Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125033/Gau-8982.inp" -scrdir="/scratch/webmo-13362/125033/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8983. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Singlet imidazolin-2-ylidene ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.43694 B2 1.43694 B3 1.37571 B4 1.37571 B5 1.09882 B6 1.09882 B7 1.01945 B8 1.01945 A1 109.2684 A2 103.91665 A3 103.91665 A4 122.64648 A5 125.90437 A6 115.23282 A7 140.85053 D1 0. D2 0. D3 180. D4 180. D5 -180. D6 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4369 estimate D2E/DX2 ! ! R2 R(1,5) 1.3757 estimate D2E/DX2 ! ! R3 R(1,9) 1.0194 estimate D2E/DX2 ! ! R4 R(2,3) 1.4369 estimate D2E/DX2 ! ! R5 R(3,4) 1.3757 estimate D2E/DX2 ! ! R6 R(3,8) 1.0194 estimate D2E/DX2 ! ! R7 R(4,5) 1.3374 estimate D2E/DX2 ! ! R8 R(4,7) 1.0988 estimate D2E/DX2 ! ! R9 R(5,6) 1.0988 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.9166 estimate D2E/DX2 ! ! A2 A(2,1,9) 140.8505 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.2328 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.2684 estimate D2E/DX2 ! ! A5 A(2,3,4) 103.9166 estimate D2E/DX2 ! ! A6 A(2,3,8) 140.8505 estimate D2E/DX2 ! ! A7 A(4,3,8) 115.2328 estimate D2E/DX2 ! ! A8 A(3,4,5) 111.4492 estimate D2E/DX2 ! ! A9 A(3,4,7) 122.6465 estimate D2E/DX2 ! ! A10 A(5,4,7) 125.9044 estimate D2E/DX2 ! ! A11 A(1,5,4) 111.4492 estimate D2E/DX2 ! ! A12 A(1,5,6) 122.6465 estimate D2E/DX2 ! ! A13 A(4,5,6) 125.9044 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D5 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D6 D(9,1,5,6) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,7) -180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D15 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.436938 3 7 0 1.356445 0.000000 1.911118 4 6 0 2.109431 0.000000 0.759780 5 6 0 1.335325 0.000000 -0.330871 6 1 0 1.688163 0.000000 -1.371503 7 1 0 3.208204 0.000000 0.770108 8 1 0 1.890351 0.000000 2.779578 9 1 0 -0.643625 0.000000 -0.790585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.436938 0.000000 3 N 2.343569 1.436938 0.000000 4 C 2.242089 2.215455 1.375706 0.000000 5 C 1.375706 2.215455 2.242089 1.337445 0.000000 6 H 2.175067 3.276772 3.299339 2.172518 1.098822 7 H 3.299339 3.276772 2.175067 1.098822 2.172518 8 H 3.361470 2.318644 1.019450 2.031645 3.159580 9 H 1.019450 2.318644 3.361470 3.159580 2.031645 6 7 8 9 6 H 0.000000 7 H 2.626218 0.000000 8 H 4.156002 2.403061 0.000000 9 H 2.403061 4.156002 4.378025 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.171784 0.405038 2 6 0 0.000000 0.000000 1.236730 3 7 0 0.000000 -1.171784 0.405038 4 6 0 0.000000 -0.668723 -0.875390 5 6 0 0.000000 0.668723 -0.875390 6 1 0 0.000000 1.313109 -1.765432 7 1 0 0.000000 -1.313109 -1.765432 8 1 0 0.000000 -2.189012 0.472311 9 1 0 0.000000 2.189012 0.472311 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5342311 8.1092578 4.5820177 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.2312772388 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.67D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.196771107 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) Virtual (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.37249 -14.37248 -10.21635 -10.20107 -10.20023 Alpha occ. eigenvalues -- -1.01033 -0.91007 -0.73860 -0.67147 -0.59119 Alpha occ. eigenvalues -- -0.52718 -0.52390 -0.43673 -0.43247 -0.42922 Alpha occ. eigenvalues -- -0.32381 -0.23121 -0.20553 Alpha virt. eigenvalues -- -0.01334 0.00336 0.00696 0.02676 0.02785 Alpha virt. eigenvalues -- 0.04677 0.05528 0.05802 0.08048 0.09746 Alpha virt. eigenvalues -- 0.10289 0.10438 0.10632 0.13543 0.14906 Alpha virt. eigenvalues -- 0.15435 0.15590 0.17756 0.18801 0.19573 Alpha virt. eigenvalues -- 0.19585 0.21504 0.21548 0.25143 0.25733 Alpha virt. eigenvalues -- 0.27226 0.29101 0.30276 0.32835 0.40129 Alpha virt. eigenvalues -- 0.42329 0.45682 0.48947 0.50311 0.52940 Alpha virt. eigenvalues -- 0.55172 0.56545 0.58715 0.59126 0.60500 Alpha virt. eigenvalues -- 0.61464 0.63599 0.64142 0.73123 0.73656 Alpha virt. eigenvalues -- 0.74842 0.75122 0.76341 0.76727 0.80668 Alpha virt. eigenvalues -- 0.82516 0.83404 0.87350 0.87861 0.89852 Alpha virt. eigenvalues -- 0.91632 0.94069 0.96349 1.01647 1.06164 Alpha virt. eigenvalues -- 1.14819 1.20068 1.23502 1.24857 1.32051 Alpha virt. eigenvalues -- 1.35138 1.35411 1.36762 1.37641 1.38493 Alpha virt. eigenvalues -- 1.40979 1.41633 1.43943 1.61963 1.62594 Alpha virt. eigenvalues -- 1.63493 1.68781 1.70752 1.72867 1.75030 Alpha virt. eigenvalues -- 1.82553 1.93528 1.96238 2.03725 2.09273 Alpha virt. eigenvalues -- 2.25768 2.31910 2.39073 2.48263 2.58395 Alpha virt. eigenvalues -- 2.63556 2.66958 2.67914 2.73940 2.82911 Alpha virt. eigenvalues -- 2.83863 2.87687 2.89507 3.09625 3.10016 Alpha virt. eigenvalues -- 3.10975 3.22855 3.30737 3.32039 3.35288 Alpha virt. eigenvalues -- 3.40163 3.43079 3.45393 3.48326 3.50762 Alpha virt. eigenvalues -- 3.55516 3.58510 3.62375 3.62613 3.69548 Alpha virt. eigenvalues -- 3.71174 3.73564 3.83188 3.85987 3.85987 Alpha virt. eigenvalues -- 3.96923 4.60539 4.60815 4.86875 4.90531 Alpha virt. eigenvalues -- 4.93147 4.95165 4.98946 5.00971 5.20983 Alpha virt. eigenvalues -- 5.26571 5.27864 5.32317 5.43617 5.48172 Alpha virt. eigenvalues -- 5.58599 23.72664 23.96545 24.14549 35.54147 Alpha virt. eigenvalues -- 35.56237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.414544 0.221942 0.088149 -0.179855 0.276353 -0.034325 2 C 0.221942 5.925563 0.221942 -0.033797 -0.033797 0.008788 3 N 0.088149 0.221942 6.414544 0.276353 -0.179855 0.011123 4 C -0.179855 -0.033797 0.276353 5.130001 0.547591 -0.044271 5 C 0.276353 -0.033797 -0.179855 0.547591 5.130001 0.394744 6 H -0.034325 0.008788 0.011123 -0.044271 0.394744 0.572697 7 H 0.011123 0.008788 -0.034325 0.394744 -0.044271 -0.001008 8 H 0.007238 -0.040617 0.412681 -0.084404 0.023444 -0.000072 9 H 0.412681 -0.040617 0.007238 0.023444 -0.084404 -0.002647 7 8 9 1 N 0.011123 0.007238 0.412681 2 C 0.008788 -0.040617 -0.040617 3 N -0.034325 0.412681 0.007238 4 C 0.394744 -0.084404 0.023444 5 C -0.044271 0.023444 -0.084404 6 H -0.001008 -0.000072 -0.002647 7 H 0.572697 -0.002647 -0.000072 8 H -0.002647 0.412427 0.000168 9 H -0.000072 0.000168 0.412427 Mulliken charges: 1 1 N -0.217850 2 C -0.238195 3 N -0.217850 4 C -0.029807 5 C -0.029807 6 H 0.094971 7 H 0.094971 8 H 0.271783 9 H 0.271783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.053933 2 C -0.238195 3 N 0.053933 4 C 0.065164 5 C 0.065164 Electronic spatial extent (au): = 296.7722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3216 Tot= 3.3216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2252 YY= -17.2110 ZZ= -36.6655 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1913 YY= 11.8229 ZZ= -7.6316 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -25.0489 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7417 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1118 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.2094 YYYY= -114.3792 ZZZZ= -225.7201 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.5278 XXZZ= -44.1829 YYZZ= -56.7495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.602312772388D+02 E-N=-8.467729265733D+02 KE= 2.250436423586D+02 Symmetry A1 KE= 1.270947174467D+02 Symmetry A2 KE= 3.283211378415D+00 Symmetry B1 KE= 5.075889162149D+00 Symmetry B2 KE= 8.958982437142D+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 7 0.067232612 0.000000000 0.059162376 2 6 -0.042136636 0.000000001 0.029907113 3 7 -0.033661941 0.000000000 -0.082989665 4 6 0.046968448 -0.000000001 -0.007156209 5 6 0.022254635 0.000000000 -0.041975918 6 1 -0.003515618 0.000000000 0.011372468 7 1 -0.011895550 0.000000000 -0.000434160 8 1 -0.031742716 0.000000000 0.003208040 9 1 -0.013503234 0.000000000 0.028905955 ------------------------------------------------------------------- Cartesian Forces: Max 0.082989665 RMS 0.030758567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058485203 RMS 0.025479537 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01508 0.01586 0.01608 0.02346 0.02350 Eigenvalues --- 0.02588 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22880 0.33813 0.33813 0.37755 Eigenvalues --- 0.38264 0.44426 0.44426 0.46184 0.49220 Eigenvalues --- 0.55459 RFO step: Lambda=-7.70186786D-02 EMin= 1.50817917D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.06148607 RMS(Int)= 0.00187962 Iteration 2 RMS(Cart)= 0.00221714 RMS(Int)= 0.00009449 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009449 ClnCor: largest displacement from symmetrization is 7.72D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71542 -0.04329 0.00000 -0.05767 -0.05780 2.65762 R2 2.59971 0.01919 0.00000 0.02119 0.02124 2.62095 R3 1.92648 -0.01389 0.00000 -0.01596 -0.01596 1.91052 R4 2.71542 -0.04329 0.00000 -0.05767 -0.05780 2.65762 R5 2.59971 0.01919 0.00000 0.02119 0.02124 2.62095 R6 1.92648 -0.01389 0.00000 -0.01596 -0.01596 1.91052 R7 2.52740 -0.01739 0.00000 -0.01294 -0.01278 2.51463 R8 2.07647 -0.01190 0.00000 -0.01717 -0.01717 2.05930 R9 2.07647 -0.01190 0.00000 -0.01717 -0.01717 2.05930 A1 1.81369 0.05849 0.00000 0.11390 0.11385 1.92754 A2 2.45831 -0.05691 0.00000 -0.12687 -0.12685 2.33146 A3 2.01119 -0.00158 0.00000 0.01297 0.01300 2.02419 A4 1.90709 -0.05406 0.00000 -0.11389 -0.11424 1.79285 A5 1.81369 0.05849 0.00000 0.11390 0.11385 1.92754 A6 2.45831 -0.05691 0.00000 -0.12687 -0.12685 2.33146 A7 2.01119 -0.00158 0.00000 0.01297 0.01300 2.02419 A8 1.94515 -0.03145 0.00000 -0.05695 -0.05673 1.88842 A9 2.14058 0.01606 0.00000 0.02932 0.02921 2.16980 A10 2.19745 0.01539 0.00000 0.02763 0.02752 2.22497 A11 1.94515 -0.03145 0.00000 -0.05695 -0.05673 1.88842 A12 2.14058 0.01606 0.00000 0.02932 0.02921 2.16980 A13 2.19745 0.01539 0.00000 0.02763 0.02752 2.22497 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.058485 0.000450 NO RMS Force 0.025480 0.000300 NO Maximum Displacement 0.202307 0.001800 NO RMS Displacement 0.062097 0.001200 NO Predicted change in Energy=-3.578022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.050348 0.000000 0.054128 2 6 0 -0.029939 0.000000 1.458187 3 7 0 1.321964 0.000000 1.845729 4 6 0 2.145697 0.000000 0.729893 5 6 0 1.375505 0.000000 -0.355244 6 1 0 1.696895 0.000000 -1.396508 7 1 0 3.234690 0.000000 0.770117 8 1 0 1.790152 0.000000 2.741789 9 1 0 -0.641019 0.000000 -0.683529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406353 0.000000 3 N 2.197007 1.406353 0.000000 4 C 2.201623 2.294298 1.386948 0.000000 5 C 1.386948 2.294298 2.201623 1.330684 0.000000 6 H 2.194416 3.336352 3.263843 2.173248 1.089736 7 H 3.263843 3.336352 2.194416 1.089736 2.173248 8 H 3.201631 2.227188 1.011002 2.043071 3.124667 9 H 1.011002 2.227188 3.201631 3.124667 2.043071 6 7 8 9 6 H 0.000000 7 H 2.656893 0.000000 8 H 4.139348 2.444214 0.000000 9 H 2.444214 4.139348 4.200404 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.098503 0.406474 2 6 0 0.000000 0.000000 1.284607 3 7 0 0.000000 -1.098503 0.406474 4 6 0 0.000000 -0.665342 -0.911098 5 6 0 0.000000 0.665342 -0.911098 6 1 0 0.000000 1.328446 -1.775862 7 1 0 0.000000 -1.328446 -1.775862 8 1 0 0.000000 -2.100202 0.543314 9 1 0 0.000000 2.100202 0.543314 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8676350 8.8869583 4.6758284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.5175577758 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.66D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.231148320 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0046 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 7 0.034895523 0.000000000 0.026507324 2 6 -0.001372503 0.000000000 0.000974155 3 7 -0.013507161 0.000000000 -0.041688036 4 6 0.024877475 0.000000000 0.005815417 5 6 0.002719757 0.000000000 -0.025402968 6 1 -0.004949272 0.000000000 0.006736714 7 1 -0.007992574 0.000000000 0.002448956 8 1 -0.022252935 0.000000000 0.005376135 9 1 -0.012418311 0.000000000 0.019232304 ------------------------------------------------------------------- Cartesian Forces: Max 0.041688036 RMS 0.015319884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032419030 RMS 0.012995476 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.44D-02 DEPred=-3.58D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.61D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01525 0.01644 0.01672 0.02305 0.02354 Eigenvalues --- 0.02592 0.13494 0.16000 0.16000 0.16069 Eigenvalues --- 0.22000 0.30367 0.33714 0.33813 0.36708 Eigenvalues --- 0.37774 0.44426 0.44616 0.45961 0.49766 Eigenvalues --- 0.59320 RFO step: Lambda=-1.11366217D-02 EMin= 1.52454465D-02 Quartic linear search produced a step of 0.77747. Iteration 1 RMS(Cart)= 0.08511996 RMS(Int)= 0.00630358 Iteration 2 RMS(Cart)= 0.00655062 RMS(Int)= 0.00031727 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00031724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031724 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65762 -0.03062 -0.04494 -0.06238 -0.10773 2.54989 R2 2.62095 0.00528 0.01652 -0.00607 0.01059 2.63154 R3 1.91052 -0.00554 -0.01241 -0.00065 -0.01306 1.89746 R4 2.65762 -0.03062 -0.04494 -0.06238 -0.10773 2.54989 R5 2.62095 0.00528 0.01652 -0.00607 0.01059 2.63154 R6 1.91052 -0.00554 -0.01241 -0.00065 -0.01306 1.89746 R7 2.51463 0.00608 -0.00993 0.04113 0.03175 2.54637 R8 2.05930 -0.00790 -0.01335 -0.01613 -0.02948 2.02982 R9 2.05930 -0.00790 -0.01335 -0.01613 -0.02948 2.02982 A1 1.92754 0.02240 0.08852 -0.01370 0.07464 2.00218 A2 2.33146 -0.03242 -0.09862 -0.08998 -0.18852 2.14294 A3 2.02419 0.01002 0.01011 0.10368 0.11388 2.13807 A4 1.79285 -0.01310 -0.08882 0.04893 -0.04105 1.75181 A5 1.92754 0.02240 0.08852 -0.01370 0.07464 2.00218 A6 2.33146 -0.03242 -0.09862 -0.08998 -0.18852 2.14294 A7 2.02419 0.01002 0.01011 0.10368 0.11388 2.13807 A8 1.88842 -0.01585 -0.04411 -0.01076 -0.05412 1.83431 A9 2.16980 0.00510 0.02271 -0.02523 -0.00289 2.16690 A10 2.22497 0.01075 0.02140 0.03599 0.05701 2.28197 A11 1.88842 -0.01585 -0.04411 -0.01076 -0.05412 1.83431 A12 2.16980 0.00510 0.02271 -0.02523 -0.00289 2.16690 A13 2.22497 0.01075 0.02140 0.03599 0.05701 2.28197 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032419 0.000450 NO RMS Force 0.012995 0.000300 NO Maximum Displacement 0.314868 0.001800 NO RMS Displacement 0.086838 0.001200 NO Predicted change in Energy=-1.643679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.114094 0.000000 0.084965 2 6 0 0.009434 0.000000 1.430242 3 7 0 1.313890 0.000000 1.775377 4 6 0 2.200339 0.000000 0.701411 5 6 0 1.420423 0.000000 -0.397426 6 1 0 1.678219 0.000000 -1.440168 7 1 0 3.269741 0.000000 0.802154 8 1 0 1.623531 0.000000 2.730532 9 1 0 -0.685377 0.000000 -0.522526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.349342 0.000000 3 N 2.072921 1.349342 0.000000 4 C 2.175413 2.308952 1.392550 0.000000 5 C 1.392550 2.308952 2.175413 1.347483 0.000000 6 H 2.184609 3.320256 3.236119 2.204307 1.074137 7 H 3.236119 3.320256 2.184609 1.074137 2.204307 8 H 3.045887 2.072695 1.004091 2.109512 3.134545 9 H 1.004091 2.072695 3.045887 3.134545 2.109512 6 7 8 9 6 H 0.000000 7 H 2.749718 0.000000 8 H 4.171059 2.535478 0.000000 9 H 2.535478 4.171059 3.989166 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.036461 0.407380 2 6 0 0.000000 0.000000 1.271367 3 7 0 0.000000 -1.036461 0.407380 4 6 0 0.000000 -0.673742 -0.937102 5 6 0 0.000000 0.673742 -0.937102 6 1 0 0.000000 1.374859 -1.750861 7 1 0 0.000000 -1.374859 -1.750861 8 1 0 0.000000 -1.994583 0.707714 9 1 0 0.000000 1.994583 0.707714 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6731429 9.5699543 4.8106360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.7366056793 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.78D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.245235974 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0035 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 7 -0.001584210 0.000000000 -0.017191097 2 6 -0.006357106 0.000000000 0.004512052 3 7 0.015705326 0.000000000 0.007168422 4 6 -0.002405627 0.000000000 0.000303320 5 6 -0.001080171 0.000000000 0.002170777 6 1 -0.000574122 0.000000000 -0.001480277 7 1 0.001207900 0.000000000 0.001030444 8 1 -0.001816918 0.000000000 0.002643586 9 1 -0.003095072 0.000000000 0.000842773 ------------------------------------------------------------------- Cartesian Forces: Max 0.017191097 RMS 0.005070750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010393830 RMS 0.003309843 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-1.64D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1570D+00 Trust test= 8.57D-01 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01517 0.01731 0.01766 0.02271 0.02378 Eigenvalues --- 0.02619 0.13398 0.16000 0.16000 0.16069 Eigenvalues --- 0.22000 0.33690 0.33813 0.35611 0.37454 Eigenvalues --- 0.38958 0.44426 0.44819 0.45746 0.49865 Eigenvalues --- 0.60472 RFO step: Lambda=-8.89725060D-04 EMin= 1.51662224D-02 Quartic linear search produced a step of -0.06681. Iteration 1 RMS(Cart)= 0.00896833 RMS(Int)= 0.00006357 Iteration 2 RMS(Cart)= 0.00006050 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 ClnCor: largest displacement from symmetrization is 5.22D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54989 0.01039 0.00720 0.01615 0.02336 2.57324 R2 2.63154 -0.00019 -0.00071 0.00153 0.00082 2.63236 R3 1.89746 0.00195 0.00087 0.00233 0.00320 1.90066 R4 2.54989 0.01039 0.00720 0.01615 0.02336 2.57324 R5 2.63154 -0.00019 -0.00071 0.00153 0.00082 2.63236 R6 1.89746 0.00195 0.00087 0.00233 0.00320 1.90066 R7 2.54637 0.00615 -0.00212 0.00944 0.00730 2.55368 R8 2.02982 0.00130 0.00197 0.00101 0.00298 2.03281 R9 2.02982 0.00130 0.00197 0.00101 0.00298 2.03281 A1 2.00218 -0.00513 -0.00499 -0.00643 -0.01141 1.99077 A2 2.14294 0.00015 0.01260 -0.02536 -0.01277 2.13017 A3 2.13807 0.00498 -0.00761 0.03179 0.02418 2.16224 A4 1.75181 0.00387 0.00274 0.00434 0.00712 1.75893 A5 2.00218 -0.00513 -0.00499 -0.00643 -0.01141 1.99077 A6 2.14294 0.00015 0.01260 -0.02536 -0.01277 2.13017 A7 2.13807 0.00498 -0.00761 0.03179 0.02418 2.16224 A8 1.83431 0.00319 0.00362 0.00426 0.00785 1.84216 A9 2.16690 -0.00252 0.00019 -0.00868 -0.00847 2.15843 A10 2.28197 -0.00067 -0.00381 0.00442 0.00062 2.28259 A11 1.83431 0.00319 0.00362 0.00426 0.00785 1.84216 A12 2.16690 -0.00252 0.00019 -0.00868 -0.00847 2.15843 A13 2.28197 -0.00067 -0.00381 0.00442 0.00062 2.28259 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010394 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.027219 0.001800 NO RMS Displacement 0.008937 0.001200 NO Predicted change in Energy=-5.105704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.110868 0.000000 0.071814 2 6 0 0.010083 0.000000 1.429781 3 7 0 1.325239 0.000000 1.782762 4 6 0 2.203503 0.000000 0.701535 5 6 0 1.421350 0.000000 -0.400454 6 1 0 1.678877 0.000000 -1.444887 7 1 0 3.274413 0.000000 0.803091 8 1 0 1.619741 0.000000 2.744466 9 1 0 -0.699780 0.000000 -0.523547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.361702 0.000000 3 N 2.098105 1.361702 0.000000 4 C 2.185331 2.311155 1.392982 0.000000 5 C 1.392982 2.311155 2.185331 1.351348 0.000000 6 H 2.181521 3.323942 3.246965 2.209606 1.075714 7 H 3.246965 3.323942 2.181521 1.075714 2.209606 8 H 3.069164 2.078316 1.005786 2.124699 3.151171 9 H 1.005786 2.078316 3.069164 3.151171 2.124699 6 7 8 9 6 H 0.000000 7 H 2.756654 0.000000 8 H 4.189771 2.550858 0.000000 9 H 2.550858 4.189771 4.007504 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.049052 0.404867 2 6 0 0.000000 0.000000 1.273038 3 7 0 0.000000 -1.049052 0.404867 4 6 0 0.000000 -0.675674 -0.937143 5 6 0 0.000000 0.675674 -0.937143 6 1 0 0.000000 1.378327 -1.751661 7 1 0 0.000000 -1.378327 -1.751661 8 1 0 0.000000 -2.003752 0.721337 9 1 0 0.000000 2.003752 0.721337 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6653438 9.4111366 4.7682732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.0319721784 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.84D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.245777025 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 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 7 0.002143984 0.000000000 -0.001903164 2 6 -0.000250511 0.000000000 0.000177804 3 7 0.002504056 0.000000000 -0.001395852 4 6 -0.002514538 0.000000000 0.000158939 5 6 -0.000979817 0.000000000 0.002321233 6 1 0.000061128 0.000000000 -0.000276312 7 1 0.000281005 0.000000000 0.000033478 8 1 -0.000745995 0.000000000 0.000268160 9 1 -0.000499312 0.000000000 0.000615715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514538 RMS 0.001065366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819469 RMS 0.000530702 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.41D-04 DEPred=-5.11D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.4270D+00 1.7123D-01 Trust test= 1.06D+00 RLast= 5.71D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01514 0.01740 0.01776 0.02279 0.02381 Eigenvalues --- 0.02622 0.11183 0.16000 0.16000 0.16055 Eigenvalues --- 0.22000 0.33615 0.33813 0.35632 0.37526 Eigenvalues --- 0.38353 0.44426 0.44797 0.45791 0.52553 Eigenvalues --- 0.63276 RFO step: Lambda=-3.44704163D-05 EMin= 1.51432468D-02 Quartic linear search produced a step of 0.07388. Iteration 1 RMS(Cart)= 0.00217778 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57324 0.00005 0.00173 -0.00076 0.00097 2.57421 R2 2.63236 -0.00182 0.00006 -0.00389 -0.00383 2.62852 R3 1.90066 0.00004 0.00024 -0.00011 0.00013 1.90079 R4 2.57324 0.00005 0.00173 -0.00076 0.00097 2.57421 R5 2.63236 -0.00182 0.00006 -0.00389 -0.00383 2.62852 R6 1.90066 0.00004 0.00024 -0.00011 0.00013 1.90079 R7 2.55368 -0.00098 0.00054 -0.00220 -0.00166 2.55202 R8 2.03281 0.00028 0.00022 0.00067 0.00089 2.03370 R9 2.03281 0.00028 0.00022 0.00067 0.00089 2.03370 A1 1.99077 -0.00031 -0.00084 -0.00026 -0.00110 1.98967 A2 2.13017 -0.00060 -0.00094 -0.00545 -0.00639 2.12378 A3 2.16224 0.00091 0.00179 0.00570 0.00749 2.16973 A4 1.75893 -0.00011 0.00053 -0.00044 0.00009 1.75902 A5 1.99077 -0.00031 -0.00084 -0.00026 -0.00110 1.98967 A6 2.13017 -0.00060 -0.00094 -0.00545 -0.00639 2.12378 A7 2.16224 0.00091 0.00179 0.00570 0.00749 2.16973 A8 1.84216 0.00036 0.00058 0.00047 0.00106 1.84321 A9 2.15843 -0.00019 -0.00063 -0.00027 -0.00090 2.15753 A10 2.28259 -0.00018 0.00005 -0.00020 -0.00016 2.28244 A11 1.84216 0.00036 0.00058 0.00047 0.00106 1.84321 A12 2.15843 -0.00019 -0.00063 -0.00027 -0.00090 2.15753 A13 2.28259 -0.00018 0.00005 -0.00020 -0.00016 2.28244 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.007587 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-1.939337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.112526 0.000000 0.070108 2 6 0 0.011762 0.000000 1.428589 3 7 0 1.327397 0.000000 1.781760 4 6 0 2.203242 0.000000 0.701182 5 6 0 1.421597 0.000000 -0.400090 6 1 0 1.679398 0.000000 -1.444942 7 1 0 3.274637 0.000000 0.802616 8 1 0 1.615726 0.000000 2.745405 9 1 0 -0.701991 0.000000 -0.520067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362213 0.000000 3 N 2.098967 1.362213 0.000000 4 C 2.183883 2.309048 1.390955 0.000000 5 C 1.390955 2.309048 2.183883 1.350470 0.000000 6 H 2.179557 3.322378 3.245846 2.209131 1.076186 7 H 3.245846 3.322378 2.179557 1.076186 2.209131 8 H 3.068684 2.075260 1.005855 2.126975 3.151480 9 H 1.005855 2.075260 3.068684 3.151480 2.126975 6 7 8 9 6 H 0.000000 7 H 2.756139 0.000000 8 H 4.190830 2.554684 0.000000 9 H 2.554684 4.190830 4.004387 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.049484 0.403591 2 6 0 0.000000 0.000000 1.272042 3 7 0 0.000000 -1.049484 0.403591 4 6 0 0.000000 -0.675235 -0.936071 5 6 0 0.000000 0.675235 -0.936071 6 1 0 0.000000 1.378070 -1.751055 7 1 0 0.000000 -1.378070 -1.751055 8 1 0 0.000000 -2.002194 0.726217 9 1 0 0.000000 2.002194 0.726217 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6832877 9.4116448 4.7727670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1020721946 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.80D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.245799033 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0039 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 7 0.000590741 0.000000000 -0.000260489 2 6 -0.000155272 0.000000000 0.000110207 3 7 0.000440838 0.000000000 -0.000471689 4 6 -0.000343739 0.000000000 0.000546922 5 6 -0.000629717 0.000000000 0.000144003 6 1 0.000115028 0.000000000 0.000053373 7 1 -0.000012425 0.000000000 -0.000126198 8 1 -0.000027384 0.000000000 -0.000032805 9 1 0.000021931 0.000000000 0.000036676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629717 RMS 0.000253880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562240 RMS 0.000139228 Search for a local minimum. Step number 5 out of a maximum of 48 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 2 3 4 5 DE= -2.20D-05 DEPred=-1.94D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.4270D+00 4.6056D-02 Trust test= 1.13D+00 RLast= 1.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01514 0.01744 0.01779 0.02280 0.02382 Eigenvalues --- 0.02622 0.11445 0.16000 0.16000 0.16053 Eigenvalues --- 0.22000 0.33442 0.33813 0.35507 0.36403 Eigenvalues --- 0.37527 0.44426 0.44946 0.45793 0.48833 Eigenvalues --- 0.63103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.23503388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13841 -0.13841 Iteration 1 RMS(Cart)= 0.00043723 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57421 0.00007 0.00013 0.00030 0.00043 2.57464 R2 2.62852 -0.00056 -0.00053 -0.00088 -0.00141 2.62711 R3 1.90079 -0.00004 0.00002 -0.00009 -0.00007 1.90072 R4 2.57421 0.00007 0.00013 0.00030 0.00043 2.57464 R5 2.62852 -0.00056 -0.00053 -0.00088 -0.00141 2.62711 R6 1.90079 -0.00004 0.00002 -0.00009 -0.00007 1.90072 R7 2.55202 -0.00004 -0.00023 0.00012 -0.00011 2.55191 R8 2.03370 -0.00002 0.00012 -0.00015 -0.00003 2.03367 R9 2.03370 -0.00002 0.00012 -0.00015 -0.00003 2.03367 A1 1.98967 0.00002 -0.00015 0.00013 -0.00003 1.98964 A2 2.12378 -0.00003 -0.00088 0.00042 -0.00046 2.12332 A3 2.16973 0.00001 0.00104 -0.00055 0.00049 2.17022 A4 1.75902 -0.00013 0.00001 -0.00035 -0.00034 1.75868 A5 1.98967 0.00002 -0.00015 0.00013 -0.00003 1.98964 A6 2.12378 -0.00003 -0.00088 0.00042 -0.00046 2.12332 A7 2.16973 0.00001 0.00104 -0.00055 0.00049 2.17022 A8 1.84321 0.00005 0.00015 0.00005 0.00019 1.84341 A9 2.15753 0.00010 -0.00012 0.00087 0.00074 2.15828 A10 2.28244 -0.00015 -0.00002 -0.00092 -0.00094 2.28150 A11 1.84321 0.00005 0.00015 0.00005 0.00019 1.84341 A12 2.15753 0.00010 -0.00012 0.00087 0.00074 2.15828 A13 2.28244 -0.00015 -0.00002 -0.00092 -0.00094 2.28150 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-1.090685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.112756 0.000000 0.069909 2 6 0 0.011745 0.000000 1.428602 3 7 0 1.327661 0.000000 1.781609 4 6 0 2.202826 0.000000 0.701440 5 6 0 1.421216 0.000000 -0.399783 6 1 0 1.679995 0.000000 -1.444379 7 1 0 3.274302 0.000000 0.801867 8 1 0 1.615698 0.000000 2.745304 9 1 0 -0.701905 0.000000 -0.520007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362443 0.000000 3 N 2.099027 1.362443 0.000000 4 C 2.183397 2.308592 1.390208 0.000000 5 C 1.390208 2.308592 2.183397 1.350410 0.000000 6 H 2.179290 3.322209 3.245171 2.208595 1.076172 7 H 3.245171 3.322209 2.179290 1.076172 2.208595 8 H 3.068644 2.075180 1.005819 2.126522 3.151094 9 H 1.005819 2.075180 3.068644 3.151094 2.126522 6 7 8 9 6 H 0.000000 7 H 2.754529 0.000000 8 H 4.190176 2.554978 0.000000 9 H 2.554978 4.190176 4.004190 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.049513 0.403250 2 6 0 0.000000 0.000000 1.272026 3 7 0 0.000000 -1.049513 0.403250 4 6 0 0.000000 -0.675205 -0.935619 5 6 0 0.000000 0.675205 -0.935619 6 1 0 0.000000 1.377265 -1.751253 7 1 0 0.000000 -1.377265 -1.751253 8 1 0 0.000000 -2.002095 0.726144 9 1 0 0.000000 2.002095 0.726144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6883614 9.4124322 4.7742019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1249762815 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.79D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.245800364 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0039 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 7 0.000154266 0.000000000 0.000036212 2 6 -0.000052580 0.000000000 0.000037319 3 7 0.000016723 0.000000000 -0.000157575 4 6 0.000048865 0.000000000 0.000282117 5 6 -0.000250188 0.000000000 -0.000139225 6 1 0.000058180 0.000000000 0.000018258 7 1 0.000001964 0.000000000 -0.000060946 8 1 0.000011616 0.000000000 -0.000007755 9 1 0.000011154 0.000000000 -0.000008406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282117 RMS 0.000091522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114101 RMS 0.000040750 Search for a local minimum. Step number 6 out of a maximum of 48 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 2 3 4 5 6 DE= -1.33D-06 DEPred=-1.09D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-03 DXNew= 1.4270D+00 8.6709D-03 Trust test= 1.22D+00 RLast= 2.89D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01514 0.01744 0.01780 0.02280 0.02381 Eigenvalues --- 0.02622 0.11203 0.13656 0.16000 0.16000 Eigenvalues --- 0.22000 0.31684 0.33813 0.34154 0.37526 Eigenvalues --- 0.39244 0.44426 0.44486 0.45794 0.46419 Eigenvalues --- 0.65147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.28205145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43433 -0.48855 0.05422 Iteration 1 RMS(Cart)= 0.00020089 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57464 0.00000 0.00014 -0.00006 0.00007 2.57472 R2 2.62711 -0.00011 -0.00041 -0.00001 -0.00042 2.62669 R3 1.90072 0.00000 -0.00004 0.00004 0.00000 1.90072 R4 2.57464 0.00000 0.00014 -0.00006 0.00007 2.57472 R5 2.62711 -0.00011 -0.00041 -0.00001 -0.00042 2.62669 R6 1.90072 0.00000 -0.00004 0.00004 0.00000 1.90072 R7 2.55191 0.00011 0.00004 0.00025 0.00030 2.55220 R8 2.03367 0.00000 -0.00006 0.00007 0.00001 2.03368 R9 2.03367 0.00000 -0.00006 0.00007 0.00001 2.03368 A1 1.98964 0.00005 0.00005 0.00011 0.00016 1.98980 A2 2.12332 -0.00001 0.00015 -0.00020 -0.00006 2.12327 A3 2.17022 -0.00004 -0.00019 0.00009 -0.00010 2.17012 A4 1.75868 -0.00004 -0.00015 -0.00005 -0.00020 1.75848 A5 1.98964 0.00005 0.00005 0.00011 0.00016 1.98980 A6 2.12332 -0.00001 0.00015 -0.00020 -0.00006 2.12327 A7 2.17022 -0.00004 -0.00019 0.00009 -0.00010 2.17012 A8 1.84341 -0.00002 0.00003 -0.00008 -0.00006 1.84335 A9 2.15828 0.00007 0.00037 0.00021 0.00059 2.15886 A10 2.28150 -0.00005 -0.00040 -0.00013 -0.00053 2.28097 A11 1.84341 -0.00002 0.00003 -0.00008 -0.00006 1.84335 A12 2.15828 0.00007 0.00037 0.00021 0.00059 2.15886 A13 2.28150 -0.00005 -0.00040 -0.00013 -0.00053 2.28097 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.384093D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3902 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0058 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3902 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.0058 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3504 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0762 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0762 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.9982 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6574 -DE/DX = 0.0 ! ! A3 A(5,1,9) 124.3444 -DE/DX = 0.0 ! ! A4 A(1,2,3) 100.7648 -DE/DX = 0.0 ! ! A5 A(2,3,4) 113.9982 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.6574 -DE/DX = 0.0 ! ! A7 A(4,3,8) 124.3444 -DE/DX = 0.0 ! ! A8 A(3,4,5) 105.6194 -DE/DX = 0.0 ! ! A9 A(3,4,7) 123.6602 -DE/DX = 0.0001 ! ! A10 A(5,4,7) 130.7203 -DE/DX = 0.0 ! ! A11 A(1,5,4) 105.6194 -DE/DX = 0.0 ! ! A12 A(1,5,6) 123.6602 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 130.7203 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) -180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -180.0 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.112756 0.000000 0.069909 2 6 0 0.011745 0.000000 1.428602 3 7 0 1.327661 0.000000 1.781609 4 6 0 2.202826 0.000000 0.701440 5 6 0 1.421216 0.000000 -0.399783 6 1 0 1.679995 0.000000 -1.444379 7 1 0 3.274302 0.000000 0.801867 8 1 0 1.615698 0.000000 2.745304 9 1 0 -0.701905 0.000000 -0.520007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362443 0.000000 3 N 2.099027 1.362443 0.000000 4 C 2.183397 2.308592 1.390208 0.000000 5 C 1.390208 2.308592 2.183397 1.350410 0.000000 6 H 2.179290 3.322209 3.245171 2.208595 1.076172 7 H 3.245171 3.322209 2.179290 1.076172 2.208595 8 H 3.068644 2.075180 1.005819 2.126522 3.151094 9 H 1.005819 2.075180 3.068644 3.151094 2.126522 6 7 8 9 6 H 0.000000 7 H 2.754529 0.000000 8 H 4.190176 2.554978 0.000000 9 H 2.554978 4.190176 4.004190 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.049513 0.403250 2 6 0 0.000000 0.000000 1.272026 3 7 0 0.000000 -1.049513 0.403250 4 6 0 0.000000 -0.675205 -0.935619 5 6 0 0.000000 0.675205 -0.935619 6 1 0 0.000000 1.377265 -1.751253 7 1 0 0.000000 -1.377265 -1.751253 8 1 0 0.000000 -2.002095 0.726144 9 1 0 0.000000 2.002095 0.726144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6883614 9.4124322 4.7742019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36028 -14.36026 -10.20837 -10.20761 -10.18700 Alpha occ. eigenvalues -- -1.02594 -0.89584 -0.76215 -0.65305 -0.61479 Alpha occ. eigenvalues -- -0.54737 -0.47787 -0.44791 -0.44374 -0.43921 Alpha occ. eigenvalues -- -0.31159 -0.24358 -0.22282 Alpha virt. eigenvalues -- -0.00293 0.01396 0.01748 0.02672 0.02906 Alpha virt. eigenvalues -- 0.04390 0.05954 0.06502 0.07550 0.09922 Alpha virt. eigenvalues -- 0.10242 0.10305 0.11851 0.14421 0.14796 Alpha virt. eigenvalues -- 0.15196 0.17290 0.18595 0.18969 0.20250 Alpha virt. eigenvalues -- 0.20493 0.21537 0.21923 0.25284 0.25578 Alpha virt. eigenvalues -- 0.26461 0.29657 0.32005 0.40543 0.40749 Alpha virt. eigenvalues -- 0.42443 0.43871 0.48023 0.50555 0.53525 Alpha virt. eigenvalues -- 0.56444 0.56573 0.58776 0.59658 0.60715 Alpha virt. eigenvalues -- 0.61192 0.66403 0.66989 0.71697 0.71854 Alpha virt. eigenvalues -- 0.74169 0.74555 0.75552 0.78482 0.81310 Alpha virt. eigenvalues -- 0.83761 0.83871 0.87935 0.90006 0.91567 Alpha virt. eigenvalues -- 0.94117 0.94505 1.00800 1.02486 1.07656 Alpha virt. eigenvalues -- 1.13582 1.19558 1.21166 1.22506 1.34330 Alpha virt. eigenvalues -- 1.35952 1.36631 1.37265 1.37733 1.39605 Alpha virt. eigenvalues -- 1.42703 1.43376 1.44021 1.57009 1.62882 Alpha virt. eigenvalues -- 1.67610 1.70144 1.73042 1.75760 1.80181 Alpha virt. eigenvalues -- 1.88378 1.93722 1.97192 2.13150 2.15397 Alpha virt. eigenvalues -- 2.22551 2.36989 2.42820 2.49053 2.58106 Alpha virt. eigenvalues -- 2.67548 2.68020 2.72685 2.77701 2.82438 Alpha virt. eigenvalues -- 2.85475 2.89174 2.91471 3.08619 3.10351 Alpha virt. eigenvalues -- 3.20765 3.21049 3.23664 3.32988 3.38317 Alpha virt. eigenvalues -- 3.40275 3.40536 3.41799 3.43037 3.49318 Alpha virt. eigenvalues -- 3.52015 3.60230 3.60529 3.61849 3.65016 Alpha virt. eigenvalues -- 3.69812 3.82584 3.86677 3.87408 3.89399 Alpha virt. eigenvalues -- 4.03339 4.57018 4.87993 4.90556 4.92747 Alpha virt. eigenvalues -- 4.95668 4.97230 4.99980 5.03256 5.15483 Alpha virt. eigenvalues -- 5.27193 5.27769 5.41683 5.44311 5.55309 Alpha virt. eigenvalues -- 5.82430 23.75067 24.06903 24.17426 35.53593 Alpha virt. eigenvalues -- 35.61651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.280782 0.338110 0.033395 -0.187299 0.326929 -0.029876 2 C 0.338110 5.651024 0.338110 -0.010294 -0.010294 0.007856 3 N 0.033395 0.338110 6.280782 0.326929 -0.187299 0.010829 4 C -0.187299 -0.010294 0.326929 5.177555 0.469570 -0.044602 5 C 0.326929 -0.010294 -0.187299 0.469570 5.177555 0.406493 6 H -0.029876 0.007856 0.010829 -0.044602 0.406493 0.546390 7 H 0.010829 0.007856 -0.029876 0.406493 -0.044602 -0.001201 8 H 0.013904 -0.062222 0.414385 -0.097154 0.028272 -0.000085 9 H 0.414385 -0.062222 0.013904 0.028272 -0.097154 -0.002903 7 8 9 1 N 0.010829 0.013904 0.414385 2 C 0.007856 -0.062222 -0.062222 3 N -0.029876 0.414385 0.013904 4 C 0.406493 -0.097154 0.028272 5 C -0.044602 0.028272 -0.097154 6 H -0.001201 -0.000085 -0.002903 7 H 0.546390 -0.002903 -0.000085 8 H -0.002903 0.443513 -0.000202 9 H -0.000085 -0.000202 0.443513 Mulliken charges: 1 1 N -0.201159 2 C -0.197922 3 N -0.201159 4 C -0.069471 5 C -0.069471 6 H 0.107099 7 H 0.107099 8 H 0.262492 9 H 0.262492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.061333 2 C -0.197922 3 N 0.061333 4 C 0.037628 5 C 0.037628 Electronic spatial extent (au): = 287.4112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0310 Tot= 3.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8803 YY= -19.3302 ZZ= -34.7446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8953 YY= 9.6549 ZZ= -5.7596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -24.2868 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4261 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4367 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.2140 YYYY= -119.7026 ZZZZ= -230.0537 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.5578 XXZZ= -45.0024 YYZZ= -48.4958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631249762815D+02 E-N=-8.529055412795D+02 KE= 2.253692548638D+02 Symmetry A1 KE= 1.270606884856D+02 Symmetry A2 KE= 3.334670713764D+00 Symmetry B1 KE= 5.042407457697D+00 Symmetry B2 KE= 8.993148820667D+01 B after Tr= -0.076586 0.000000 0.054358 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,4,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.36244251 B2=1.36244251 B3=1.39020765 B4=1.39020765 B5=1.07617219 B6=1.07617219 B7=1.00581935 B8=1.00581935 A1=100.76482214 A2=113.99816747 A3=113.99816747 A4=123.66024996 A5=130.72032858 A6=124.34442821 A7=121.65740433 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C3H4N2\ZDANOVSKAIA\31-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Singlet imidazolin-2-ylidene\\0,1\N,0.112755831,-0.0000000031,0.069908616\C,0. 0117448889,0.0000000062,1.4286015104\N,1.3276610175,-0.0000000048,1.78 16090659\C,2.2028256499,-0.0000000201,0.7014404814\C,1.4212156027,-0.0 00000019,-0.3997831237\H,1.6799952191,-0.0000000279,-1.4443785937\H,3. 2743017924,-0.0000000302,0.801866882\H,1.6156981332,-0.0000000018,2.74 53036164\H,-0.7019050994,0.0000000015,-0.5200067468\\Version=EM64L-G09 RevD.01\State=1-A1\HF=-226.2458004\RMSD=7.728e-09\RMSF=9.152e-05\Dipol e=0.9724523,0.,-0.6902127\Quadrupole=-0.4428855,-2.8960415,3.338927,0. ,5.4091434,0.\PG=C02V [C2(C1),SGV(C2H4N2)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:51:18 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.chk" ---------------------------- Singlet imidazolin-2-ylidene ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.1127558307,-0.000000003,0.0699086163 C,0,0.0117448887,0.0000000063,1.4286015107 N,0,1.3276610173,-0.0000000047,1.7816090662 C,0,2.2028256496,-0.00000002,0.7014404818 C,0,1.4212156025,-0.0000000189,-0.3997831233 H,0,1.6799952189,-0.0000000278,-1.4443785934 H,0,3.2743017922,-0.0000000301,0.8018668824 H,0,1.615698133,-0.0000000017,2.7453036167 H,0,-0.7019050996,0.0000000016,-0.5200067465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3902 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0058 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3624 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3902 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0058 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3504 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0762 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0762 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 113.9982 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.6574 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 124.3444 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 100.7648 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 113.9982 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.6574 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 124.3444 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 105.6194 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 123.6602 calculate D2E/DX2 analytically ! ! A10 A(5,4,7) 130.7203 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 105.6194 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 123.6602 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 130.7203 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.112756 0.000000 0.069909 2 6 0 0.011745 0.000000 1.428602 3 7 0 1.327661 0.000000 1.781609 4 6 0 2.202826 0.000000 0.701440 5 6 0 1.421216 0.000000 -0.399783 6 1 0 1.679995 0.000000 -1.444379 7 1 0 3.274302 0.000000 0.801867 8 1 0 1.615698 0.000000 2.745304 9 1 0 -0.701905 0.000000 -0.520007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.362443 0.000000 3 N 2.099027 1.362443 0.000000 4 C 2.183397 2.308592 1.390208 0.000000 5 C 1.390208 2.308592 2.183397 1.350410 0.000000 6 H 2.179290 3.322209 3.245171 2.208595 1.076172 7 H 3.245171 3.322209 2.179290 1.076172 2.208595 8 H 3.068644 2.075180 1.005819 2.126522 3.151094 9 H 1.005819 2.075180 3.068644 3.151094 2.126522 6 7 8 9 6 H 0.000000 7 H 2.754529 0.000000 8 H 4.190176 2.554978 0.000000 9 H 2.554978 4.190176 4.004190 0.000000 Stoichiometry C3H4N2 Framework group C2V[C2(C),SGV(C2H4N2)] Deg. of freedom 8 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 7 0 0.000000 1.049513 0.403250 2 6 0 0.000000 0.000000 1.272026 3 7 0 0.000000 -1.049513 0.403250 4 6 0 0.000000 -0.675205 -0.935619 5 6 0 0.000000 0.675205 -0.935619 6 1 0 0.000000 1.377265 -1.751253 7 1 0 0.000000 -1.377265 -1.751253 8 1 0 0.000000 -2.002095 0.726144 9 1 0 0.000000 2.002095 0.726144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6883614 9.4124322 4.7742019 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 58 symmetry adapted cartesian basis functions of B2 symmetry. There are 61 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 54 symmetry adapted basis functions of B2 symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.1249762815 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 159 RedAO= T EigKep= 4.79D-05 NBF= 61 20 24 54 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 61 20 24 54 Initial guess from the checkpoint file: "/scratch/webmo-13362/125033/Gau-8983.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=102121931. 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) = -226.245800364 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 159 NOA= 18 NOB= 18 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.54172066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=102018149. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.41D-14 5.56D-09 XBig12= 5.74D+01 5.08D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.41D-14 5.56D-09 XBig12= 2.07D+01 1.87D+00. 18 vectors produced by pass 2 Test12= 1.41D-14 5.56D-09 XBig12= 6.40D-01 1.61D-01. 18 vectors produced by pass 3 Test12= 1.41D-14 5.56D-09 XBig12= 3.82D-03 1.03D-02. 18 vectors produced by pass 4 Test12= 1.41D-14 5.56D-09 XBig12= 1.36D-05 6.45D-04. 18 vectors produced by pass 5 Test12= 1.41D-14 5.56D-09 XBig12= 3.30D-08 3.17D-05. 12 vectors produced by pass 6 Test12= 1.41D-14 5.56D-09 XBig12= 5.58D-11 1.43D-06. 3 vectors produced by pass 7 Test12= 1.41D-14 5.56D-09 XBig12= 1.30D-13 8.00D-08. 3 vectors produced by pass 8 Test12= 1.41D-14 5.56D-09 XBig12= 2.40D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 126 with 18 vectors. Isotropic polarizability for W= 0.000000 50.02 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) Virtual (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36028 -14.36026 -10.20837 -10.20761 -10.18700 Alpha occ. eigenvalues -- -1.02594 -0.89584 -0.76215 -0.65305 -0.61479 Alpha occ. eigenvalues -- -0.54737 -0.47787 -0.44791 -0.44374 -0.43921 Alpha occ. eigenvalues -- -0.31159 -0.24358 -0.22282 Alpha virt. eigenvalues -- -0.00293 0.01396 0.01748 0.02672 0.02906 Alpha virt. eigenvalues -- 0.04390 0.05954 0.06502 0.07550 0.09922 Alpha virt. eigenvalues -- 0.10242 0.10305 0.11851 0.14421 0.14796 Alpha virt. eigenvalues -- 0.15196 0.17290 0.18595 0.18969 0.20250 Alpha virt. eigenvalues -- 0.20493 0.21537 0.21923 0.25284 0.25578 Alpha virt. eigenvalues -- 0.26461 0.29657 0.32005 0.40543 0.40749 Alpha virt. eigenvalues -- 0.42443 0.43871 0.48023 0.50555 0.53525 Alpha virt. eigenvalues -- 0.56444 0.56573 0.58776 0.59658 0.60715 Alpha virt. eigenvalues -- 0.61192 0.66403 0.66989 0.71697 0.71854 Alpha virt. eigenvalues -- 0.74169 0.74555 0.75552 0.78482 0.81310 Alpha virt. eigenvalues -- 0.83761 0.83871 0.87935 0.90006 0.91567 Alpha virt. eigenvalues -- 0.94117 0.94505 1.00800 1.02486 1.07656 Alpha virt. eigenvalues -- 1.13582 1.19558 1.21166 1.22506 1.34330 Alpha virt. eigenvalues -- 1.35952 1.36631 1.37265 1.37733 1.39605 Alpha virt. eigenvalues -- 1.42703 1.43376 1.44021 1.57009 1.62882 Alpha virt. eigenvalues -- 1.67610 1.70144 1.73042 1.75760 1.80181 Alpha virt. eigenvalues -- 1.88378 1.93722 1.97192 2.13150 2.15397 Alpha virt. eigenvalues -- 2.22551 2.36989 2.42820 2.49053 2.58106 Alpha virt. eigenvalues -- 2.67548 2.68020 2.72685 2.77701 2.82438 Alpha virt. eigenvalues -- 2.85475 2.89174 2.91471 3.08619 3.10351 Alpha virt. eigenvalues -- 3.20765 3.21049 3.23664 3.32988 3.38317 Alpha virt. eigenvalues -- 3.40275 3.40536 3.41799 3.43037 3.49318 Alpha virt. eigenvalues -- 3.52015 3.60230 3.60529 3.61849 3.65016 Alpha virt. eigenvalues -- 3.69812 3.82584 3.86677 3.87408 3.89399 Alpha virt. eigenvalues -- 4.03339 4.57018 4.87993 4.90556 4.92747 Alpha virt. eigenvalues -- 4.95668 4.97230 4.99980 5.03256 5.15483 Alpha virt. eigenvalues -- 5.27193 5.27769 5.41683 5.44311 5.55309 Alpha virt. eigenvalues -- 5.82430 23.75067 24.06903 24.17426 35.53593 Alpha virt. eigenvalues -- 35.61651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.280783 0.338110 0.033395 -0.187300 0.326929 -0.029876 2 C 0.338110 5.651023 0.338110 -0.010294 -0.010294 0.007856 3 N 0.033395 0.338110 6.280783 0.326929 -0.187300 0.010829 4 C -0.187300 -0.010294 0.326929 5.177555 0.469571 -0.044602 5 C 0.326929 -0.010294 -0.187300 0.469571 5.177555 0.406493 6 H -0.029876 0.007856 0.010829 -0.044602 0.406493 0.546390 7 H 0.010829 0.007856 -0.029876 0.406493 -0.044602 -0.001201 8 H 0.013904 -0.062222 0.414385 -0.097154 0.028272 -0.000085 9 H 0.414385 -0.062222 0.013904 0.028272 -0.097154 -0.002903 7 8 9 1 N 0.010829 0.013904 0.414385 2 C 0.007856 -0.062222 -0.062222 3 N -0.029876 0.414385 0.013904 4 C 0.406493 -0.097154 0.028272 5 C -0.044602 0.028272 -0.097154 6 H -0.001201 -0.000085 -0.002903 7 H 0.546390 -0.002903 -0.000085 8 H -0.002903 0.443513 -0.000202 9 H -0.000085 -0.000202 0.443513 Mulliken charges: 1 1 N -0.201160 2 C -0.197921 3 N -0.201160 4 C -0.069471 5 C -0.069471 6 H 0.107099 7 H 0.107099 8 H 0.262492 9 H 0.262492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.061332 2 C -0.197921 3 N 0.061332 4 C 0.037628 5 C 0.037628 APT charges: 1 1 N -0.281448 2 C -0.069320 3 N -0.281448 4 C 0.004152 5 C 0.004152 6 H 0.085684 7 H 0.085684 8 H 0.226272 9 H 0.226272 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.055176 2 C -0.069320 3 N -0.055176 4 C 0.089836 5 C 0.089836 Electronic spatial extent (au): = 287.4112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0310 Tot= 3.0310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8803 YY= -19.3302 ZZ= -34.7446 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8953 YY= 9.6548 ZZ= -5.7596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -24.2868 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4261 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.4367 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.2140 YYYY= -119.7026 ZZZZ= -230.0537 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.5578 XXZZ= -45.0024 YYZZ= -48.4958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631249762815D+02 E-N=-8.529055455287D+02 KE= 2.253692566902D+02 Symmetry A1 KE= 1.270606888843D+02 Symmetry A2 KE= 3.334671103933D+00 Symmetry B1 KE= 5.042407748597D+00 Symmetry B2 KE= 8.993148895330D+01 Exact polarizability: 35.536 0.000 54.721 0.000 0.000 59.796 Approx polarizability: 51.713 0.000 89.615 0.000 0.000 85.055 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 --- -7.8384 -0.0002 0.0005 0.0009 4.3282 5.5187 Low frequencies --- 566.2934 607.5323 662.4485 Diagonal vibrational polarizability: 12.5139849 1.1190481 0.9948360 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 B1 A2 A2 Frequencies -- 566.2932 607.5323 662.4485 Red. masses -- 3.7569 2.7240 1.3342 Frc consts -- 0.7098 0.5924 0.3450 IR Inten -- 31.9897 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.25 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.25 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 5 6 -0.09 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 6 1 -0.10 0.00 0.00 -0.44 0.00 0.00 0.21 0.00 0.00 7 1 -0.10 0.00 0.00 0.44 0.00 0.00 -0.21 0.00 0.00 8 1 -0.61 0.00 0.00 0.49 0.00 0.00 0.67 0.00 0.00 9 1 -0.61 0.00 0.00 -0.49 0.00 0.00 -0.67 0.00 0.00 4 5 6 B1 B1 A2 Frequencies -- 686.4179 732.6839 814.4157 Red. masses -- 1.1985 1.2840 1.3429 Frc consts -- 0.3327 0.4061 0.5248 IR Inten -- 0.2846 195.7550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 2 6 0.11 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 3 7 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 5 6 -0.05 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 6 1 0.59 0.00 0.00 -0.40 0.00 0.00 0.69 0.00 0.00 7 1 0.59 0.00 0.00 -0.40 0.00 0.00 -0.69 0.00 0.00 8 1 -0.38 0.00 0.00 -0.57 0.00 0.00 0.05 0.00 0.00 9 1 -0.38 0.00 0.00 -0.57 0.00 0.00 -0.05 0.00 0.00 7 8 9 A1 B2 B2 Frequencies -- 923.9371 932.4427 1034.8958 Red. masses -- 4.3570 5.7786 1.8015 Frc consts -- 2.1914 2.9602 1.1368 IR Inten -- 3.3104 4.5986 25.2846 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.26 0.00 0.00 0.14 0.17 0.00 0.08 0.12 2 6 0.00 0.00 0.30 0.00 0.14 0.00 0.00 -0.06 0.00 3 7 0.00 0.26 0.00 0.00 0.14 -0.17 0.00 0.08 -0.12 4 6 0.00 0.01 -0.16 0.00 -0.25 -0.29 0.00 -0.03 0.09 5 6 0.00 -0.01 -0.16 0.00 -0.25 0.29 0.00 -0.03 -0.09 6 1 0.00 0.46 0.24 0.00 -0.11 0.43 0.00 -0.42 -0.43 7 1 0.00 -0.46 0.24 0.00 -0.11 -0.43 0.00 -0.42 0.43 8 1 0.00 0.19 -0.24 0.00 0.26 0.16 0.00 0.02 -0.32 9 1 0.00 -0.19 -0.24 0.00 0.26 -0.16 0.00 0.02 0.32 10 11 12 A1 A1 A1 Frequencies -- 1080.7215 1113.1075 1170.6947 Red. masses -- 1.8153 2.2507 2.3399 Frc consts -- 1.2492 1.6430 1.8894 IR Inten -- 4.6420 9.9464 0.0057 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.05 0.04 0.00 -0.01 -0.14 0.00 0.18 0.00 2 6 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 0.14 3 7 0.00 -0.05 0.04 0.00 0.01 -0.14 0.00 -0.18 0.00 4 6 0.00 0.05 -0.10 0.00 0.04 0.15 0.00 -0.08 -0.07 5 6 0.00 -0.05 -0.10 0.00 -0.04 0.15 0.00 0.08 -0.07 6 1 0.00 -0.47 -0.48 0.00 -0.19 0.04 0.00 0.50 0.27 7 1 0.00 0.47 -0.48 0.00 0.19 0.04 0.00 -0.50 0.27 8 1 0.00 -0.09 -0.04 0.00 -0.15 -0.62 0.00 -0.27 -0.21 9 1 0.00 0.09 -0.04 0.00 0.15 -0.62 0.00 0.27 -0.21 13 14 15 B2 B2 B2 Frequencies -- 1195.8379 1382.2955 1400.5030 Red. masses -- 4.3403 1.8477 1.5594 Frc consts -- 3.6569 2.0801 1.8021 IR Inten -- 0.6161 3.1734 2.9108 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.15 0.13 0.00 0.09 -0.02 0.00 0.02 -0.11 2 6 0.00 0.43 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 3 7 0.00 -0.15 -0.13 0.00 0.09 0.02 0.00 0.02 0.11 4 6 0.00 -0.04 0.11 0.00 -0.10 0.11 0.00 0.00 -0.10 5 6 0.00 -0.04 -0.11 0.00 -0.10 -0.11 0.00 0.00 0.10 6 1 0.00 0.24 0.14 0.00 0.48 0.38 0.00 -0.17 -0.03 7 1 0.00 0.24 -0.14 0.00 0.48 -0.38 0.00 -0.17 0.03 8 1 0.00 -0.26 -0.46 0.00 -0.01 -0.30 0.00 -0.24 -0.63 9 1 0.00 -0.26 0.46 0.00 -0.01 0.30 0.00 -0.24 0.63 16 17 18 A1 A1 B2 Frequencies -- 1428.2719 1611.0613 3260.5812 Red. masses -- 2.2104 3.3435 1.0907 Frc consts -- 2.6567 5.1130 6.8319 IR Inten -- 39.3175 1.8329 0.4032 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.14 0.00 0.07 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 0.00 3 7 0.00 0.01 0.14 0.00 -0.07 -0.07 0.00 0.00 0.00 4 6 0.00 0.12 -0.05 0.00 0.30 -0.02 0.00 0.04 0.05 5 6 0.00 -0.12 -0.05 0.00 -0.30 -0.02 0.00 0.04 -0.05 6 1 0.00 0.04 0.11 0.00 0.11 0.42 0.00 -0.46 0.53 7 1 0.00 -0.04 0.11 0.00 -0.11 0.42 0.00 -0.46 -0.53 8 1 0.00 -0.25 -0.61 0.00 0.11 0.45 0.00 0.01 0.00 9 1 0.00 0.25 -0.61 0.00 -0.11 0.45 0.00 0.01 0.00 19 20 21 A1 B2 A1 Frequencies -- 3280.4772 3667.1944 3668.7477 Red. masses -- 1.1089 1.0791 1.0821 Frc consts -- 7.0308 8.5502 8.5814 IR Inten -- 0.6479 122.0043 14.0394 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.05 0.02 0.00 0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 -0.05 0.02 4 6 0.00 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.46 -0.53 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 -0.46 -0.53 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.00 -0.67 0.23 0.00 0.67 -0.23 9 1 0.00 -0.01 0.00 0.00 -0.67 -0.23 0.00 -0.67 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 Molecular mass: 68.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 186.27930 191.74015 378.01946 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.46497 0.45172 0.22913 Rotational constants (GHZ): 9.68836 9.41243 4.77420 Zero-point vibrational energy 186740.4 (Joules/Mol) 44.63203 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 814.77 874.10 953.11 987.60 1054.17 (Kelvin) 1171.76 1329.34 1341.58 1488.98 1554.92 1601.51 1684.37 1720.54 1988.81 2015.01 2054.96 2317.95 4691.24 4719.87 5276.27 5278.50 Zero-point correction= 0.071126 (Hartree/Particle) Thermal correction to Energy= 0.074956 Thermal correction to Enthalpy= 0.075900 Thermal correction to Gibbs Free Energy= 0.045489 Sum of electronic and zero-point Energies= -226.174675 Sum of electronic and thermal Energies= -226.170844 Sum of electronic and thermal Enthalpies= -226.169900 Sum of electronic and thermal Free Energies= -226.200312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.036 13.864 64.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.570 Rotational 0.889 2.981 22.739 Vibrational 45.258 7.902 2.697 Vibration 1 0.922 1.104 0.511 Vibration 2 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.119301D-20 -20.923354 -48.177804 Total V=0 0.619603D+12 11.792113 27.152344 Vib (Bot) 0.260050D-32 -32.584944 -75.029606 Vib (Bot) 1 0.272771D+00 -0.564201 -1.299122 Vib (Bot) 2 0.243875D+00 -0.612833 -1.411100 Vib (V=0) 0.135059D+01 0.130524 0.300542 Vib (V=0) 1 0.106956D+01 0.029207 0.067252 Vib (V=0) 2 0.105630D+01 0.023789 0.054777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220586D+08 7.343577 16.909211 Rotational 0.207976D+05 4.318012 9.942591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000154303 0.000000000 0.000036251 2 6 -0.000052677 0.000000000 0.000037388 3 7 0.000016698 0.000000000 -0.000157623 4 6 0.000048901 0.000000000 0.000281985 5 6 -0.000250052 0.000000000 -0.000139215 6 1 0.000058171 0.000000000 0.000018282 7 1 0.000001938 0.000000000 -0.000060945 8 1 0.000011636 0.000000000 -0.000007671 9 1 0.000011081 0.000000000 -0.000008452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281985 RMS 0.000091502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114015 RMS 0.000040734 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 --- 0.00859 0.00910 0.01264 0.02065 0.05582 Eigenvalues --- 0.05728 0.09551 0.10251 0.10866 0.11609 Eigenvalues --- 0.20767 0.25732 0.31376 0.36396 0.37389 Eigenvalues --- 0.38135 0.40645 0.41458 0.47939 0.47955 Eigenvalues --- 0.57925 Angle between quadratic step and forces= 29.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023219 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57464 0.00000 0.00000 0.00007 0.00007 2.57472 R2 2.62711 -0.00011 0.00000 -0.00041 -0.00041 2.62670 R3 1.90072 0.00000 0.00000 0.00000 0.00000 1.90073 R4 2.57464 0.00000 0.00000 0.00007 0.00007 2.57472 R5 2.62711 -0.00011 0.00000 -0.00041 -0.00041 2.62670 R6 1.90072 0.00000 0.00000 0.00000 0.00000 1.90073 R7 2.55191 0.00011 0.00000 0.00036 0.00036 2.55227 R8 2.03367 0.00000 0.00000 -0.00001 -0.00001 2.03366 R9 2.03367 0.00000 0.00000 -0.00001 -0.00001 2.03366 A1 1.98964 0.00005 0.00000 0.00017 0.00017 1.98981 A2 2.12332 -0.00001 0.00000 -0.00003 -0.00003 2.12329 A3 2.17022 -0.00004 0.00000 -0.00014 -0.00014 2.17008 A4 1.75868 -0.00004 0.00000 -0.00020 -0.00020 1.75848 A5 1.98964 0.00005 0.00000 0.00017 0.00017 1.98981 A6 2.12332 -0.00001 0.00000 -0.00003 -0.00003 2.12329 A7 2.17022 -0.00004 0.00000 -0.00014 -0.00014 2.17008 A8 1.84341 -0.00002 0.00000 -0.00007 -0.00007 1.84334 A9 2.15828 0.00007 0.00000 0.00069 0.00069 2.15896 A10 2.28150 -0.00005 0.00000 -0.00062 -0.00062 2.28088 A11 1.84341 -0.00002 0.00000 -0.00007 -0.00007 1.84334 A12 2.15828 0.00007 0.00000 0.00069 0.00069 2.15896 A13 2.28150 -0.00005 0.00000 -0.00062 -0.00062 2.28088 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.663793D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3902 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0058 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3902 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.0058 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3504 -DE/DX = 0.0001 ! ! R8 R(4,7) 1.0762 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0762 -DE/DX = 0.0 ! ! A1 A(2,1,5) 113.9982 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.6574 -DE/DX = 0.0 ! ! A3 A(5,1,9) 124.3444 -DE/DX = 0.0 ! ! A4 A(1,2,3) 100.7648 -DE/DX = 0.0 ! ! A5 A(2,3,4) 113.9982 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.6574 -DE/DX = 0.0 ! ! A7 A(4,3,8) 124.3444 -DE/DX = 0.0 ! ! A8 A(3,4,5) 105.6194 -DE/DX = 0.0 ! ! A9 A(3,4,7) 123.6602 -DE/DX = 0.0001 ! ! A10 A(5,4,7) 130.7203 -DE/DX = 0.0 ! ! A11 A(1,5,4) 105.6194 -DE/DX = 0.0 ! ! A12 A(1,5,6) 123.6602 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 130.7203 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,6) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -180.0 -DE/DX = 0.0 ! ! D15 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 41.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:51:37 2017.