Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238673/Gau-104855.inp" -scrdir="/scratch/webmo-1704971/238673/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 104856. 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 4-Apr-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; -------------- C5H5N pyridine -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 6 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.3961 B2 1.3946 B3 1.3946 B4 1.3961 B5 1.33917 B6 1.08925 B7 1.08616 B8 1.08682 B9 1.08616 B10 1.08925 A1 118.41694 A2 118.52858 A3 118.41694 A4 123.78735 A5 120.30369 A6 121.28412 A7 120.73571 A8 120.29895 A9 120.30369 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,6) 1.3392 estimate D2E/DX2 ! ! R3 R(1,11) 1.0892 estimate D2E/DX2 ! ! R4 R(2,3) 1.3946 estimate D2E/DX2 ! ! R5 R(2,10) 1.0862 estimate D2E/DX2 ! ! R6 R(3,4) 1.3946 estimate D2E/DX2 ! ! R7 R(3,9) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.3961 estimate D2E/DX2 ! ! R9 R(4,8) 1.0862 estimate D2E/DX2 ! ! R10 R(5,6) 1.3392 estimate D2E/DX2 ! ! R11 R(5,7) 1.0892 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.7873 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.3037 estimate D2E/DX2 ! ! A3 A(6,1,11) 115.909 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.4169 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.2989 estimate D2E/DX2 ! ! A6 A(3,2,10) 121.2841 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.5286 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.7357 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.7357 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.4169 estimate D2E/DX2 ! ! A11 A(3,4,8) 121.2841 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.2989 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.7873 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.3037 estimate D2E/DX2 ! ! A15 A(6,5,7) 115.909 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.0629 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D9 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(8,4,5,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(7,5,6,1) 180.0 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= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396098 3 6 0 1.226558 0.000000 2.059764 4 6 0 2.395441 0.000000 1.299101 5 6 0 2.282563 0.000000 -0.092426 6 7 0 1.112997 0.000000 -0.744731 7 1 0 3.175464 0.000000 -0.716278 8 1 0 3.374473 0.000000 1.769465 9 1 0 1.270530 0.000000 3.145696 10 1 0 -0.937797 0.000000 1.944079 11 1 0 -0.940417 0.000000 -0.549617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.397305 1.394595 0.000000 4 C 2.725032 2.397404 1.394595 0.000000 5 C 2.284434 2.725032 2.397305 1.396098 0.000000 6 N 1.339174 2.412864 2.806793 2.412864 1.339174 7 H 3.255246 3.813883 3.391850 2.161062 1.089249 8 H 3.810259 3.395066 2.167444 1.086161 2.158450 9 H 3.392587 2.162253 1.086822 2.162253 3.392587 10 H 2.158450 1.086161 2.167444 3.395066 3.810259 11 H 1.089249 2.161062 3.391850 3.813883 3.255246 6 7 8 9 10 6 N 0.000000 7 H 2.062663 0.000000 8 H 3.381635 2.493697 0.000000 9 H 3.893615 4.306230 2.514078 0.000000 10 H 3.381635 4.898614 4.315804 2.514078 0.000000 11 H 2.062663 4.119254 4.898614 4.306230 2.493697 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 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 1.142217 0.721934 2 6 0 0.000000 1.198702 -0.673021 3 6 0 -0.000000 0.000000 -1.385769 4 6 0 -0.000000 -1.198702 -0.673021 5 6 0 -0.000000 -1.142217 0.721934 6 7 0 0.000000 -0.000000 1.421024 7 1 0 -0.000000 -2.059627 1.309149 8 1 0 -0.000000 -2.157902 -1.182611 9 1 0 -0.000000 0.000000 -2.472591 10 1 0 0.000000 2.157902 -1.182611 11 1 0 0.000000 2.059627 1.309149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0355595 5.8040275 2.9587648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.8387033553 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.96D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -248.357772907 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31625 -10.21327 -10.21326 -10.20028 -10.19031 Alpha occ. eigenvalues -- -10.19028 -0.94912 -0.81310 -0.76945 -0.63814 Alpha occ. eigenvalues -- -0.63657 -0.53699 -0.49023 -0.47851 -0.43762 Alpha occ. eigenvalues -- -0.41348 -0.40625 -0.37367 -0.29803 -0.27319 Alpha occ. eigenvalues -- -0.26676 Alpha virt. eigenvalues -- -0.04190 -0.02850 0.00030 0.01943 0.02702 Alpha virt. eigenvalues -- 0.04615 0.05040 0.05423 0.06188 0.08485 Alpha virt. eigenvalues -- 0.08521 0.09385 0.09696 0.11635 0.13575 Alpha virt. eigenvalues -- 0.13857 0.13857 0.14422 0.14866 0.15564 Alpha virt. eigenvalues -- 0.16525 0.19351 0.19882 0.20159 0.20675 Alpha virt. eigenvalues -- 0.20841 0.22244 0.23051 0.24359 0.24844 Alpha virt. eigenvalues -- 0.27516 0.29602 0.30352 0.31400 0.31408 Alpha virt. eigenvalues -- 0.32291 0.42529 0.45312 0.47475 0.47615 Alpha virt. eigenvalues -- 0.50082 0.50688 0.52214 0.52660 0.54056 Alpha virt. eigenvalues -- 0.55858 0.56338 0.59993 0.60804 0.61143 Alpha virt. eigenvalues -- 0.61851 0.62256 0.63154 0.64841 0.68135 Alpha virt. eigenvalues -- 0.72026 0.72913 0.75596 0.76756 0.77892 Alpha virt. eigenvalues -- 0.78021 0.80197 0.80368 0.80850 0.82091 Alpha virt. eigenvalues -- 0.84484 0.85054 0.86968 0.91446 0.91496 Alpha virt. eigenvalues -- 0.92536 0.99050 1.04412 1.12760 1.13698 Alpha virt. eigenvalues -- 1.15823 1.17324 1.24761 1.27555 1.31287 Alpha virt. eigenvalues -- 1.31295 1.31354 1.33453 1.35465 1.40362 Alpha virt. eigenvalues -- 1.40433 1.45912 1.47009 1.48924 1.49085 Alpha virt. eigenvalues -- 1.51917 1.58404 1.60775 1.63921 1.71170 Alpha virt. eigenvalues -- 1.80785 1.83982 1.87233 1.91706 1.96392 Alpha virt. eigenvalues -- 2.00080 2.14198 2.14762 2.21299 2.35719 Alpha virt. eigenvalues -- 2.37682 2.47284 2.48648 2.63206 2.65334 Alpha virt. eigenvalues -- 2.67753 2.68691 2.73247 2.74134 2.78801 Alpha virt. eigenvalues -- 2.80168 2.80790 2.81001 2.82833 2.98420 Alpha virt. eigenvalues -- 3.00278 3.05249 3.08788 3.09615 3.11264 Alpha virt. eigenvalues -- 3.18421 3.19968 3.25428 3.26457 3.26663 Alpha virt. eigenvalues -- 3.27527 3.33135 3.39559 3.40913 3.41085 Alpha virt. eigenvalues -- 3.50586 3.53869 3.55691 3.55973 3.56130 Alpha virt. eigenvalues -- 3.57262 3.58213 3.65480 3.67312 3.68004 Alpha virt. eigenvalues -- 3.74029 3.77391 3.78964 3.83752 3.87810 Alpha virt. eigenvalues -- 3.95165 3.95250 3.96408 3.99280 4.41824 Alpha virt. eigenvalues -- 4.52044 4.54253 4.82090 4.95433 5.00641 Alpha virt. eigenvalues -- 5.06335 5.13762 5.23012 5.61311 5.62215 Alpha virt. eigenvalues -- 23.73270 23.98510 23.98840 24.02891 24.06967 Alpha virt. eigenvalues -- 35.65284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043486 0.330207 0.036457 -0.200871 0.118638 0.273216 2 C 0.330207 4.939331 0.468692 0.054903 -0.200871 0.125745 3 C 0.036457 0.468692 4.834072 0.468692 0.036457 -0.091915 4 C -0.200871 0.054903 0.468692 4.939331 0.330207 0.125745 5 C 0.118638 -0.200871 0.036457 0.330207 5.043486 0.273216 6 N 0.273216 0.125745 -0.091915 0.125745 0.273216 6.736122 7 H 0.015549 -0.004844 0.018561 -0.087547 0.447538 -0.075247 8 H 0.001986 0.016846 -0.047032 0.406197 -0.043545 0.002534 9 H 0.004834 -0.037831 0.402460 -0.037831 0.004834 0.000443 10 H -0.043545 0.406197 -0.047032 0.016846 0.001986 0.002534 11 H 0.447538 -0.087547 0.018561 -0.004844 0.015549 -0.075247 7 8 9 10 11 1 C 0.015549 0.001986 0.004834 -0.043545 0.447538 2 C -0.004844 0.016846 -0.037831 0.406197 -0.087547 3 C 0.018561 -0.047032 0.402460 -0.047032 0.018561 4 C -0.087547 0.406197 -0.037831 0.016846 -0.004844 5 C 0.447538 -0.043545 0.004834 0.001986 0.015549 6 N -0.075247 0.002534 0.000443 0.002534 -0.075247 7 H 0.592276 -0.003010 -0.000381 0.000135 -0.000077 8 H -0.003010 0.579437 -0.005811 -0.000299 0.000135 9 H -0.000381 -0.005811 0.582921 -0.005811 -0.000381 10 H 0.000135 -0.000299 -0.005811 0.579437 -0.003010 11 H -0.000077 0.000135 -0.000381 -0.003010 0.592276 Mulliken charges: 1 1 C -0.027495 2 C -0.010829 3 C -0.097972 4 C -0.010829 5 C -0.027495 6 N -0.297147 7 H 0.097046 8 H 0.092561 9 H 0.092553 10 H 0.092561 11 H 0.097046 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069551 2 C 0.081732 3 C -0.005419 4 C 0.081732 5 C 0.069551 6 N -0.297147 Electronic spatial extent (au): = 436.2767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3204 Tot= 2.3204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2589 YY= -29.6016 ZZ= -36.7943 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3739 YY= 5.2833 ZZ= -1.9094 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -16.1741 XYY= 0.0000 XXY= -0.0000 XXZ= 1.2740 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.9541 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.8297 YYYY= -256.2679 ZZZZ= -292.5164 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -60.1692 XXZZ= -58.7602 YYZZ= -82.0829 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.058387033553D+02 E-N=-9.885051648799D+02 KE= 2.472223849160D+02 Symmetry A1 KE= 1.612911814342D+02 Symmetry A2 KE= 2.277608776685D+00 Symmetry B1 KE= 4.713547541909D+00 Symmetry B2 KE= 7.894004716317D+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 0.000622432 -0.000000000 0.000308222 2 6 0.003188278 -0.000000000 -0.001200064 3 6 -0.000115326 0.000000000 -0.002848082 4 6 -0.003274868 -0.000000000 -0.000938356 5 6 -0.000595473 -0.000000000 0.000357538 6 7 0.000238870 0.000000000 0.005899131 7 1 -0.001768977 0.000000000 0.001477668 8 1 -0.001953530 0.000000000 -0.001035913 9 1 -0.000087442 -0.000000000 -0.002159481 10 1 0.001863378 0.000000000 -0.001190468 11 1 0.001882658 0.000000000 0.001329805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005899131 RMS 0.001671802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005048395 RMS 0.001843854 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02149 0.02150 0.02155 0.02160 0.02188 Eigenvalues --- 0.02242 0.02268 0.02419 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23194 0.34900 0.34900 0.35182 0.35260 Eigenvalues --- 0.35260 0.42197 0.44267 0.46274 0.46477 Eigenvalues --- 0.55231 0.56519 RFO step: Lambda=-3.53267540D-04 EMin= 2.14876744D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00615638 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 6.85D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00472 0.00000 -0.01019 -0.01019 2.62806 R2 2.53067 -0.00427 0.00000 -0.00742 -0.00742 2.52325 R3 2.05838 -0.00230 0.00000 -0.00657 -0.00657 2.05181 R4 2.63540 -0.00505 0.00000 -0.01086 -0.01085 2.62455 R5 2.05255 -0.00221 0.00000 -0.00626 -0.00626 2.04629 R6 2.63540 -0.00505 0.00000 -0.01086 -0.01085 2.62455 R7 2.05380 -0.00216 0.00000 -0.00614 -0.00614 2.04766 R8 2.63824 -0.00472 0.00000 -0.01019 -0.01019 2.62806 R9 2.05255 -0.00221 0.00000 -0.00626 -0.00626 2.04629 R10 2.53067 -0.00427 0.00000 -0.00742 -0.00742 2.52325 R11 2.05838 -0.00230 0.00000 -0.00657 -0.00657 2.05181 A1 2.16050 -0.00076 0.00000 -0.00337 -0.00337 2.15712 A2 2.09970 0.00018 0.00000 0.00042 0.00042 2.10011 A3 2.02299 0.00059 0.00000 0.00296 0.00296 2.02595 A4 2.06677 0.00031 0.00000 0.00146 0.00147 2.06823 A5 2.09961 -0.00025 0.00000 -0.00129 -0.00129 2.09832 A6 2.11681 -0.00007 0.00000 -0.00017 -0.00017 2.11664 A7 2.06871 0.00010 0.00000 0.00047 0.00047 2.06919 A8 2.10724 -0.00005 0.00000 -0.00024 -0.00024 2.10700 A9 2.10724 -0.00005 0.00000 -0.00024 -0.00024 2.10700 A10 2.06677 0.00031 0.00000 0.00146 0.00147 2.06823 A11 2.11681 -0.00007 0.00000 -0.00017 -0.00017 2.11664 A12 2.09961 -0.00025 0.00000 -0.00129 -0.00129 2.09832 A13 2.16050 -0.00076 0.00000 -0.00337 -0.00337 2.15712 A14 2.09970 0.00018 0.00000 0.00042 0.00042 2.10011 A15 2.02299 0.00059 0.00000 0.00296 0.00296 2.02595 A16 2.04313 0.00080 0.00000 0.00335 0.00335 2.04648 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.016416 0.001800 NO RMS Displacement 0.006158 0.001200 NO Predicted change in Energy=-1.767781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002308 -0.000000 0.002973 2 6 0 0.004675 -0.000000 1.393679 3 6 0 1.226337 0.000000 2.054322 4 6 0 2.390586 0.000000 1.297068 5 6 0 2.280503 0.000000 -0.089277 6 7 0 1.113281 -0.000000 -0.737716 7 1 0 3.171352 0.000000 -0.709991 8 1 0 3.366441 0.000000 1.766396 9 1 0 1.270178 0.000000 3.137009 10 1 0 -0.930039 -0.000000 1.940370 11 1 0 -0.935810 -0.000000 -0.543682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390708 0.000000 3 C 2.388782 1.388851 0.000000 4 C 2.716349 2.387866 1.388851 0.000000 5 C 2.280062 2.716349 2.388782 1.390708 0.000000 6 N 1.335246 2.402468 2.794326 2.402468 1.335246 7 H 3.248254 3.801745 3.380016 2.153574 1.085770 8 H 3.798296 3.382364 2.159385 1.082849 2.150065 9 H 3.380781 2.154228 1.083575 2.154228 3.380781 10 H 2.150065 1.082849 2.159385 3.382364 3.798296 11 H 1.085770 2.153574 3.380016 3.801745 3.248254 6 7 8 9 10 6 N 0.000000 7 H 2.058257 0.000000 8 H 3.368576 2.484059 0.000000 9 H 3.877901 4.291139 2.504576 0.000000 10 H 3.368576 4.883218 4.300000 2.504576 0.000000 11 H 2.058257 4.110528 4.883218 4.291139 2.484059 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 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 1.140031 0.719424 2 6 0 0.000000 1.193933 -0.670239 3 6 0 0.000000 0.000000 -1.379769 4 6 0 -0.000000 -1.193933 -0.670239 5 6 0 -0.000000 -1.140031 0.719424 6 7 0 -0.000000 -0.000000 1.414557 7 1 0 -0.000000 -2.055264 1.303587 8 1 0 -0.000000 -2.150000 -1.178665 9 1 0 0.000000 0.000000 -2.463343 10 1 0 0.000000 2.150000 -1.178665 11 1 0 0.000000 2.055264 1.303587 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0716983 5.8528364 2.9801294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5685893751 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.90D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238673/Gau-104856.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) 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) = -248.357942552 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0042 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 -0.000023089 -0.000000000 -0.000813676 2 6 -0.000036658 -0.000000000 0.000242239 3 6 0.000011059 0.000000000 0.000273116 4 6 0.000056124 -0.000000000 0.000238482 5 6 -0.000042774 -0.000000000 -0.000812879 6 7 0.000028144 0.000000000 0.000695040 7 1 0.000098527 0.000000000 -0.000043827 8 1 0.000152030 0.000000000 0.000065283 9 1 0.000004640 -0.000000000 0.000114579 10 1 -0.000146254 0.000000000 0.000077361 11 1 -0.000101748 0.000000000 -0.000035717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813676 RMS 0.000251962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502393 RMS 0.000160081 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-04 DEPred=-1.77D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5679D-02 Trust test= 9.60D-01 RLast= 2.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02155 0.02160 0.02188 Eigenvalues --- 0.02242 0.02268 0.02419 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21923 0.22000 Eigenvalues --- 0.22729 0.34900 0.34946 0.35193 0.35260 Eigenvalues --- 0.35592 0.42177 0.44761 0.46477 0.49531 Eigenvalues --- 0.54025 0.56520 RFO step: Lambda=-2.36074830D-06 EMin= 2.14877402D-02 Quartic linear search produced a step of -0.04184. Iteration 1 RMS(Cart)= 0.00049469 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.12D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62806 0.00050 0.00043 0.00054 0.00097 2.62902 R2 2.52325 -0.00017 0.00031 -0.00068 -0.00037 2.52288 R3 2.05181 0.00011 0.00028 -0.00003 0.00024 2.05205 R4 2.62455 0.00034 0.00045 0.00020 0.00065 2.62520 R5 2.04629 0.00017 0.00026 0.00014 0.00040 2.04669 R6 2.62455 0.00034 0.00045 0.00020 0.00065 2.62520 R7 2.04766 0.00011 0.00026 0.00001 0.00027 2.04793 R8 2.62806 0.00050 0.00043 0.00054 0.00097 2.62902 R9 2.04629 0.00017 0.00026 0.00014 0.00040 2.04669 R10 2.52325 -0.00017 0.00031 -0.00068 -0.00037 2.52288 R11 2.05181 0.00011 0.00028 -0.00003 0.00024 2.05205 A1 2.15712 -0.00019 0.00014 -0.00104 -0.00090 2.15623 A2 2.10011 0.00008 -0.00002 0.00033 0.00031 2.10042 A3 2.02595 0.00012 -0.00012 0.00071 0.00058 2.02654 A4 2.06823 -0.00001 -0.00006 0.00017 0.00011 2.06834 A5 2.09832 -0.00000 0.00005 -0.00016 -0.00010 2.09822 A6 2.11664 0.00001 0.00001 -0.00001 -0.00001 2.11663 A7 2.06919 -0.00005 -0.00002 -0.00001 -0.00003 2.06915 A8 2.10700 0.00003 0.00001 0.00001 0.00002 2.10702 A9 2.10700 0.00003 0.00001 0.00001 0.00002 2.10702 A10 2.06823 -0.00001 -0.00006 0.00017 0.00011 2.06834 A11 2.11664 0.00001 0.00001 -0.00001 -0.00001 2.11663 A12 2.09832 -0.00000 0.00005 -0.00016 -0.00010 2.09822 A13 2.15712 -0.00019 0.00014 -0.00104 -0.00090 2.15623 A14 2.10011 0.00008 -0.00002 0.00033 0.00031 2.10042 A15 2.02595 0.00012 -0.00012 0.00071 0.00058 2.02654 A16 2.04648 0.00045 -0.00014 0.00175 0.00161 2.04809 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.508833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001901 -0.000000 0.002600 2 6 0 0.004395 -0.000000 1.393817 3 6 0 1.226350 0.000000 2.054644 4 6 0 2.390875 0.000000 1.297182 5 6 0 2.280879 0.000000 -0.089681 6 7 0 1.113307 -0.000000 -0.737085 7 1 0 3.171695 0.000000 -0.710666 8 1 0 3.366928 0.000000 1.766592 9 1 0 1.270197 0.000000 3.137472 10 1 0 -0.930508 -0.000000 1.940605 11 1 0 -0.936206 -0.000000 -0.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391219 0.000000 3 C 2.389595 1.389196 0.000000 4 C 2.717194 2.388436 1.389196 0.000000 5 C 2.280846 2.717194 2.389595 1.391219 0.000000 6 N 1.335049 2.402171 2.794017 2.402171 1.335049 7 H 3.249053 3.802714 3.381021 2.154329 1.085898 8 H 3.799352 3.383132 2.159871 1.083062 2.150640 9 H 3.381716 2.154667 1.083716 2.154667 3.381716 10 H 2.150640 1.083062 2.159871 3.383132 3.799352 11 H 1.085898 2.154329 3.381021 3.802714 3.249053 6 7 8 9 10 6 N 0.000000 7 H 2.058558 0.000000 8 H 3.368562 2.484939 0.000000 9 H 3.877733 4.292303 2.505113 0.000000 10 H 3.368562 4.884395 4.300958 2.505113 0.000000 11 H 2.058558 4.111268 4.884395 4.292303 2.484939 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 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 1.140423 0.719879 2 6 0 0.000000 1.194218 -0.670300 3 6 0 -0.000000 0.000000 -1.380025 4 6 0 -0.000000 -1.194218 -0.670300 5 6 0 -0.000000 -1.140423 0.719879 6 7 0 0.000000 0.000000 1.413992 7 1 0 0.000000 -2.055634 1.304314 8 1 0 0.000000 -2.150479 -1.178815 9 1 0 -0.000000 0.000000 -2.463741 10 1 0 0.000000 2.150479 -1.178815 11 1 0 0.000000 2.055634 1.304314 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0684189 5.8521390 2.9791584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5361590681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.90D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238673/Gau-104856.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) 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) = -248.357944240 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0042 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 0.000125321 -0.000000000 -0.000195362 2 6 0.000005698 -0.000000000 0.000079998 3 6 -0.000000875 0.000000000 -0.000021613 4 6 0.000000789 -0.000000000 0.000080197 5 6 -0.000140707 -0.000000000 -0.000184590 6 7 0.000007223 0.000000000 0.000178387 7 1 0.000006621 0.000000000 0.000006269 8 1 0.000017225 0.000000000 0.000020211 9 1 0.000000331 -0.000000000 0.000008181 10 1 -0.000015534 0.000000000 0.000021538 11 1 -0.000006092 0.000000000 0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195362 RMS 0.000068445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135216 RMS 0.000035896 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-06 DEPred=-1.51D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-03 DXNew= 5.0454D-01 8.8123D-03 Trust test= 1.12D+00 RLast= 2.94D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02149 0.02150 0.02155 0.02160 0.02188 Eigenvalues --- 0.02242 0.02268 0.02420 0.15875 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.22000 0.22020 Eigenvalues --- 0.22389 0.34900 0.34944 0.35147 0.35260 Eigenvalues --- 0.35337 0.41834 0.42179 0.45192 0.46477 Eigenvalues --- 0.56523 0.56572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.54113018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14848 -0.14848 Iteration 1 RMS(Cart)= 0.00008548 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.06D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00010 0.00014 0.00011 0.00025 2.62928 R2 2.52288 -0.00014 -0.00006 -0.00025 -0.00031 2.52257 R3 2.05205 0.00000 0.00004 -0.00003 0.00000 2.05205 R4 2.62520 -0.00001 0.00010 -0.00010 -0.00001 2.62519 R5 2.04669 0.00002 0.00006 0.00002 0.00008 2.04677 R6 2.62520 -0.00001 0.00010 -0.00010 -0.00001 2.62519 R7 2.04793 0.00001 0.00004 -0.00001 0.00003 2.04795 R8 2.62902 0.00010 0.00014 0.00011 0.00025 2.62928 R9 2.04669 0.00002 0.00006 0.00002 0.00008 2.04677 R10 2.52288 -0.00014 -0.00006 -0.00025 -0.00031 2.52257 R11 2.05205 0.00000 0.00004 -0.00003 0.00000 2.05205 A1 2.15623 0.00000 -0.00013 0.00008 -0.00006 2.15617 A2 2.10042 -0.00001 0.00005 -0.00009 -0.00004 2.10038 A3 2.02654 0.00001 0.00009 0.00001 0.00010 2.02664 A4 2.06834 -0.00002 0.00002 -0.00007 -0.00006 2.06828 A5 2.09822 0.00002 -0.00002 0.00012 0.00010 2.09832 A6 2.11663 -0.00000 -0.00000 -0.00005 -0.00005 2.11658 A7 2.06915 -0.00001 -0.00000 0.00002 0.00002 2.06917 A8 2.10702 0.00000 0.00000 -0.00001 -0.00001 2.10701 A9 2.10702 0.00000 0.00000 -0.00001 -0.00001 2.10701 A10 2.06834 -0.00002 0.00002 -0.00007 -0.00006 2.06828 A11 2.11663 -0.00000 -0.00000 -0.00005 -0.00005 2.11658 A12 2.09822 0.00002 -0.00002 0.00012 0.00010 2.09832 A13 2.15623 0.00000 -0.00013 0.00008 -0.00006 2.15617 A14 2.10042 -0.00001 0.00005 -0.00009 -0.00004 2.10038 A15 2.02654 0.00001 0.00009 0.00001 0.00010 2.02664 A16 2.04809 0.00005 0.00024 -0.00003 0.00021 2.04830 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.705671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.335 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.335 -DE/DX = -0.0001 ! ! R11 R(5,7) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.5426 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3454 -DE/DX = 0.0 ! ! A3 A(6,1,11) 116.112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5071 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.219 -DE/DX = 0.0 ! ! A6 A(3,2,10) 121.274 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5538 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7231 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7231 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5071 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.274 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.5426 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.3454 -DE/DX = 0.0 ! ! A15 A(6,5,7) 116.112 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001901 -0.000000 0.002600 2 6 0 0.004395 -0.000000 1.393817 3 6 0 1.226350 0.000000 2.054644 4 6 0 2.390875 0.000000 1.297182 5 6 0 2.280879 0.000000 -0.089681 6 7 0 1.113307 -0.000000 -0.737085 7 1 0 3.171695 0.000000 -0.710666 8 1 0 3.366928 0.000000 1.766592 9 1 0 1.270197 0.000000 3.137472 10 1 0 -0.930508 -0.000000 1.940605 11 1 0 -0.936206 -0.000000 -0.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391219 0.000000 3 C 2.389595 1.389196 0.000000 4 C 2.717194 2.388436 1.389196 0.000000 5 C 2.280846 2.717194 2.389595 1.391219 0.000000 6 N 1.335049 2.402171 2.794017 2.402171 1.335049 7 H 3.249053 3.802714 3.381021 2.154329 1.085898 8 H 3.799352 3.383132 2.159871 1.083062 2.150640 9 H 3.381716 2.154667 1.083716 2.154667 3.381716 10 H 2.150640 1.083062 2.159871 3.383132 3.799352 11 H 1.085898 2.154329 3.381021 3.802714 3.249053 6 7 8 9 10 6 N 0.000000 7 H 2.058558 0.000000 8 H 3.368562 2.484939 0.000000 9 H 3.877733 4.292303 2.505113 0.000000 10 H 3.368562 4.884395 4.300958 2.505113 0.000000 11 H 2.058558 4.111268 4.884395 4.292303 2.484939 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 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 1.140423 0.719879 2 6 0 -0.000000 1.194218 -0.670300 3 6 0 0.000000 0.000000 -1.380025 4 6 0 -0.000000 -1.194218 -0.670300 5 6 0 -0.000000 -1.140423 0.719879 6 7 0 -0.000000 0.000000 1.413992 7 1 0 0.000000 -2.055634 1.304314 8 1 0 0.000000 -2.150479 -1.178815 9 1 0 0.000000 0.000000 -2.463741 10 1 0 0.000000 2.150479 -1.178815 11 1 0 0.000000 2.055634 1.304314 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0684189 5.8521390 2.9791584 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31488 -10.21168 -10.21168 -10.19835 -10.18840 Alpha occ. eigenvalues -- -10.18837 -0.95127 -0.81451 -0.77090 -0.63914 Alpha occ. eigenvalues -- -0.63741 -0.53857 -0.49161 -0.47844 -0.43845 Alpha occ. eigenvalues -- -0.41381 -0.40778 -0.37413 -0.29861 -0.27377 Alpha occ. eigenvalues -- -0.26562 Alpha virt. eigenvalues -- -0.04076 -0.02745 0.00039 0.01956 0.02719 Alpha virt. eigenvalues -- 0.04649 0.05069 0.05400 0.06188 0.08499 Alpha virt. eigenvalues -- 0.08520 0.09423 0.09720 0.11776 0.13587 Alpha virt. eigenvalues -- 0.13880 0.13891 0.14473 0.14916 0.15692 Alpha virt. eigenvalues -- 0.16582 0.19427 0.19938 0.20165 0.20722 Alpha virt. eigenvalues -- 0.20893 0.22394 0.23180 0.24367 0.24930 Alpha virt. eigenvalues -- 0.27507 0.29644 0.30504 0.31567 0.31639 Alpha virt. eigenvalues -- 0.32604 0.42711 0.45311 0.47532 0.47948 Alpha virt. eigenvalues -- 0.50277 0.50824 0.52204 0.52612 0.54416 Alpha virt. eigenvalues -- 0.55862 0.56503 0.60007 0.60944 0.61224 Alpha virt. eigenvalues -- 0.61887 0.62333 0.63334 0.64986 0.68447 Alpha virt. eigenvalues -- 0.72363 0.73087 0.75781 0.76926 0.78175 Alpha virt. eigenvalues -- 0.78246 0.80173 0.80351 0.80895 0.82271 Alpha virt. eigenvalues -- 0.84614 0.85392 0.87198 0.91450 0.91683 Alpha virt. eigenvalues -- 0.92689 0.99064 1.04610 1.12947 1.13792 Alpha virt. eigenvalues -- 1.15894 1.17552 1.25046 1.27873 1.31597 Alpha virt. eigenvalues -- 1.31621 1.31651 1.34039 1.35876 1.40633 Alpha virt. eigenvalues -- 1.40643 1.46030 1.47109 1.49006 1.49408 Alpha virt. eigenvalues -- 1.52344 1.58720 1.61214 1.64200 1.71516 Alpha virt. eigenvalues -- 1.81178 1.84021 1.87830 1.92069 1.96858 Alpha virt. eigenvalues -- 2.00696 2.14839 2.15371 2.21906 2.36428 Alpha virt. eigenvalues -- 2.38361 2.48232 2.49122 2.64286 2.65573 Alpha virt. eigenvalues -- 2.68821 2.68939 2.73652 2.74309 2.78938 Alpha virt. eigenvalues -- 2.80445 2.81061 2.81299 2.83015 2.99237 Alpha virt. eigenvalues -- 3.00789 3.05730 3.09014 3.09059 3.11092 Alpha virt. eigenvalues -- 3.18472 3.19845 3.25648 3.26082 3.26504 Alpha virt. eigenvalues -- 3.27173 3.33103 3.40100 3.40980 3.41419 Alpha virt. eigenvalues -- 3.51010 3.53936 3.56076 3.56108 3.56335 Alpha virt. eigenvalues -- 3.57735 3.58601 3.66294 3.67478 3.68610 Alpha virt. eigenvalues -- 3.74325 3.78134 3.79049 3.84436 3.88660 Alpha virt. eigenvalues -- 3.95478 3.95547 3.96923 3.99898 4.42396 Alpha virt. eigenvalues -- 4.53320 4.55495 4.83107 4.96778 5.00817 Alpha virt. eigenvalues -- 5.06633 5.14032 5.23438 5.62112 5.64414 Alpha virt. eigenvalues -- 23.73678 23.99958 24.00346 24.03926 24.08734 Alpha virt. eigenvalues -- 35.65883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041438 0.328063 0.037215 -0.202808 0.120678 0.272438 2 C 0.328063 4.942610 0.466965 0.055697 -0.202808 0.127807 3 C 0.037215 0.466965 4.834748 0.466965 0.037215 -0.093318 4 C -0.202808 0.055697 0.466965 4.942610 0.328063 0.127807 5 C 0.120678 -0.202808 0.037215 0.328063 5.041438 0.272438 6 N 0.272438 0.127807 -0.093318 0.127807 0.272438 6.737435 7 H 0.015620 -0.005066 0.018953 -0.089485 0.449813 -0.076017 8 H 0.001997 0.017226 -0.047406 0.407357 -0.044544 0.002559 9 H 0.005146 -0.038799 0.404278 -0.038799 0.005146 0.000394 10 H -0.044544 0.407357 -0.047406 0.017226 0.001997 0.002559 11 H 0.449813 -0.089485 0.018953 -0.005066 0.015620 -0.076017 7 8 9 10 11 1 C 0.015620 0.001997 0.005146 -0.044544 0.449813 2 C -0.005066 0.017226 -0.038799 0.407357 -0.089485 3 C 0.018953 -0.047406 0.404278 -0.047406 0.018953 4 C -0.089485 0.407357 -0.038799 0.017226 -0.005066 5 C 0.449813 -0.044544 0.005146 0.001997 0.015620 6 N -0.076017 0.002559 0.000394 0.002559 -0.076017 7 H 0.593546 -0.003009 -0.000391 0.000140 -0.000052 8 H -0.003009 0.581135 -0.005963 -0.000308 0.000140 9 H -0.000391 -0.005963 0.584384 -0.005963 -0.000391 10 H 0.000140 -0.000308 -0.005963 0.581135 -0.003009 11 H -0.000052 0.000140 -0.000391 -0.003009 0.593546 Mulliken charges: 1 1 C -0.025055 2 C -0.009566 3 C -0.097160 4 C -0.009566 5 C -0.025055 6 N -0.298083 7 H 0.095948 8 H 0.090815 9 H 0.090958 10 H 0.090815 11 H 0.095948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070893 2 C 0.081249 3 C -0.006202 4 C 0.081249 5 C 0.070893 6 N -0.298083 Electronic spatial extent (au): = 433.8017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3120 Tot= 2.3120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1678 YY= -29.6166 ZZ= -36.7879 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3104 YY= 5.2409 ZZ= -1.9305 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -16.0537 XYY= 0.0000 XXY= -0.0000 XXZ= 1.2484 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.9753 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.6087 YYYY= -255.1008 ZZZZ= -290.4577 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.7601 XXZZ= -58.2809 YYZZ= -81.6616 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.065361590681D+02 E-N=-9.899765161625D+02 KE= 2.473164022735D+02 Symmetry A1 KE= 1.613323158294D+02 Symmetry A2 KE= 2.280483094090D+00 Symmetry B1 KE= 4.718633362662D+00 Symmetry B2 KE= 7.898496998731D+01 B after Tr= -0.000047 0.000000 -0.001170 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,6,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.39121897 B2=1.38919644 B3=1.38919644 B4=1.39121897 B5=1.33504939 B6=1.08589819 B7=1.08306198 B8=1.08371575 B9=1.08306198 B10=1.08589819 A1=118.5070503 A2=118.55382583 A3=118.5070503 A4=123.5426153 A5=120.34541018 A6=121.27398512 A7=120.72308708 A8=120.21896458 A9=120.34541018 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C5H5N1\ESSELMAN\04-Apr- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H5N pyrid ine\\0,1\C,0.0019008626,0.,0.0025998028\C,0.0043954639,0.,1.3938165365 \C,1.2263503868,0.,2.0546439769\C,2.3908754482,0.,1.2971823468\C,2.280 8790348,0.,-0.0896813856\N,1.1133067032,0.,-0.7370852154\H,3.171694890 5,0.,-0.7106660737\H,3.3669275755,0.,1.7665920844\H,1.2701966561,0.,3. 1374723667\H,-0.9305083919,0.,1.9406053781\H,-0.9362064968,0.,-0.54432 74811\\Version=ES64L-G16RevC.01\State=1-A1\HF=-248.3579442\RMSD=2.307e -09\RMSF=6.844e-05\Dipole=0.0368021,0.,0.9088654\Quadrupole=3.8877214, -2.4611889,-1.4265325,0.,-0.21554,0.\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 10:48:29 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/238673/Gau-104856.chk" -------------- C5H5N pyridine -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0019008626,0.,0.0025998028 C,0,0.0043954639,0.,1.3938165365 C,0,1.2263503868,0.,2.0546439769 C,0,2.3908754482,0.,1.2971823468 C,0,2.2808790348,0.,-0.0896813856 N,0,1.1133067032,0.,-0.7370852154 H,0,3.1716948905,0.,-0.7106660737 H,0,3.3669275755,0.,1.7665920844 H,0,1.2701966561,0.,3.1374723667 H,0,-0.9305083919,0.,1.9406053781 H,0,-0.9362064968,0.,-0.5443274811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.335 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3912 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0831 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.335 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.5426 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.3454 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 116.112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5071 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.219 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 121.274 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.5538 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7231 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7231 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5071 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.274 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.5426 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.3454 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 116.112 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.3468 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,1) 180.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001901 -0.000000 0.002600 2 6 0 0.004395 -0.000000 1.393817 3 6 0 1.226350 0.000000 2.054644 4 6 0 2.390875 0.000000 1.297182 5 6 0 2.280879 0.000000 -0.089681 6 7 0 1.113307 -0.000000 -0.737085 7 1 0 3.171695 0.000000 -0.710666 8 1 0 3.366928 0.000000 1.766592 9 1 0 1.270197 0.000000 3.137472 10 1 0 -0.930508 -0.000000 1.940605 11 1 0 -0.936206 -0.000000 -0.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391219 0.000000 3 C 2.389595 1.389196 0.000000 4 C 2.717194 2.388436 1.389196 0.000000 5 C 2.280846 2.717194 2.389595 1.391219 0.000000 6 N 1.335049 2.402171 2.794017 2.402171 1.335049 7 H 3.249053 3.802714 3.381021 2.154329 1.085898 8 H 3.799352 3.383132 2.159871 1.083062 2.150640 9 H 3.381716 2.154667 1.083716 2.154667 3.381716 10 H 2.150640 1.083062 2.159871 3.383132 3.799352 11 H 1.085898 2.154329 3.381021 3.802714 3.249053 6 7 8 9 10 6 N 0.000000 7 H 2.058558 0.000000 8 H 3.368562 2.484939 0.000000 9 H 3.877733 4.292303 2.505113 0.000000 10 H 3.368562 4.884395 4.300958 2.505113 0.000000 11 H 2.058558 4.111268 4.884395 4.292303 2.484939 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 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 1.140423 0.719879 2 6 0 -0.000000 1.194218 -0.670300 3 6 0 -0.000000 0.000000 -1.380025 4 6 0 -0.000000 -1.194218 -0.670300 5 6 0 -0.000000 -1.140423 0.719879 6 7 0 0.000000 -0.000000 1.413992 7 1 0 0.000000 -2.055634 1.304314 8 1 0 0.000000 -2.150479 -1.178815 9 1 0 -0.000000 0.000000 -2.463741 10 1 0 0.000000 2.150479 -1.178815 11 1 0 0.000000 2.055634 1.304314 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0684189 5.8521390 2.9791584 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 86 symmetry adapted cartesian basis functions of A1 symmetry. There are 22 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 78 symmetry adapted basis functions of A1 symmetry. There are 22 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 192 basis functions, 292 primitive gaussians, 204 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5361590681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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= 192 RedAO= T EigKep= 1.90D-05 NBF= 78 22 31 61 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 78 22 31 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238673/Gau-104856.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) 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) = -248.357944240 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 192 NOA= 21 NOB= 21 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.77108430D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.50D-14 4.17D-09 XBig12= 9.01D+01 6.36D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.50D-14 4.17D-09 XBig12= 3.11D+01 1.61D+00. 24 vectors produced by pass 2 Test12= 1.50D-14 4.17D-09 XBig12= 6.89D-01 1.29D-01. 24 vectors produced by pass 3 Test12= 1.50D-14 4.17D-09 XBig12= 7.69D-03 2.29D-02. 24 vectors produced by pass 4 Test12= 1.50D-14 4.17D-09 XBig12= 4.08D-05 1.55D-03. 23 vectors produced by pass 5 Test12= 1.50D-14 4.17D-09 XBig12= 1.13D-07 5.04D-05. 12 vectors produced by pass 6 Test12= 1.50D-14 4.17D-09 XBig12= 1.71D-10 2.34D-06. 3 vectors produced by pass 7 Test12= 1.50D-14 4.17D-09 XBig12= 2.41D-13 7.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 158 with 24 vectors. Isotropic polarizability for W= 0.000000 62.10 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31488 -10.21168 -10.21168 -10.19835 -10.18840 Alpha occ. eigenvalues -- -10.18837 -0.95127 -0.81451 -0.77090 -0.63914 Alpha occ. eigenvalues -- -0.63741 -0.53857 -0.49161 -0.47844 -0.43845 Alpha occ. eigenvalues -- -0.41381 -0.40778 -0.37413 -0.29861 -0.27377 Alpha occ. eigenvalues -- -0.26562 Alpha virt. eigenvalues -- -0.04076 -0.02745 0.00039 0.01956 0.02719 Alpha virt. eigenvalues -- 0.04649 0.05069 0.05400 0.06188 0.08499 Alpha virt. eigenvalues -- 0.08520 0.09423 0.09720 0.11776 0.13587 Alpha virt. eigenvalues -- 0.13880 0.13891 0.14473 0.14916 0.15692 Alpha virt. eigenvalues -- 0.16582 0.19427 0.19938 0.20165 0.20722 Alpha virt. eigenvalues -- 0.20893 0.22394 0.23180 0.24367 0.24930 Alpha virt. eigenvalues -- 0.27507 0.29644 0.30504 0.31567 0.31639 Alpha virt. eigenvalues -- 0.32604 0.42711 0.45311 0.47532 0.47948 Alpha virt. eigenvalues -- 0.50277 0.50824 0.52204 0.52612 0.54416 Alpha virt. eigenvalues -- 0.55862 0.56503 0.60007 0.60944 0.61224 Alpha virt. eigenvalues -- 0.61887 0.62333 0.63334 0.64986 0.68447 Alpha virt. eigenvalues -- 0.72363 0.73087 0.75781 0.76926 0.78175 Alpha virt. eigenvalues -- 0.78246 0.80173 0.80351 0.80895 0.82271 Alpha virt. eigenvalues -- 0.84614 0.85392 0.87198 0.91450 0.91683 Alpha virt. eigenvalues -- 0.92689 0.99064 1.04610 1.12947 1.13792 Alpha virt. eigenvalues -- 1.15894 1.17552 1.25046 1.27873 1.31597 Alpha virt. eigenvalues -- 1.31621 1.31651 1.34039 1.35876 1.40633 Alpha virt. eigenvalues -- 1.40643 1.46030 1.47109 1.49006 1.49408 Alpha virt. eigenvalues -- 1.52344 1.58720 1.61214 1.64200 1.71516 Alpha virt. eigenvalues -- 1.81178 1.84021 1.87830 1.92069 1.96858 Alpha virt. eigenvalues -- 2.00696 2.14839 2.15371 2.21906 2.36428 Alpha virt. eigenvalues -- 2.38361 2.48232 2.49122 2.64286 2.65573 Alpha virt. eigenvalues -- 2.68821 2.68939 2.73652 2.74309 2.78938 Alpha virt. eigenvalues -- 2.80445 2.81061 2.81299 2.83015 2.99237 Alpha virt. eigenvalues -- 3.00789 3.05730 3.09014 3.09059 3.11092 Alpha virt. eigenvalues -- 3.18472 3.19845 3.25648 3.26082 3.26504 Alpha virt. eigenvalues -- 3.27173 3.33103 3.40100 3.40980 3.41419 Alpha virt. eigenvalues -- 3.51010 3.53936 3.56076 3.56108 3.56335 Alpha virt. eigenvalues -- 3.57735 3.58601 3.66294 3.67478 3.68610 Alpha virt. eigenvalues -- 3.74325 3.78134 3.79049 3.84436 3.88660 Alpha virt. eigenvalues -- 3.95478 3.95547 3.96923 3.99898 4.42396 Alpha virt. eigenvalues -- 4.53320 4.55495 4.83107 4.96778 5.00817 Alpha virt. eigenvalues -- 5.06633 5.14032 5.23438 5.62112 5.64414 Alpha virt. eigenvalues -- 23.73678 23.99958 24.00346 24.03926 24.08734 Alpha virt. eigenvalues -- 35.65883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041437 0.328063 0.037215 -0.202808 0.120678 0.272438 2 C 0.328063 4.942610 0.466964 0.055697 -0.202808 0.127807 3 C 0.037215 0.466964 4.834749 0.466964 0.037215 -0.093318 4 C -0.202808 0.055697 0.466964 4.942610 0.328063 0.127807 5 C 0.120678 -0.202808 0.037215 0.328063 5.041437 0.272438 6 N 0.272438 0.127807 -0.093318 0.127807 0.272438 6.737435 7 H 0.015620 -0.005066 0.018953 -0.089485 0.449813 -0.076017 8 H 0.001997 0.017226 -0.047406 0.407357 -0.044544 0.002559 9 H 0.005146 -0.038799 0.404278 -0.038799 0.005146 0.000394 10 H -0.044544 0.407357 -0.047406 0.017226 0.001997 0.002559 11 H 0.449813 -0.089485 0.018953 -0.005066 0.015620 -0.076017 7 8 9 10 11 1 C 0.015620 0.001997 0.005146 -0.044544 0.449813 2 C -0.005066 0.017226 -0.038799 0.407357 -0.089485 3 C 0.018953 -0.047406 0.404278 -0.047406 0.018953 4 C -0.089485 0.407357 -0.038799 0.017226 -0.005066 5 C 0.449813 -0.044544 0.005146 0.001997 0.015620 6 N -0.076017 0.002559 0.000394 0.002559 -0.076017 7 H 0.593546 -0.003009 -0.000391 0.000140 -0.000052 8 H -0.003009 0.581135 -0.005963 -0.000308 0.000140 9 H -0.000391 -0.005963 0.584384 -0.005963 -0.000391 10 H 0.000140 -0.000308 -0.005963 0.581135 -0.003009 11 H -0.000052 0.000140 -0.000391 -0.003009 0.593546 Mulliken charges: 1 1 C -0.025054 2 C -0.009566 3 C -0.097161 4 C -0.009566 5 C -0.025054 6 N -0.298083 7 H 0.095948 8 H 0.090815 9 H 0.090958 10 H 0.090815 11 H 0.095948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070894 2 C 0.081249 3 C -0.006203 4 C 0.081249 5 C 0.070894 6 N -0.298083 APT charges: 1 1 C 0.190787 2 C -0.110299 3 C 0.083376 4 C -0.110299 5 C 0.190787 6 N -0.397445 7 H 0.018034 8 H 0.038706 9 H 0.039614 10 H 0.038706 11 H 0.018034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.208821 2 C -0.071593 3 C 0.122990 4 C -0.071593 5 C 0.208821 6 N -0.397445 Electronic spatial extent (au): = 433.8017 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3120 Tot= 2.3120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1678 YY= -29.6166 ZZ= -36.7879 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3104 YY= 5.2409 ZZ= -1.9305 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -16.0537 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2484 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9753 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.6087 YYYY= -255.1007 ZZZZ= -290.4577 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7601 XXZZ= -58.2809 YYZZ= -81.6616 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.065361590681D+02 E-N=-9.899765179375D+02 KE= 2.473164029475D+02 Symmetry A1 KE= 1.613323164083D+02 Symmetry A2 KE= 2.280483030521D+00 Symmetry B1 KE= 4.718633600047D+00 Symmetry B2 KE= 7.898496990866D+01 Exact polarizability: 38.956 0.000 75.754 0.000 0.000 71.589 Approx polarizability: 58.853 0.000 123.482 0.000 0.000 118.670 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 --- -6.8883 -1.7929 -0.0004 0.0005 0.0029 5.7320 Low frequencies --- 383.3052 418.8860 618.4113 Diagonal vibrational polarizability: 4.4843415 0.6305527 1.0631804 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- 383.3052 418.8860 618.4113 Red. masses -- 2.5210 3.7352 7.1648 Frc consts -- 0.2182 0.3861 1.6144 IR Inten -- 0.0000 3.8486 4.1193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.00 -0.00 -0.12 -0.00 0.00 0.00 -0.21 0.03 2 6 0.19 -0.00 -0.00 -0.16 -0.00 -0.00 0.00 -0.24 -0.04 3 6 0.00 0.00 0.00 0.27 0.00 -0.00 -0.00 -0.00 -0.40 4 6 -0.19 0.00 0.00 -0.16 -0.00 -0.00 0.00 0.24 -0.04 5 6 0.18 0.00 -0.00 -0.12 -0.00 -0.00 -0.00 0.21 0.03 6 7 0.00 -0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.40 7 1 0.51 -0.00 0.00 -0.23 0.00 0.00 -0.00 0.02 -0.27 8 1 -0.41 0.00 0.00 -0.31 0.00 -0.00 -0.00 0.07 0.27 9 1 0.00 -0.00 0.00 0.68 -0.00 0.00 -0.00 0.00 -0.40 10 1 0.41 0.00 -0.00 -0.31 -0.00 0.00 -0.00 -0.07 0.27 11 1 -0.51 -0.00 -0.00 -0.23 -0.00 -0.00 -0.00 -0.02 -0.27 4 5 6 B2 B1 B1 Frequencies -- 671.0251 714.8632 762.5189 Red. masses -- 6.3716 1.2983 2.4772 Frc consts -- 1.6904 0.3909 0.8486 IR Inten -- 0.2156 67.6026 7.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.23 0.23 0.04 0.00 0.00 -0.16 -0.00 0.00 2 6 0.00 -0.24 0.24 -0.10 -0.00 0.00 0.09 0.00 -0.00 3 6 -0.00 -0.16 -0.00 0.01 -0.00 -0.00 -0.17 -0.00 -0.00 4 6 0.00 -0.24 -0.24 -0.10 -0.00 -0.00 0.09 -0.00 0.00 5 6 -0.00 0.23 -0.23 0.04 0.00 -0.00 -0.16 -0.00 0.00 6 7 0.00 0.14 -0.00 -0.06 0.00 0.00 0.18 -0.00 0.00 7 1 -0.00 0.28 -0.15 0.46 -0.00 -0.00 -0.07 -0.00 -0.00 8 1 -0.00 -0.34 -0.05 0.36 -0.00 0.00 0.64 -0.00 -0.00 9 1 -0.00 0.27 -0.00 0.54 -0.00 -0.00 0.20 0.00 -0.00 10 1 -0.00 -0.34 0.05 0.36 0.00 -0.00 0.64 0.00 -0.00 11 1 -0.00 0.28 0.15 0.46 0.00 0.00 -0.07 -0.00 0.00 7 8 9 A2 B1 A2 Frequencies -- 890.9042 956.6211 1001.4446 Red. masses -- 1.2487 1.3390 1.4801 Frc consts -- 0.5839 0.7219 0.8746 IR Inten -- 0.0000 0.0230 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.00 -0.10 0.00 0.00 0.12 0.00 -0.00 2 6 0.09 -0.00 0.00 0.02 0.00 -0.00 -0.08 0.00 -0.00 3 6 -0.00 0.00 0.00 0.09 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.09 0.00 0.00 0.02 -0.00 -0.00 0.08 -0.00 -0.00 5 6 -0.05 0.00 0.00 -0.10 -0.00 -0.00 -0.12 0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 7 1 0.32 -0.00 -0.00 0.57 -0.00 -0.00 0.62 -0.00 -0.00 8 1 0.62 -0.00 0.00 -0.10 -0.00 0.00 -0.31 0.00 -0.00 9 1 0.00 0.00 0.00 -0.55 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.62 -0.00 0.00 -0.10 -0.00 -0.00 0.31 0.00 -0.00 11 1 -0.32 -0.00 -0.00 0.57 0.00 0.00 -0.62 -0.00 -0.00 10 11 12 B1 A1 A1 Frequencies -- 1009.0662 1010.5791 1050.0652 Red. masses -- 1.3166 7.0157 4.2570 Frc consts -- 0.7898 4.2215 2.7656 IR Inten -- 0.0065 4.8029 7.8705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 0.09 0.01 -0.00 -0.18 -0.19 2 6 0.08 -0.00 0.00 0.00 0.33 -0.22 -0.00 -0.05 -0.03 3 6 -0.11 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.37 4 6 0.08 0.00 -0.00 -0.00 -0.33 -0.22 -0.00 0.05 -0.03 5 6 -0.03 0.00 -0.00 0.00 -0.09 0.01 0.00 0.18 -0.19 6 7 -0.01 0.00 -0.00 -0.00 0.00 0.42 0.00 0.00 0.12 7 1 0.23 -0.00 -0.00 -0.00 -0.09 0.02 -0.00 0.04 -0.44 8 1 -0.47 0.00 -0.00 0.00 -0.25 -0.41 0.00 0.18 -0.23 9 1 0.65 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 0.39 10 1 -0.47 -0.00 0.00 -0.00 0.25 -0.41 0.00 -0.18 -0.23 11 1 0.23 0.00 -0.00 0.00 0.09 0.02 0.00 -0.04 -0.44 13 14 15 B2 A1 B2 Frequencies -- 1076.6653 1094.0190 1171.1013 Red. masses -- 1.7990 1.8156 1.1858 Frc consts -- 1.2287 1.2803 0.9582 IR Inten -- 0.0445 3.2841 2.6823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.12 -0.00 -0.14 -0.04 0.00 -0.02 0.02 2 6 -0.00 -0.07 0.08 0.00 0.12 0.03 0.00 -0.03 -0.05 3 6 0.00 0.09 -0.00 -0.00 0.00 -0.02 -0.00 0.09 -0.00 4 6 0.00 -0.07 -0.08 0.00 -0.12 0.03 0.00 -0.03 0.05 5 6 -0.00 -0.06 0.12 -0.00 0.14 -0.04 0.00 -0.02 -0.02 6 7 -0.00 0.08 -0.00 0.00 0.00 -0.04 -0.00 0.01 -0.00 7 1 0.00 0.11 0.39 0.00 0.21 0.07 -0.00 -0.06 -0.07 8 1 -0.00 0.07 -0.37 -0.00 -0.39 0.52 -0.00 -0.23 0.43 9 1 -0.00 0.55 -0.00 0.00 0.00 -0.03 0.00 0.69 -0.00 10 1 0.00 0.07 0.37 -0.00 0.39 0.52 -0.00 -0.23 -0.43 11 1 0.00 0.11 -0.39 0.00 -0.21 0.07 0.00 -0.06 0.07 16 17 18 A1 B2 B2 Frequencies -- 1241.4014 1276.5598 1390.5212 Red. masses -- 1.2972 5.8726 1.2018 Frc consts -- 1.1778 5.6384 1.3692 IR Inten -- 4.0540 0.0545 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.05 0.00 -0.18 0.24 -0.00 -0.02 0.05 2 6 0.00 0.00 -0.04 -0.00 -0.11 -0.18 0.00 0.01 0.03 3 6 0.00 -0.00 -0.00 -0.00 0.20 -0.00 0.00 0.08 0.00 4 6 -0.00 -0.00 -0.04 -0.00 -0.11 0.18 -0.00 0.01 -0.03 5 6 -0.00 0.09 0.05 0.00 -0.18 -0.24 -0.00 -0.02 -0.05 6 7 0.00 0.00 -0.03 -0.00 0.34 -0.00 0.00 -0.06 0.00 7 1 0.00 0.37 0.46 -0.00 -0.02 -0.04 0.00 0.33 0.49 8 1 0.00 0.16 -0.34 0.00 0.17 -0.35 0.00 -0.14 0.25 9 1 -0.00 -0.00 -0.00 -0.00 -0.52 -0.00 -0.00 -0.33 0.00 10 1 -0.00 -0.16 -0.34 0.00 0.17 0.35 0.00 -0.14 -0.25 11 1 -0.00 -0.37 0.46 -0.00 -0.02 0.04 0.00 0.33 -0.49 19 20 21 B2 A1 B2 Frequencies -- 1475.1607 1516.5805 1616.6164 Red. masses -- 2.0663 1.9253 5.2837 Frc consts -- 2.6492 2.6091 8.1359 IR Inten -- 26.6434 2.2033 9.2370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.08 -0.00 0.11 -0.09 -0.00 0.17 -0.10 2 6 -0.00 -0.01 -0.15 0.00 -0.10 -0.07 0.00 -0.21 -0.07 3 6 0.00 -0.08 -0.00 -0.00 0.00 0.08 -0.00 0.40 -0.00 4 6 -0.00 -0.01 0.15 -0.00 0.10 -0.07 0.00 -0.21 0.07 5 6 -0.00 0.07 -0.08 0.00 -0.11 -0.09 -0.00 0.17 0.10 6 7 0.00 -0.14 0.00 -0.00 -0.00 0.08 0.00 -0.20 -0.00 7 1 0.00 0.28 0.22 0.00 0.25 0.47 0.00 -0.08 -0.28 8 1 0.00 0.26 -0.33 0.00 -0.14 0.39 0.00 -0.09 -0.21 9 1 0.00 0.55 0.00 0.00 -0.00 0.10 -0.00 -0.59 0.00 10 1 -0.00 0.26 0.33 0.00 0.14 0.39 0.00 -0.09 0.21 11 1 -0.00 0.28 -0.22 -0.00 -0.25 0.47 0.00 -0.08 0.28 22 23 24 A1 B2 A1 Frequencies -- 1622.5273 3144.8254 3147.1440 Red. masses -- 4.8535 1.0875 1.0905 Frc consts -- 7.5281 6.3367 6.3637 IR Inten -- 23.7656 26.5143 3.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.25 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 0.00 0.08 0.28 0.00 0.01 -0.00 0.00 -0.02 0.01 3 6 -0.00 0.00 -0.16 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 -0.00 -0.08 0.28 -0.00 0.01 0.00 0.00 0.02 0.01 5 6 0.00 -0.06 -0.25 -0.00 -0.05 0.03 -0.00 -0.05 0.03 6 7 -0.00 -0.00 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 0.28 0.24 0.00 0.58 -0.38 0.00 0.56 -0.36 8 1 0.00 0.26 -0.33 -0.00 -0.13 -0.06 -0.00 -0.19 -0.09 9 1 -0.00 -0.00 -0.18 -0.00 -0.00 -0.00 0.00 0.00 0.12 10 1 -0.00 -0.26 -0.33 0.00 -0.13 0.06 -0.00 0.19 -0.09 11 1 0.00 -0.28 0.24 -0.00 0.58 0.38 0.00 -0.56 -0.36 25 26 27 A1 B2 A1 Frequencies -- 3167.8301 3182.8122 3190.4945 Red. masses -- 1.0888 1.0929 1.0982 Frc consts -- 6.4377 6.5232 6.5866 IR Inten -- 4.6124 24.2247 6.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 2 6 0.00 -0.03 0.02 0.00 -0.05 0.03 -0.00 0.05 -0.02 3 6 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.05 4 6 0.00 0.03 0.02 -0.00 -0.05 -0.03 -0.00 -0.05 -0.02 5 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.15 0.10 0.00 0.11 -0.08 0.00 0.10 -0.07 8 1 -0.00 -0.32 -0.17 0.00 0.61 0.33 0.00 0.50 0.27 9 1 -0.00 -0.00 0.82 0.00 -0.01 -0.00 -0.00 -0.00 0.56 10 1 -0.00 0.32 -0.17 -0.00 0.61 -0.33 0.00 -0.50 0.27 11 1 -0.00 0.15 0.10 -0.00 0.11 0.08 0.00 -0.10 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 297.398917 308.390011 605.788928 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.29124 0.28086 0.14298 Rotational constants (GHZ): 6.06842 5.85214 2.97916 Zero-point vibrational energy 232087.2 (Joules/Mol) 55.47017 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 551.49 602.68 889.76 965.46 1028.53 (Kelvin) 1097.09 1281.81 1376.36 1440.86 1451.82 1454.00 1510.81 1549.08 1574.05 1684.95 1786.10 1836.68 2000.65 2122.43 2182.02 2325.95 2334.45 4524.70 4528.04 4557.80 4579.36 4590.41 Zero-point correction= 0.088397 (Hartree/Particle) Thermal correction to Energy= 0.092678 Thermal correction to Enthalpy= 0.093622 Thermal correction to Gibbs Free Energy= 0.061656 Sum of electronic and zero-point Energies= -248.269547 Sum of electronic and thermal Energies= -248.265266 Sum of electronic and thermal Enthalpies= -248.264322 Sum of electronic and thermal Free Energies= -248.296289 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.156 16.175 67.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 24.144 Vibrational 56.379 10.213 4.119 Vibration 1 0.753 1.506 1.026 Vibration 2 0.782 1.429 0.896 Vibration 3 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.436935D-28 -28.359584 -65.300355 Total V=0 0.199681D+13 12.300336 28.322571 Vib (Bot) 0.374954D-40 -40.426022 -93.084356 Vib (Bot) 1 0.470608D+00 -0.327341 -0.753730 Vib (Bot) 2 0.419538D+00 -0.377229 -0.868602 Vib (Bot) 3 0.236874D+00 -0.625483 -1.440227 Vib (V=0) 0.171355D+01 0.233898 0.538569 Vib (V=0) 1 0.118664D+01 0.074318 0.171124 Vib (V=0) 2 0.115270D+01 0.061715 0.142103 Vib (V=0) 3 0.105327D+01 0.022540 0.051901 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276212D+08 7.441242 17.134094 Rotational 0.421887D+05 4.625196 10.649908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125288 -0.000000000 -0.000195369 2 6 0.000005623 -0.000000000 0.000079946 3 6 -0.000000876 0.000000000 -0.000021622 4 6 0.000000859 -0.000000000 0.000080139 5 6 -0.000140673 -0.000000000 -0.000184599 6 7 0.000007225 -0.000000000 0.000178418 7 1 0.000006593 0.000000000 0.000006288 8 1 0.000017220 0.000000000 0.000020215 9 1 0.000000334 -0.000000000 0.000008244 10 1 -0.000015529 0.000000000 0.000021542 11 1 -0.000006064 0.000000000 0.000006800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195369 RMS 0.000068441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135215 RMS 0.000035894 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01550 0.01723 0.02258 0.02599 0.02905 Eigenvalues --- 0.02997 0.03555 0.03928 0.10656 0.11357 Eigenvalues --- 0.12181 0.13006 0.13336 0.19640 0.21109 Eigenvalues --- 0.22602 0.26653 0.34689 0.34790 0.35527 Eigenvalues --- 0.35738 0.35809 0.41377 0.43136 0.46348 Eigenvalues --- 0.49375 0.54448 Angle between quadratic step and forces= 26.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007603 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.95D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 0.00010 0.00000 0.00025 0.00025 2.62927 R2 2.52288 -0.00014 0.00000 -0.00033 -0.00033 2.52255 R3 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 R4 2.62520 -0.00001 0.00000 -0.00001 -0.00001 2.62519 R5 2.04669 0.00002 0.00000 0.00006 0.00006 2.04675 R6 2.62520 -0.00001 0.00000 -0.00001 -0.00001 2.62519 R7 2.04793 0.00001 0.00000 0.00003 0.00003 2.04796 R8 2.62902 0.00010 0.00000 0.00025 0.00025 2.62927 R9 2.04669 0.00002 0.00000 0.00006 0.00006 2.04675 R10 2.52288 -0.00014 0.00000 -0.00033 -0.00033 2.52255 R11 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 A1 2.15623 0.00000 0.00000 -0.00006 -0.00006 2.15616 A2 2.10042 -0.00001 0.00000 -0.00011 -0.00011 2.10032 A3 2.02654 0.00001 0.00000 0.00017 0.00017 2.02671 A4 2.06834 -0.00002 0.00000 -0.00009 -0.00009 2.06825 A5 2.09822 0.00002 0.00000 0.00012 0.00012 2.09834 A6 2.11663 -0.00000 0.00000 -0.00004 -0.00004 2.11659 A7 2.06915 -0.00001 0.00000 0.00006 0.00006 2.06921 A8 2.10702 0.00000 0.00000 -0.00003 -0.00003 2.10699 A9 2.10702 0.00000 0.00000 -0.00003 -0.00003 2.10699 A10 2.06834 -0.00002 0.00000 -0.00009 -0.00009 2.06825 A11 2.11663 -0.00000 0.00000 -0.00004 -0.00004 2.11659 A12 2.09822 0.00002 0.00000 0.00012 0.00012 2.09834 A13 2.15623 0.00000 0.00000 -0.00006 -0.00006 2.15616 A14 2.10042 -0.00001 0.00000 -0.00011 -0.00011 2.10032 A15 2.02654 0.00001 0.00000 0.00017 0.00017 2.02671 A16 2.04809 0.00005 0.00000 0.00024 0.00024 2.04832 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-8.121770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.335 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3892 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3912 -DE/DX = 0.0001 ! ! R9 R(4,8) 1.0831 -DE/DX = 0.0 ! ! R10 R(5,6) 1.335 -DE/DX = -0.0001 ! ! R11 R(5,7) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.5426 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3454 -DE/DX = 0.0 ! ! A3 A(6,1,11) 116.112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5071 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.219 -DE/DX = 0.0 ! ! A6 A(3,2,10) 121.274 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.5538 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7231 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7231 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5071 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.274 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.5426 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.3454 -DE/DX = 0.0 ! ! A15 A(6,5,7) 116.112 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.3468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -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 0.909609D+00 0.231200D+01 0.771199D+01 x 0.368020D-01 0.935415D-01 0.312021D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.908864D+00 0.231010D+01 0.770567D+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 0.620996D+02 0.920221D+01 0.102388D+02 aniso 0.349020D+02 0.517194D+01 0.575456D+01 xx 0.757471D+02 0.112246D+02 0.124890D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.389562D+02 0.577272D+01 0.642301D+01 zx -0.168388D+00 -0.249525D-01 -0.277634D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.715954D+02 0.106093D+02 0.118045D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00339040 -0.00000000 0.00505423 6 -0.09826733 -0.00000000 2.63211090 6 2.15847729 -0.00000000 3.97329803 6 4.41522192 0.00000000 2.63211090 6 4.31356419 0.00000000 0.00505423 7 2.15847729 -0.00000000 -1.30662881 1 6.04306231 0.00000000 -1.09936697 1 6.22229329 0.00000000 3.59306624 1 2.15847729 -0.00000000 6.02122399 1 -1.90533870 -0.00000000 3.59306624 1 -1.72610772 -0.00000000 -1.09936697 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.909609D+00 0.231200D+01 0.771199D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.909609D+00 0.231200D+01 0.771199D+01 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 0.620996D+02 0.920221D+01 0.102388D+02 aniso 0.349020D+02 0.517194D+01 0.575456D+01 xx 0.757539D+02 0.112256D+02 0.124901D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.389562D+02 0.577272D+01 0.642301D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.715886D+02 0.106083D+02 0.118034D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C5H5N1\ESSELMAN\04-Apr- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H5N pyridine\\0,1\C,0.0019008626,0.,0.0025998028\C,0.00 43954639,0.,1.3938165365\C,1.2263503868,0.,2.0546439769\C,2.3908754482 ,0.,1.2971823468\C,2.2808790348,0.,-0.0896813856\N,1.1133067032,0.,-0. 7370852154\H,3.1716948905,0.,-0.7106660737\H,3.3669275755,0.,1.7665920 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was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 5 minutes 17.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 18.4 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 10:53:47 2025.