98244 D18 -1.18855 -0.00003 0.00000 -0.00094 -0.00094 -1.18949 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-3.328886D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5495 -DE/DX = 0.0 ! ! R3 R(1,10) 1.9411 -DE/DX = 0.0 ! ! R4 R(1,12) 1.2577 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1019 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1727 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9862 -DE/DX = 0.0 ! ! A2 A(2,1,10) 97.7534 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.0425 -DE/DX = 0.0 ! ! A4 A(6,1,10) 97.7534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 117.0425 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.661 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3981 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.1444 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1313 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1348 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.977 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9115 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.1444 -DE/DX = 0.0 ! ! A14 A(1,6,8) 113.3981 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.1313 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1348 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9115 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.977 -DE/DX = 0.0 ! ! A19 L(1,10,11,4,-1) 180.3703 -DE/DX = 0.0 ! ! A20 L(1,10,11,4,-2) 194.0132 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 49.954 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 171.8435 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -71.0119 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -51.6885 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 70.201 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -172.6544 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -170.8812 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) -48.9917 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 68.153 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -171.8435 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -49.954 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 71.0119 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -70.201 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 51.6885 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 172.6544 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) 48.9917 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 170.8812 -DE/DX = 0.0 ! ! D18 D(12,1,6,9) -68.153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192488D+01 0.489256D+01 0.163198D+02 x 0.103515D+00 0.263109D+00 0.877637D+00 y -0.168974D+01 -0.429489D+01 -0.143262D+02 z 0.916092D+00 0.232847D+01 0.776695D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.538076D+02 0.797346D+01 0.887167D+01 aniso 0.235702D+02 0.349275D+01 0.388621D+01 xx 0.533662D+02 0.790805D+01 0.879889D+01 yx 0.107297D+02 0.158997D+01 0.176908D+01 yy 0.613704D+02 0.909415D+01 0.101186D+02 zx -0.234388D+01 -0.347327D+00 -0.386453D+00 zy -0.324232D+01 -0.480463D+00 -0.534587D+00 zz 0.466861D+02 0.691817D+01 0.769750D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00084535 0.00035871 -0.00095084 6 -0.15770230 2.56971049 1.39407179 1 1.69682596 3.35313703 1.88914966 1 -1.17083484 3.92511470 0.20568381 1 -1.26358710 2.29411891 3.13684871 6 1.73848076 -1.89893830 1.39407179 1 2.00928684 -3.56933412 0.20568381 1 3.59048763 -1.10956970 1.88914966 1 0.77187671 -2.50276653 3.13684871 6 2.36594378 1.00394162 -2.62155522 7 3.49404330 1.48262842 -4.46795836 8 -2.01608162 -0.85548451 -0.92162087 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192488D+01 0.489256D+01 0.163198D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.192488D+01 0.489256D+01 0.163198D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.538076D+02 0.797346D+01 0.887167D+01 aniso 0.235702D+02 0.349275D+01 0.388621D+01 xx 0.543028D+02 0.804685D+01 0.895333D+01 yx 0.350893D+01 0.519969D+00 0.578544D+00 yy 0.475224D+02 0.704210D+01 0.783539D+01 zx -0.107448D+02 -0.159221D+01 -0.177157D+01 zy -0.455933D+01 -0.675624D+00 -0.751733D+00 zz 0.595974D+02 0.883142D+01 0.982628D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H6N1O1(1-)\BESSELMAN\01-Ja n-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C4H6ON(-1) cyanohydrin intermediate transition state with fr eq Cs\\-1,1\C,0.0004254744,0.0005467174,-0.0000968917\C,-0.0001218972, -0.000425168,1.5492983468\H,1.0066783065,-0.0009001764,1.9851346881\H, -0.5460753456,0.8772328535,1.9084695121\H,-0.5392533673,-0.898415165,1 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.00006732,-0.00000251,0.00003056,-0.00003410,0.00002495,-0.00002768,0. 00000042,-0.00006883,0.00003567\\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 11:07:12 2021.