Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402048/Gau-2688.inp" -scrdir="/scratch/webmo-13362/402048/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2690. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 2-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne ctivity ---------------------------------------------------------------------- 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=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ----------------------------------- C2H8N2 342 ethylene diamine in MeOH ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 N 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 H 5 B8 1 A7 2 D6 0 H 5 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.46669 B2 1.0153 B3 1.01395 B4 1.52457 B5 1.46669 B6 1.01395 B7 1.0153 B8 1.09198 B9 1.10195 B10 1.10195 B11 1.09198 A1 110.93344 A2 110.85336 A3 110.40078 A4 110.40078 A5 110.85336 A6 110.93344 A7 108.61055 A8 108.9433 A9 113.51192 A10 108.44191 D1 -118.55752 D2 -69.71721 D3 179.75259 D4 171.72527 D5 -69.71721 D6 -61.47224 D7 54.46665 D8 52.93375 D9 171.40494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 estimate D2E/DX2 ! ! R2 R(1,5) 1.5246 estimate D2E/DX2 ! ! R3 R(1,11) 1.102 estimate D2E/DX2 ! ! R4 R(1,12) 1.092 estimate D2E/DX2 ! ! R5 R(2,3) 1.0153 estimate D2E/DX2 ! ! R6 R(2,4) 1.014 estimate D2E/DX2 ! ! R7 R(5,6) 1.4667 estimate D2E/DX2 ! ! R8 R(5,9) 1.092 estimate D2E/DX2 ! ! R9 R(5,10) 1.102 estimate D2E/DX2 ! ! R10 R(6,7) 1.014 estimate D2E/DX2 ! ! R11 R(6,8) 1.0153 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.4008 estimate D2E/DX2 ! ! A2 A(2,1,11) 113.5119 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.4419 estimate D2E/DX2 ! ! A4 A(5,1,11) 108.9433 estimate D2E/DX2 ! ! A5 A(5,1,12) 108.6106 estimate D2E/DX2 ! ! A6 A(11,1,12) 106.7674 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9334 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.8534 estimate D2E/DX2 ! ! A9 A(3,2,4) 106.8613 estimate D2E/DX2 ! ! A10 A(1,5,6) 110.4008 estimate D2E/DX2 ! ! A11 A(1,5,9) 108.6106 estimate D2E/DX2 ! ! A12 A(1,5,10) 108.9433 estimate D2E/DX2 ! ! A13 A(6,5,9) 108.4419 estimate D2E/DX2 ! ! A14 A(6,5,10) 113.5119 estimate D2E/DX2 ! ! A15 A(9,5,10) 106.7674 estimate D2E/DX2 ! ! A16 A(5,6,7) 110.8534 estimate D2E/DX2 ! ! A17 A(5,6,8) 110.9334 estimate D2E/DX2 ! ! A18 A(7,6,8) 106.8613 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -69.7172 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 171.7253 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 52.9337 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -65.6238 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 171.4049 estimate D2E/DX2 ! ! D6 D(12,1,2,4) 52.8474 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 179.7526 estimate D2E/DX2 ! ! D8 D(2,1,5,9) -61.4722 estimate D2E/DX2 ! ! D9 D(2,1,5,10) 54.4667 estimate D2E/DX2 ! ! D10 D(11,1,5,6) 54.4667 estimate D2E/DX2 ! ! D11 D(11,1,5,9) 173.2418 estimate D2E/DX2 ! ! D12 D(11,1,5,10) -70.8193 estimate D2E/DX2 ! ! D13 D(12,1,5,6) -61.4722 estimate D2E/DX2 ! ! D14 D(12,1,5,9) 57.3029 estimate D2E/DX2 ! ! D15 D(12,1,5,10) 173.2418 estimate D2E/DX2 ! ! D16 D(1,5,6,7) 171.7253 estimate D2E/DX2 ! ! D17 D(1,5,6,8) -69.7172 estimate D2E/DX2 ! ! D18 D(9,5,6,7) 52.8474 estimate D2E/DX2 ! ! D19 D(9,5,6,8) 171.4049 estimate D2E/DX2 ! ! D20 D(10,5,6,7) -65.6238 estimate D2E/DX2 ! ! D21 D(10,5,6,8) 52.9337 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.466690 3 1 0 0.948285 0.000000 1.829439 4 1 0 -0.452960 -0.832255 1.827634 5 6 0 0.495350 1.340341 -0.531442 6 7 0 0.500919 1.338288 -1.998120 7 1 0 0.698029 2.264878 -2.359616 8 1 0 1.223593 0.722181 -2.357265 9 1 0 -0.184550 2.123506 -0.189678 10 1 0 1.480362 1.558879 -0.088391 11 1 0 0.609047 -0.806291 -0.439613 12 1 0 -1.024264 -0.154815 -0.345439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466690 0.000000 3 H 2.060604 1.015298 0.000000 4 H 2.058657 1.013954 1.629767 0.000000 5 C 1.524571 2.456505 2.752349 3.344355 0.000000 6 N 2.456505 3.747911 4.079381 4.500837 1.466690 7 H 3.344355 4.500837 4.768698 5.333862 2.058657 8 H 2.752349 4.079381 4.257444 4.768698 2.060604 9 H 2.139933 2.699424 3.141564 3.588610 1.091977 10 H 2.151602 2.653272 2.528098 3.623039 1.101954 11 H 1.101954 2.157553 2.431828 2.503787 2.151602 12 H 1.091977 2.087318 2.940240 2.346820 2.139933 6 7 8 9 10 6 N 0.000000 7 H 1.013954 0.000000 8 H 1.015298 1.629767 0.000000 9 H 2.087318 2.346820 2.940240 0.000000 10 H 2.157553 2.503787 2.431828 1.760964 0.000000 11 H 2.653272 3.623039 2.528098 3.045649 2.544912 12 H 2.699424 3.588610 3.141564 2.433132 3.045649 11 12 11 H 0.000000 12 H 1.760964 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426585 0.631747 -0.042480 2 7 0 0.426585 1.824756 -0.039512 3 1 0 0.903391 1.927522 0.850952 4 1 0 -0.125914 2.663957 -0.175856 5 6 0 0.426585 -0.631747 -0.042480 6 7 0 -0.426585 -1.824756 -0.039512 7 1 0 0.125914 -2.663957 -0.175856 8 1 0 -0.903391 -1.927522 0.850952 9 1 0 1.032833 -0.642875 -0.950639 10 1 0 1.127270 -0.590260 0.807004 11 1 0 -1.127270 0.590260 0.807004 12 1 0 -1.032833 0.642875 -0.950639 --------------------------------------------------------------------- Rotational constants (GHZ): 27.4007625 3.7993340 3.5586967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7503239111 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426585 0.631747 -0.042480 2 N 2 1.8300 1.100 0.426585 1.824756 -0.039512 3 H 3 1.4430 1.100 0.903391 1.927522 0.850952 4 H 4 1.4430 1.100 -0.125914 2.663957 -0.175856 5 C 5 1.9255 1.100 0.426585 -0.631747 -0.042480 6 N 6 1.8300 1.100 -0.426585 -1.824756 -0.039512 7 H 7 1.4430 1.100 0.125914 -2.663957 -0.175856 8 H 8 1.4430 1.100 -0.903391 -1.927522 0.850952 9 H 9 1.4430 1.100 1.032833 -0.642875 -0.950639 10 H 10 1.4430 1.100 1.127270 -0.590260 0.807004 11 H 11 1.4430 1.100 -1.127270 0.590260 0.807004 12 H 12 1.4430 1.100 -1.032833 0.642875 -0.950639 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.36D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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. Inv3: Mode=1 IEnd= 2964108. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 7.26D-15 for 947 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-12 for 983 930. Error on total polarization charges = 0.01411 SCF Done: E(RB3LYP) = -190.597201442 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29673 -14.29673 -10.18995 -10.18971 -0.89611 Alpha occ. eigenvalues -- -0.87089 -0.70720 -0.60022 -0.50736 -0.48830 Alpha occ. eigenvalues -- -0.45619 -0.44293 -0.40123 -0.35896 -0.35571 Alpha occ. eigenvalues -- -0.25410 -0.24757 Alpha virt. eigenvalues -- 0.00496 0.01138 0.03091 0.03954 0.06637 Alpha virt. eigenvalues -- 0.07190 0.07678 0.09557 0.10964 0.11941 Alpha virt. eigenvalues -- 0.12132 0.15330 0.15664 0.17715 0.18042 Alpha virt. eigenvalues -- 0.18321 0.18791 0.20112 0.21343 0.22478 Alpha virt. eigenvalues -- 0.23266 0.25096 0.26839 0.27227 0.27611 Alpha virt. eigenvalues -- 0.29193 0.29662 0.40637 0.42905 0.47022 Alpha virt. eigenvalues -- 0.49729 0.50957 0.51642 0.56597 0.58163 Alpha virt. eigenvalues -- 0.60513 0.61314 0.62964 0.66489 0.66814 Alpha virt. eigenvalues -- 0.69477 0.71370 0.72270 0.73827 0.76256 Alpha virt. eigenvalues -- 0.76775 0.78720 0.79722 0.81949 0.82753 Alpha virt. eigenvalues -- 0.93031 0.97044 1.00990 1.02421 1.07304 Alpha virt. eigenvalues -- 1.09551 1.12018 1.14511 1.20251 1.23379 Alpha virt. eigenvalues -- 1.26513 1.27647 1.30144 1.34712 1.42093 Alpha virt. eigenvalues -- 1.45054 1.45759 1.52268 1.53374 1.65724 Alpha virt. eigenvalues -- 1.65744 1.69369 1.73197 1.75315 1.78801 Alpha virt. eigenvalues -- 1.85610 1.87766 1.96578 1.97227 2.00178 Alpha virt. eigenvalues -- 2.06100 2.08984 2.17933 2.21966 2.25888 Alpha virt. eigenvalues -- 2.30709 2.32313 2.36375 2.38437 2.39895 Alpha virt. eigenvalues -- 2.42155 2.49805 2.58268 2.61401 2.63619 Alpha virt. eigenvalues -- 2.67682 2.69820 2.71429 2.74850 2.77902 Alpha virt. eigenvalues -- 2.80984 2.87990 2.89357 3.02717 3.31755 Alpha virt. eigenvalues -- 3.36091 3.38269 3.43760 3.48713 3.49247 Alpha virt. eigenvalues -- 3.52377 3.53130 3.59953 3.60109 3.62820 Alpha virt. eigenvalues -- 3.69851 4.11862 4.12213 4.20642 4.24989 Alpha virt. eigenvalues -- 4.45449 4.78741 4.82673 4.86034 4.88071 Alpha virt. eigenvalues -- 4.97985 5.00253 5.07063 5.07448 5.07696 Alpha virt. eigenvalues -- 5.12098 5.22861 5.24515 5.28562 5.31335 Alpha virt. eigenvalues -- 23.91615 23.97704 35.60148 35.64635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930126 0.262785 -0.013926 -0.056938 0.254073 -0.056090 2 N 0.262785 6.685977 0.377375 0.398589 -0.056090 0.004076 3 H -0.013926 0.377375 0.460362 -0.036884 -0.019117 0.000289 4 H -0.056938 0.398589 -0.036884 0.444035 0.022579 -0.000805 5 C 0.254073 -0.056090 -0.019117 0.022579 4.930126 0.262785 6 N -0.056090 0.004076 0.000289 -0.000805 0.262785 6.685977 7 H 0.022579 -0.000805 -0.000009 0.000027 -0.056938 0.398589 8 H -0.019117 0.000289 0.000012 -0.000009 -0.013926 0.377375 9 H -0.051319 0.010697 -0.000837 -0.000428 0.442296 -0.049830 10 H -0.055241 -0.007142 0.005612 0.000293 0.435542 -0.061648 11 H 0.435542 -0.061648 -0.007535 -0.001962 -0.055241 -0.007142 12 H 0.442296 -0.049830 0.008437 -0.007012 -0.051319 0.010697 7 8 9 10 11 12 1 C 0.022579 -0.019117 -0.051319 -0.055241 0.435542 0.442296 2 N -0.000805 0.000289 0.010697 -0.007142 -0.061648 -0.049830 3 H -0.000009 0.000012 -0.000837 0.005612 -0.007535 0.008437 4 H 0.000027 -0.000009 -0.000428 0.000293 -0.001962 -0.007012 5 C -0.056938 -0.013926 0.442296 0.435542 -0.055241 -0.051319 6 N 0.398589 0.377375 -0.049830 -0.061648 -0.007142 0.010697 7 H 0.444035 -0.036884 -0.007012 -0.001962 0.000293 -0.000428 8 H -0.036884 0.460362 0.008437 -0.007535 0.005612 -0.000837 9 H -0.007012 0.008437 0.594643 -0.047847 0.008997 -0.011154 10 H -0.001962 -0.007535 -0.047847 0.646399 -0.006416 0.008997 11 H 0.000293 0.005612 0.008997 -0.006416 0.646399 -0.047847 12 H -0.000428 -0.000837 -0.011154 0.008997 -0.047847 0.594643 Mulliken charges: 1 1 C -0.094770 2 N -0.564272 3 H 0.226222 4 H 0.238514 5 C -0.094770 6 N -0.564272 7 H 0.238514 8 H 0.226222 9 H 0.103357 10 H 0.090949 11 H 0.090949 12 H 0.103357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099536 2 N -0.099536 5 C 0.099536 6 N -0.099536 Electronic spatial extent (au): = 381.0768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.4740 Tot= 2.4740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2242 YY= -22.9472 ZZ= -26.7244 XY= -4.3561 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9256 YY= 3.3514 ZZ= -0.4258 XY= -4.3561 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8260 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2204 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4680 XYZ= 7.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9381 YYYY= -299.9798 ZZZZ= -49.7533 XXXY= -24.6191 XXXZ= 0.0000 YYYX= -38.7520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.2536 XXZZ= -21.2376 YYZZ= -70.9527 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6335 N-N= 1.317503239111D+02 E-N=-7.072521937490D+02 KE= 1.897375526667D+02 Symmetry A KE= 9.634396276016D+01 Symmetry B KE= 9.339358990654D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811731 -0.000189019 -0.000971416 2 7 -0.001316562 0.001499760 0.001189962 3 1 0.000375734 -0.000888351 -0.000435127 4 1 0.000692562 -0.000919442 -0.000298676 5 6 0.000736446 -0.000381817 0.000974755 6 7 -0.001970502 -0.000287771 -0.001197051 7 1 0.001122527 0.000250192 0.000302591 8 1 0.000860835 0.000432410 0.000437794 9 1 -0.000163367 0.000584300 -0.000322066 10 1 -0.000454098 -0.000244506 -0.001009773 11 1 -0.000190510 0.000482183 0.001008382 12 1 -0.000504796 -0.000337938 0.000320625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970502 RMS 0.000793314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141881 RMS 0.000589521 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00441 0.00810 0.00810 0.04130 0.04130 Eigenvalues --- 0.04368 0.04368 0.05639 0.05639 0.09020 Eigenvalues --- 0.09020 0.12641 0.12641 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21895 0.21895 0.29931 Eigenvalues --- 0.33467 0.33467 0.34585 0.34585 0.36139 Eigenvalues --- 0.36139 0.45097 0.45097 0.45317 0.45317 RFO step: Lambda=-2.19275559D-04 EMin= 4.40922804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01629768 RMS(Int)= 0.00019666 Iteration 2 RMS(Cart)= 0.00022886 RMS(Int)= 0.00007296 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007296 ClnCor: largest displacement from symmetrization is 2.75D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77164 0.00045 0.00000 0.00125 0.00125 2.77289 R2 2.88102 0.00064 0.00000 0.00214 0.00214 2.88316 R3 2.08239 -0.00086 0.00000 -0.00257 -0.00257 2.07982 R4 2.06354 0.00042 0.00000 0.00121 0.00121 2.06475 R5 1.91864 0.00019 0.00000 0.00043 0.00043 1.91907 R6 1.91610 0.00034 0.00000 0.00075 0.00075 1.91685 R7 2.77164 0.00045 0.00000 0.00125 0.00125 2.77289 R8 2.06354 0.00042 0.00000 0.00121 0.00121 2.06475 R9 2.08239 -0.00086 0.00000 -0.00257 -0.00257 2.07982 R10 1.91610 0.00034 0.00000 0.00075 0.00075 1.91685 R11 1.91864 0.00019 0.00000 0.00043 0.00043 1.91907 A1 1.92686 0.00114 0.00000 0.00504 0.00503 1.93189 A2 1.98116 -0.00090 0.00000 -0.00977 -0.00978 1.97138 A3 1.89267 -0.00050 0.00000 -0.00125 -0.00129 1.89138 A4 1.90142 -0.00019 0.00000 -0.00142 -0.00142 1.90000 A5 1.89561 0.00020 0.00000 0.00621 0.00620 1.90182 A6 1.86344 0.00026 0.00000 0.00176 0.00174 1.86519 A7 1.93615 -0.00102 0.00000 -0.01202 -0.01215 1.92400 A8 1.93476 -0.00085 0.00000 -0.01096 -0.01108 1.92367 A9 1.86508 0.00003 0.00000 -0.01079 -0.01105 1.85403 A10 1.92686 0.00114 0.00000 0.00504 0.00503 1.93189 A11 1.89561 0.00020 0.00000 0.00621 0.00620 1.90182 A12 1.90142 -0.00019 0.00000 -0.00142 -0.00142 1.90000 A13 1.89267 -0.00050 0.00000 -0.00125 -0.00129 1.89138 A14 1.98116 -0.00090 0.00000 -0.00977 -0.00978 1.97138 A15 1.86344 0.00026 0.00000 0.00176 0.00174 1.86519 A16 1.93476 -0.00085 0.00000 -0.01096 -0.01108 1.92367 A17 1.93615 -0.00102 0.00000 -0.01202 -0.01215 1.92400 A18 1.86508 0.00003 0.00000 -0.01079 -0.01105 1.85403 D1 -1.21679 -0.00032 0.00000 -0.00354 -0.00347 -1.22026 D2 2.99717 0.00085 0.00000 0.02469 0.02462 3.02179 D3 0.92387 -0.00036 0.00000 -0.00864 -0.00857 0.91530 D4 -1.14535 0.00081 0.00000 0.01959 0.01951 -1.12584 D5 2.99158 -0.00093 0.00000 -0.01329 -0.01321 2.97837 D6 0.92236 0.00024 0.00000 0.01493 0.01487 0.93723 D7 3.13727 -0.00051 0.00000 -0.02081 -0.02083 3.11645 D8 -1.07289 -0.00032 0.00000 -0.01558 -0.01558 -1.08847 D9 0.95062 -0.00001 0.00000 -0.01087 -0.01088 0.93974 D10 0.95062 -0.00001 0.00000 -0.01087 -0.01088 0.93974 D11 3.02364 0.00018 0.00000 -0.00564 -0.00563 3.01801 D12 -1.23603 0.00049 0.00000 -0.00094 -0.00094 -1.23697 D13 -1.07289 -0.00032 0.00000 -0.01558 -0.01558 -1.08847 D14 1.00012 -0.00013 0.00000 -0.01035 -0.01033 0.98979 D15 3.02364 0.00018 0.00000 -0.00564 -0.00563 3.01801 D16 2.99717 0.00085 0.00000 0.02469 0.02462 3.02179 D17 -1.21679 -0.00032 0.00000 -0.00354 -0.00347 -1.22026 D18 0.92236 0.00024 0.00000 0.01493 0.01487 0.93723 D19 2.99158 -0.00093 0.00000 -0.01329 -0.01321 2.97837 D20 -1.14535 0.00081 0.00000 0.01959 0.01951 -1.12584 D21 0.92387 -0.00036 0.00000 -0.00864 -0.00857 0.91530 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.047349 0.001800 NO RMS Displacement 0.016344 0.001200 NO Predicted change in Energy=-1.084752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011159 0.005044 0.003915 2 7 0 0.002340 0.000353 1.471198 3 1 0 0.958343 -0.007576 1.813673 4 1 0 -0.431858 -0.846154 1.823061 5 6 0 0.483602 1.343743 -0.535407 6 7 0 0.502487 1.336494 -2.002619 7 1 0 0.723085 2.261758 -2.354943 8 1 0 1.236102 0.721436 -2.341451 9 1 0 -0.195275 2.132993 -0.203702 10 1 0 1.467928 1.563059 -0.094596 11 1 0 0.596852 -0.801390 -0.433462 12 1 0 -1.038634 -0.155049 -0.331470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467352 0.000000 3 H 2.053124 1.015527 0.000000 4 H 2.052027 1.014352 1.623564 0.000000 5 C 1.525703 2.462269 2.751294 3.346055 0.000000 6 N 2.462269 3.755372 4.071660 4.502530 1.467352 7 H 3.346055 4.502530 4.752114 5.333735 2.052027 8 H 2.751294 4.071660 4.227725 4.752114 2.053124 9 H 2.145966 2.718914 3.159537 3.610963 1.092620 10 H 2.150538 2.653621 2.523502 3.618135 1.100596 11 H 1.100596 2.150340 2.410483 2.480351 2.150538 12 H 1.092620 2.087435 2.934502 2.342606 2.145966 6 7 8 9 10 6 N 0.000000 7 H 1.014352 0.000000 8 H 1.015527 1.623564 0.000000 9 H 2.087435 2.342606 2.934502 0.000000 10 H 2.150340 2.480351 2.410483 1.761526 0.000000 11 H 2.653621 3.618135 2.523502 3.048090 2.542483 12 H 2.718914 3.610963 3.159537 2.441867 3.048090 11 12 11 H 0.000000 12 H 1.761526 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425270 0.633315 -0.051831 2 7 0 0.425270 1.828893 -0.034574 3 1 0 0.886153 1.919153 0.865834 4 1 0 -0.140357 2.663171 -0.148403 5 6 0 0.425270 -0.633315 -0.051831 6 7 0 -0.425270 -1.828893 -0.034574 7 1 0 0.140357 -2.663171 -0.148403 8 1 0 -0.886153 -1.919153 0.865834 9 1 0 1.030658 -0.654540 -0.961157 10 1 0 1.124946 -0.592075 0.796734 11 1 0 -1.124946 0.592075 0.796734 12 1 0 -1.030658 0.654540 -0.961157 --------------------------------------------------------------------- Rotational constants (GHZ): 27.4292038 3.7873793 3.5511902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6886431237 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.425270 0.633315 -0.051831 2 N 2 1.8300 1.100 0.425270 1.828893 -0.034574 3 H 3 1.4430 1.100 0.886153 1.919153 0.865834 4 H 4 1.4430 1.100 -0.140357 2.663171 -0.148403 5 C 5 1.9255 1.100 0.425270 -0.633315 -0.051831 6 N 6 1.8300 1.100 -0.425270 -1.828893 -0.034574 7 H 7 1.4430 1.100 0.140357 -2.663171 -0.148403 8 H 8 1.4430 1.100 -0.886153 -1.919153 0.865834 9 H 9 1.4430 1.100 1.030658 -0.654540 -0.961157 10 H 10 1.4430 1.100 1.124946 -0.592075 0.796734 11 H 11 1.4430 1.100 -1.124946 0.592075 0.796734 12 H 12 1.4430 1.100 -1.030658 0.654540 -0.961157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.27D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000788 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. 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. Inv3: Mode=1 IEnd= 2964108. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 5.27D-15 for 895 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-10 for 983 929. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 164. Iteration 2 A*A^-1 deviation from orthogonality is 6.62D-15 for 929 293. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 398. Iteration 2 A^-1*A deviation from orthogonality is 5.01D-16 for 871 91. Error on total polarization charges = 0.01406 SCF Done: E(RB3LYP) = -190.597327856 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334331 -0.000056120 -0.001722917 2 7 -0.000602972 0.001117703 0.001013997 3 1 0.000512272 -0.000187680 0.000165428 4 1 0.000041544 -0.000609916 0.000062677 5 6 0.000284192 -0.000171938 0.001724251 6 7 -0.001180370 -0.000460159 -0.001017843 7 1 0.000427778 0.000436870 -0.000061664 8 1 0.000512116 -0.000190026 -0.000163218 9 1 -0.000070193 0.000017019 -0.000065988 10 1 -0.000135784 -0.000069319 0.000014843 11 1 -0.000058225 0.000140853 -0.000015262 12 1 -0.000064690 0.000032715 0.000065697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724251 RMS 0.000599078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238101 RMS 0.000322784 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-04 DEPred=-1.08D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.0454D-01 2.2057D-01 Trust test= 1.17D+00 RLast= 7.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00444 0.00786 0.00810 0.03270 0.04320 Eigenvalues --- 0.04355 0.04441 0.05611 0.05614 0.09077 Eigenvalues --- 0.09239 0.12668 0.12712 0.15671 0.16000 Eigenvalues --- 0.16000 0.16079 0.21905 0.22807 0.30460 Eigenvalues --- 0.33118 0.33467 0.34515 0.34585 0.36139 Eigenvalues --- 0.37611 0.45097 0.45217 0.45317 0.45440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.06761730D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17257 -0.17257 Iteration 1 RMS(Cart)= 0.00457135 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00003067 RMS(Int)= 0.00002218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002218 ClnCor: largest displacement from symmetrization is 6.45D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77289 0.00124 0.00022 0.00395 0.00417 2.77706 R2 2.88316 -0.00059 0.00037 -0.00241 -0.00204 2.88113 R3 2.07982 -0.00013 -0.00044 -0.00032 -0.00076 2.07906 R4 2.06475 0.00004 0.00021 0.00006 0.00027 2.06502 R5 1.91907 0.00054 0.00007 0.00138 0.00145 1.92052 R6 1.91685 0.00051 0.00013 0.00129 0.00142 1.91827 R7 2.77289 0.00124 0.00022 0.00395 0.00417 2.77706 R8 2.06475 0.00004 0.00021 0.00006 0.00027 2.06502 R9 2.07982 -0.00013 -0.00044 -0.00032 -0.00076 2.07906 R10 1.91685 0.00051 0.00013 0.00129 0.00142 1.91827 R11 1.91907 0.00054 0.00007 0.00138 0.00145 1.92052 A1 1.93189 -0.00026 0.00087 -0.00188 -0.00102 1.93087 A2 1.97138 0.00017 -0.00169 0.00179 0.00010 1.97148 A3 1.89138 0.00000 -0.00022 -0.00042 -0.00064 1.89074 A4 1.90000 -0.00002 -0.00024 -0.00045 -0.00069 1.89931 A5 1.90182 0.00013 0.00107 0.00040 0.00147 1.90328 A6 1.86519 -0.00001 0.00030 0.00063 0.00093 1.86612 A7 1.92400 -0.00006 -0.00210 -0.00133 -0.00347 1.92053 A8 1.92367 -0.00026 -0.00191 -0.00286 -0.00481 1.91886 A9 1.85403 -0.00006 -0.00191 -0.00285 -0.00484 1.84920 A10 1.93189 -0.00026 0.00087 -0.00188 -0.00102 1.93087 A11 1.90182 0.00013 0.00107 0.00040 0.00147 1.90328 A12 1.90000 -0.00002 -0.00024 -0.00045 -0.00069 1.89931 A13 1.89138 0.00000 -0.00022 -0.00042 -0.00064 1.89074 A14 1.97138 0.00017 -0.00169 0.00179 0.00010 1.97148 A15 1.86519 -0.00001 0.00030 0.00063 0.00093 1.86612 A16 1.92367 -0.00026 -0.00191 -0.00286 -0.00481 1.91886 A17 1.92400 -0.00006 -0.00210 -0.00133 -0.00347 1.92053 A18 1.85403 -0.00006 -0.00191 -0.00285 -0.00484 1.84920 D1 -1.22026 -0.00006 -0.00060 0.00232 0.00174 -1.21852 D2 3.02179 0.00021 0.00425 0.00833 0.01255 3.03434 D3 0.91530 -0.00016 -0.00148 0.00162 0.00016 0.91546 D4 -1.12584 0.00011 0.00337 0.00763 0.01097 -1.11487 D5 2.97837 -0.00007 -0.00228 0.00321 0.00095 2.97932 D6 0.93723 0.00020 0.00257 0.00922 0.01176 0.94900 D7 3.11645 0.00007 -0.00359 0.00301 -0.00059 3.11586 D8 -1.08847 0.00000 -0.00269 0.00161 -0.00108 -1.08955 D9 0.93974 0.00005 -0.00188 0.00234 0.00046 0.94020 D10 0.93974 0.00005 -0.00188 0.00234 0.00046 0.94020 D11 3.01801 -0.00003 -0.00097 0.00094 -0.00003 3.01797 D12 -1.23697 0.00002 -0.00016 0.00166 0.00150 -1.23547 D13 -1.08847 0.00000 -0.00269 0.00161 -0.00108 -1.08955 D14 0.98979 -0.00008 -0.00178 0.00021 -0.00157 0.98822 D15 3.01801 -0.00003 -0.00097 0.00094 -0.00003 3.01797 D16 3.02179 0.00021 0.00425 0.00833 0.01255 3.03434 D17 -1.22026 -0.00006 -0.00060 0.00232 0.00174 -1.21852 D18 0.93723 0.00020 0.00257 0.00922 0.01176 0.94900 D19 2.97837 -0.00007 -0.00228 0.00321 0.00095 2.97932 D20 -1.12584 0.00011 0.00337 0.00763 0.01097 -1.11487 D21 0.91530 -0.00016 -0.00148 0.00162 0.00016 0.91546 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.018597 0.001800 NO RMS Displacement 0.004578 0.001200 NO Predicted change in Energy=-1.567666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013300 0.006223 0.003353 2 7 0 0.000858 0.002075 1.472837 3 1 0 0.958926 -0.004155 1.811842 4 1 0 -0.423730 -0.851802 1.820766 5 6 0 0.481206 1.344237 -0.534855 6 7 0 0.500248 1.336144 -2.004267 7 1 0 0.732926 2.260781 -2.352610 8 1 0 1.234317 0.718458 -2.339622 9 1 0 -0.197373 2.134414 -0.204281 10 1 0 1.465413 1.562237 -0.094131 11 1 0 0.595474 -0.799133 -0.433934 12 1 0 -1.041154 -0.154767 -0.330901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469558 0.000000 3 H 2.053280 1.016295 0.000000 4 H 2.051255 1.015104 1.621827 0.000000 5 C 1.524626 2.462308 2.748338 3.345212 0.000000 6 N 2.462308 3.757576 4.070561 4.502412 1.469558 7 H 3.345212 4.502412 4.745910 5.333206 2.051255 8 H 2.748338 4.070561 4.222874 4.745910 2.053280 9 H 2.146204 2.720090 3.158362 3.615181 1.092762 10 H 2.148784 2.652248 2.518501 3.614316 1.100193 11 H 1.100193 2.152041 2.409896 2.474919 2.148784 12 H 1.092762 2.088986 2.935021 2.344513 2.146204 6 7 8 9 10 6 N 0.000000 7 H 1.015104 0.000000 8 H 1.016295 1.621827 0.000000 9 H 2.088986 2.344513 2.935021 0.000000 10 H 2.152041 2.474919 2.409896 1.761924 0.000000 11 H 2.652248 3.614316 2.518501 3.047465 2.539356 12 H 2.720090 3.615181 3.158362 2.443020 3.047465 11 12 11 H 0.000000 12 H 1.761924 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425764 0.632334 -0.052838 2 7 0 0.425764 1.829910 -0.035146 3 1 0 0.886451 1.916343 0.866604 4 1 0 -0.145700 2.662620 -0.137416 5 6 0 0.425764 -0.632334 -0.052838 6 7 0 -0.425764 -1.829910 -0.035146 7 1 0 0.145700 -2.662620 -0.137416 8 1 0 -0.886451 -1.916343 0.866604 9 1 0 1.031306 -0.654595 -0.962207 10 1 0 1.124318 -0.589908 0.796070 11 1 0 -1.124318 0.589908 0.796070 12 1 0 -1.031306 0.654595 -0.962207 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3933705 3.7860777 3.5495053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6422775781 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.425764 0.632334 -0.052838 2 N 2 1.8300 1.100 0.425764 1.829910 -0.035146 3 H 3 1.4430 1.100 0.886451 1.916343 0.866604 4 H 4 1.4430 1.100 -0.145700 2.662620 -0.137416 5 C 5 1.9255 1.100 0.425764 -0.632334 -0.052838 6 N 6 1.8300 1.100 -0.425764 -1.829910 -0.035146 7 H 7 1.4430 1.100 0.145700 -2.662620 -0.137416 8 H 8 1.4430 1.100 -0.886451 -1.916343 0.866604 9 H 9 1.4430 1.100 1.031306 -0.654595 -0.962207 10 H 10 1.4430 1.100 1.124318 -0.589908 0.796070 11 H 11 1.4430 1.100 -1.124318 0.589908 0.796070 12 H 12 1.4430 1.100 -1.031306 0.654595 -0.962207 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.22D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000172 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Inv3: Mode=1 IEnd= 2916588. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 659 480. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-09 for 975 921. Iteration 2 A*A^-1 deviation from unit magnitude is 6.44D-15 for 60. Iteration 2 A*A^-1 deviation from orthogonality is 9.40D-15 for 886 114. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 366. Iteration 2 A^-1*A deviation from orthogonality is 4.10D-16 for 890 108. Error on total polarization charges = 0.01403 SCF Done: E(RB3LYP) = -190.597346526 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043329 0.000034658 -0.000752873 2 7 -0.000141208 0.000093251 0.000301328 3 1 0.000111784 0.000060743 0.000032178 4 1 -0.000017197 -0.000113183 0.000067337 5 6 0.000007600 -0.000053436 0.000752982 6 7 -0.000166799 0.000020316 -0.000301992 7 1 0.000060650 0.000097161 -0.000067244 8 1 0.000045716 -0.000118816 -0.000031838 9 1 0.000008721 -0.000065936 -0.000079136 10 1 0.000026224 0.000073489 -0.000051396 11 1 -0.000027955 -0.000072851 0.000051392 12 1 0.000049137 0.000044603 0.000079261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752982 RMS 0.000203252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397718 RMS 0.000100587 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-05 DEPred=-1.57D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 5.0454D-01 9.6000D-02 Trust test= 1.19D+00 RLast= 3.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00447 0.00674 0.00810 0.03568 0.04364 Eigenvalues --- 0.04389 0.04529 0.05611 0.05637 0.09068 Eigenvalues --- 0.09160 0.12660 0.12807 0.15723 0.16000 Eigenvalues --- 0.16000 0.16165 0.21905 0.22985 0.30399 Eigenvalues --- 0.32211 0.33467 0.34422 0.34585 0.35000 Eigenvalues --- 0.36139 0.44672 0.45097 0.45218 0.45317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.13802550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28578 -0.32783 0.04205 Iteration 1 RMS(Cart)= 0.00264536 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 ClnCor: largest displacement from symmetrization is 6.66D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77706 0.00040 0.00114 0.00060 0.00174 2.77880 R2 2.88113 -0.00012 -0.00067 0.00011 -0.00056 2.88057 R3 2.07906 0.00002 -0.00011 0.00001 -0.00010 2.07896 R4 2.06502 -0.00008 0.00003 -0.00023 -0.00021 2.06481 R5 1.92052 0.00012 0.00040 0.00005 0.00044 1.92096 R6 1.91827 0.00013 0.00037 0.00011 0.00049 1.91876 R7 2.77706 0.00040 0.00114 0.00060 0.00174 2.77880 R8 2.06502 -0.00008 0.00003 -0.00023 -0.00021 2.06481 R9 2.07906 0.00002 -0.00011 0.00001 -0.00010 2.07896 R10 1.91827 0.00013 0.00037 0.00011 0.00049 1.91876 R11 1.92052 0.00012 0.00040 0.00005 0.00044 1.92096 A1 1.93087 -0.00014 -0.00050 -0.00026 -0.00076 1.93011 A2 1.97148 0.00001 0.00044 -0.00082 -0.00038 1.97110 A3 1.89074 -0.00001 -0.00013 -0.00082 -0.00094 1.88979 A4 1.89931 0.00010 -0.00014 0.00127 0.00113 1.90044 A5 1.90328 0.00005 0.00016 0.00036 0.00052 1.90380 A6 1.86612 -0.00001 0.00019 0.00031 0.00050 1.86662 A7 1.92053 -0.00001 -0.00048 -0.00036 -0.00083 1.91970 A8 1.91886 0.00005 -0.00091 0.00051 -0.00040 1.91846 A9 1.84920 0.00000 -0.00092 0.00022 -0.00069 1.84851 A10 1.93087 -0.00014 -0.00050 -0.00026 -0.00076 1.93011 A11 1.90328 0.00005 0.00016 0.00036 0.00052 1.90380 A12 1.89931 0.00010 -0.00014 0.00127 0.00113 1.90044 A13 1.89074 -0.00001 -0.00013 -0.00082 -0.00094 1.88979 A14 1.97148 0.00001 0.00044 -0.00082 -0.00038 1.97110 A15 1.86612 -0.00001 0.00019 0.00031 0.00050 1.86662 A16 1.91886 0.00005 -0.00091 0.00051 -0.00040 1.91846 A17 1.92053 -0.00001 -0.00048 -0.00036 -0.00083 1.91970 A18 1.84920 0.00000 -0.00092 0.00022 -0.00069 1.84851 D1 -1.21852 0.00001 0.00064 0.00340 0.00404 -1.21448 D2 3.03434 0.00000 0.00255 0.00304 0.00559 3.03994 D3 0.91546 0.00005 0.00041 0.00427 0.00467 0.92013 D4 -1.11487 0.00004 0.00231 0.00391 0.00623 -1.10864 D5 2.97932 0.00004 0.00083 0.00362 0.00444 2.98376 D6 0.94900 0.00003 0.00274 0.00326 0.00600 0.95499 D7 3.11586 0.00005 0.00071 0.00248 0.00319 3.11905 D8 -1.08955 -0.00001 0.00035 0.00155 0.00189 -1.08765 D9 0.94020 0.00005 0.00059 0.00281 0.00340 0.94360 D10 0.94020 0.00005 0.00059 0.00281 0.00340 0.94360 D11 3.01797 -0.00001 0.00023 0.00188 0.00211 3.02008 D12 -1.23547 0.00006 0.00047 0.00315 0.00362 -1.23185 D13 -1.08955 -0.00001 0.00035 0.00155 0.00189 -1.08765 D14 0.98822 -0.00008 -0.00001 0.00061 0.00060 0.98882 D15 3.01797 -0.00001 0.00023 0.00188 0.00211 3.02008 D16 3.03434 0.00000 0.00255 0.00304 0.00559 3.03994 D17 -1.21852 0.00001 0.00064 0.00340 0.00404 -1.21448 D18 0.94900 0.00003 0.00274 0.00326 0.00600 0.95499 D19 2.97932 0.00004 0.00083 0.00362 0.00444 2.98376 D20 -1.11487 0.00004 0.00231 0.00391 0.00623 -1.10864 D21 0.91546 0.00005 0.00041 0.00427 0.00467 0.92013 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.008485 0.001800 NO RMS Displacement 0.002645 0.001200 NO Predicted change in Energy=-2.172194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013092 0.005973 0.002504 2 7 0 -0.001160 0.002095 1.472929 3 1 0 0.956910 0.000335 1.812683 4 1 0 -0.421181 -0.854680 1.820030 5 6 0 0.481523 1.344293 -0.534004 6 7 0 0.498700 1.337438 -2.004367 7 1 0 0.736730 2.261316 -2.351860 8 1 0 1.229872 0.716350 -2.340477 9 1 0 -0.196632 2.134466 -0.202912 10 1 0 1.466393 1.562004 -0.094759 11 1 0 0.596368 -0.799591 -0.433303 12 1 0 -1.040620 -0.155289 -0.332267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470479 0.000000 3 H 2.053700 1.016530 0.000000 4 H 2.051990 1.015362 1.621800 0.000000 5 C 1.524331 2.462165 2.745752 3.345419 0.000000 6 N 2.462165 3.758270 4.070341 4.503063 1.470479 7 H 3.345419 4.503063 4.743831 5.334309 2.051990 8 H 2.745752 4.070341 4.223260 4.743831 2.053700 9 H 2.146244 2.719128 3.154013 3.616312 1.092653 10 H 2.149318 2.654180 2.517284 3.615205 1.100138 11 H 1.100138 2.152548 2.411291 2.473045 2.149318 12 H 1.092653 2.089014 2.935158 2.346324 2.146244 6 7 8 9 10 6 N 0.000000 7 H 1.015362 0.000000 8 H 1.016530 1.621800 0.000000 9 H 2.089014 2.346324 2.935158 0.000000 10 H 2.152548 2.473045 2.411291 1.762119 0.000000 11 H 2.654180 3.615205 2.517284 3.048052 2.539426 12 H 2.719128 3.616312 3.154013 2.443773 3.048052 11 12 11 H 0.000000 12 H 1.762119 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426100 0.631929 -0.051970 2 7 0 0.426100 1.830187 -0.036458 3 1 0 0.890682 1.914593 0.863749 4 1 0 -0.146398 2.663134 -0.133441 5 6 0 0.426100 -0.631929 -0.051970 6 7 0 -0.426100 -1.830187 -0.036458 7 1 0 0.146398 -2.663134 -0.133441 8 1 0 -0.890682 -1.914593 0.863749 9 1 0 1.032049 -0.654127 -0.960939 10 1 0 1.123782 -0.591003 0.797658 11 1 0 -1.123782 0.591003 0.797658 12 1 0 -1.032049 0.654127 -0.960939 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3759260 3.7859263 3.5484916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6203805338 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426100 0.631929 -0.051970 2 N 2 1.8300 1.100 0.426100 1.830187 -0.036458 3 H 3 1.4430 1.100 0.890682 1.914593 0.863749 4 H 4 1.4430 1.100 -0.146398 2.663134 -0.133441 5 C 5 1.9255 1.100 0.426100 -0.631929 -0.051970 6 N 6 1.8300 1.100 -0.426100 -1.830187 -0.036458 7 H 7 1.4430 1.100 0.146398 -2.663134 -0.133441 8 H 8 1.4430 1.100 -0.890682 -1.914593 0.863749 9 H 9 1.4430 1.100 1.032049 -0.654127 -0.960939 10 H 10 1.4430 1.100 1.123782 -0.591003 0.797658 11 H 11 1.4430 1.100 -1.123782 0.591003 0.797658 12 H 12 1.4430 1.100 -1.032049 0.654127 -0.960939 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.21D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000112 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Inv3: Mode=1 IEnd= 2928432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 872. Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 742 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 7.31D-08 for 911 856. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 145. Iteration 2 A*A^-1 deviation from orthogonality is 5.63D-15 for 781 185. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 173. Iteration 2 A^-1*A deviation from orthogonality is 5.28D-16 for 892 108. Error on total polarization charges = 0.01402 SCF Done: E(RB3LYP) = -190.597349404 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005733 0.000038255 -0.000085791 2 7 0.000026484 -0.000105941 0.000049352 3 1 -0.000034687 0.000064903 -0.000010274 4 1 0.000020455 0.000047889 -0.000013877 5 6 -0.000020799 -0.000032700 0.000085759 6 7 0.000089106 0.000063321 -0.000049103 7 1 -0.000015582 -0.000049686 0.000013888 8 1 -0.000068557 -0.000026836 0.000010051 9 1 -0.000017518 -0.000049924 0.000013684 10 1 0.000005446 0.000020473 -0.000018603 11 1 -0.000009219 -0.000019082 0.000018595 12 1 0.000019136 0.000049327 -0.000013680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105941 RMS 0.000044362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091658 RMS 0.000026705 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.88D-06 DEPred=-2.17D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0561D-02 Trust test= 1.32D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00387 0.00496 0.00810 0.03900 0.04368 Eigenvalues --- 0.04400 0.04463 0.05497 0.05610 0.09064 Eigenvalues --- 0.09602 0.12656 0.12810 0.15682 0.16000 Eigenvalues --- 0.16000 0.16183 0.21905 0.22621 0.30056 Eigenvalues --- 0.33050 0.33467 0.34585 0.34588 0.35377 Eigenvalues --- 0.36139 0.45097 0.45214 0.45317 0.47069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.34434101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38971 -0.41233 0.00725 0.01538 Iteration 1 RMS(Cart)= 0.00209327 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 5.36D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77880 0.00002 0.00057 -0.00008 0.00049 2.77929 R2 2.88057 -0.00009 -0.00020 -0.00033 -0.00053 2.88004 R3 2.07896 0.00000 0.00002 -0.00007 -0.00006 2.07890 R4 2.06481 -0.00002 -0.00011 0.00001 -0.00010 2.06472 R5 1.92096 -0.00004 0.00013 -0.00013 0.00000 1.92096 R6 1.91876 -0.00005 0.00015 -0.00018 -0.00003 1.91872 R7 2.77880 0.00002 0.00057 -0.00008 0.00049 2.77929 R8 2.06481 -0.00002 -0.00011 0.00001 -0.00010 2.06472 R9 2.07896 0.00000 0.00002 -0.00007 -0.00006 2.07890 R10 1.91876 -0.00005 0.00015 -0.00018 -0.00003 1.91872 R11 1.92096 -0.00004 0.00013 -0.00013 0.00000 1.92096 A1 1.93011 -0.00003 -0.00035 0.00000 -0.00035 1.92976 A2 1.97110 0.00000 0.00000 -0.00019 -0.00019 1.97091 A3 1.88979 0.00003 -0.00033 0.00035 0.00002 1.88981 A4 1.90044 0.00003 0.00048 -0.00005 0.00043 1.90087 A5 1.90380 -0.00002 0.00007 -0.00028 -0.00020 1.90360 A6 1.86662 0.00000 0.00015 0.00016 0.00031 1.86693 A7 1.91970 0.00001 -0.00006 -0.00001 -0.00007 1.91964 A8 1.91846 0.00001 0.00012 -0.00012 0.00001 1.91847 A9 1.84851 0.00001 0.00001 0.00016 0.00018 1.84869 A10 1.93011 -0.00003 -0.00035 0.00000 -0.00035 1.92976 A11 1.90380 -0.00002 0.00007 -0.00028 -0.00020 1.90360 A12 1.90044 0.00003 0.00048 -0.00005 0.00043 1.90087 A13 1.88979 0.00003 -0.00033 0.00035 0.00002 1.88981 A14 1.97110 0.00000 0.00000 -0.00019 -0.00019 1.97091 A15 1.86662 0.00000 0.00015 0.00016 0.00031 1.86693 A16 1.91846 0.00001 0.00012 -0.00012 0.00001 1.91847 A17 1.91970 0.00001 -0.00006 -0.00001 -0.00007 1.91964 A18 1.84851 0.00001 0.00001 0.00016 0.00018 1.84869 D1 -1.21448 0.00002 0.00159 0.00244 0.00403 -1.21045 D2 3.03994 -0.00001 0.00152 0.00232 0.00384 3.04378 D3 0.92013 0.00003 0.00195 0.00225 0.00420 0.92433 D4 -1.10864 0.00000 0.00188 0.00213 0.00401 -1.10463 D5 2.98376 0.00005 0.00191 0.00257 0.00448 2.98824 D6 0.95499 0.00002 0.00184 0.00245 0.00429 0.95928 D7 3.11905 0.00000 0.00158 0.00007 0.00165 3.12070 D8 -1.08765 0.00000 0.00100 0.00033 0.00133 -1.08633 D9 0.94360 0.00001 0.00148 0.00034 0.00182 0.94543 D10 0.94360 0.00001 0.00148 0.00034 0.00182 0.94543 D11 3.02008 0.00001 0.00091 0.00060 0.00150 3.02158 D12 -1.23185 0.00001 0.00139 0.00061 0.00200 -1.22985 D13 -1.08765 0.00000 0.00100 0.00033 0.00133 -1.08633 D14 0.98882 0.00000 0.00043 0.00058 0.00101 0.98983 D15 3.02008 0.00001 0.00091 0.00060 0.00150 3.02158 D16 3.03994 -0.00001 0.00152 0.00232 0.00384 3.04378 D17 -1.21448 0.00002 0.00159 0.00244 0.00403 -1.21045 D18 0.95499 0.00002 0.00184 0.00245 0.00429 0.95928 D19 2.98376 0.00005 0.00191 0.00257 0.00448 2.98824 D20 -1.10864 0.00000 0.00188 0.00213 0.00401 -1.10463 D21 0.92013 0.00003 0.00195 0.00225 0.00420 0.92433 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007397 0.001800 NO RMS Displacement 0.002093 0.001200 NO Predicted change in Energy=-5.544366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012999 0.005876 0.001947 2 7 0 -0.002307 0.001901 1.472640 3 1 0 0.955493 0.004249 1.813152 4 1 0 -0.419068 -0.856621 1.819299 5 6 0 0.481655 1.344307 -0.533447 6 7 0 0.497953 1.338331 -2.004082 7 1 0 0.739595 2.261422 -2.351118 8 1 0 1.226256 0.714292 -2.340957 9 1 0 -0.196389 2.134135 -0.201475 10 1 0 1.466869 1.561640 -0.094862 11 1 0 0.596967 -0.799622 -0.433198 12 1 0 -1.040215 -0.155198 -0.333703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470737 0.000000 3 H 2.053884 1.016530 0.000000 4 H 2.052209 1.015344 1.621898 0.000000 5 C 1.524049 2.461840 2.743502 3.345265 0.000000 6 N 2.461840 3.758178 4.069446 4.502997 1.470737 7 H 3.345265 4.502997 4.741581 5.334517 2.052209 8 H 2.743502 4.069446 4.223043 4.741581 2.053884 9 H 2.145810 2.717858 3.149916 3.616316 1.092602 10 H 2.149367 2.654868 2.515450 3.615073 1.100108 11 H 1.100108 2.152623 2.412641 2.471703 2.149367 12 H 1.092602 2.089212 2.935516 2.348027 2.145810 6 7 8 9 10 6 N 0.000000 7 H 1.015344 0.000000 8 H 1.016530 1.621898 0.000000 9 H 2.089212 2.348027 2.935516 0.000000 10 H 2.152623 2.471703 2.412641 1.762256 0.000000 11 H 2.654868 3.615073 2.515450 3.047957 2.539047 12 H 2.717858 3.616316 3.149916 2.443476 3.047957 11 12 11 H 0.000000 12 H 1.762256 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426212 0.631684 -0.051529 2 7 0 0.426212 1.830114 -0.037146 3 1 0 0.894334 1.912770 0.861388 4 1 0 -0.146623 2.663225 -0.130468 5 6 0 0.426212 -0.631684 -0.051529 6 7 0 -0.426212 -1.830114 -0.037146 7 1 0 0.146623 -2.663225 -0.130468 8 1 0 -0.894334 -1.912770 0.861388 9 1 0 1.032429 -0.653249 -0.960272 10 1 0 1.123335 -0.591446 0.798551 11 1 0 -1.123335 0.591446 0.798551 12 1 0 -1.032429 0.653249 -0.960272 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3710470 3.7868754 3.5487779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6233854878 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426212 0.631684 -0.051529 2 N 2 1.8300 1.100 0.426212 1.830114 -0.037146 3 H 3 1.4430 1.100 0.894334 1.912770 0.861388 4 H 4 1.4430 1.100 -0.146623 2.663225 -0.130468 5 C 5 1.9255 1.100 0.426212 -0.631684 -0.051529 6 N 6 1.8300 1.100 -0.426212 -1.830114 -0.037146 7 H 7 1.4430 1.100 0.146623 -2.663225 -0.130468 8 H 8 1.4430 1.100 -0.894334 -1.912770 0.861388 9 H 9 1.4430 1.100 1.032429 -0.653249 -0.960272 10 H 10 1.4430 1.100 1.123335 -0.591446 0.798551 11 H 11 1.4430 1.100 -1.123335 0.591446 0.798551 12 H 12 1.4430 1.100 -1.032429 0.653249 -0.960272 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.20D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Inv3: Mode=1 IEnd= 2928432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 5.71D-15 for 758 311. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 677. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-08 for 977 923. Iteration 2 A*A^-1 deviation from unit magnitude is 6.22D-15 for 153. Iteration 2 A*A^-1 deviation from orthogonality is 6.61D-15 for 944 241. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 38. Iteration 2 A^-1*A deviation from orthogonality is 4.64D-16 for 777 322. Error on total polarization charges = 0.01402 SCF Done: E(RB3LYP) = -190.597350187 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016379 0.000001899 0.000155035 2 7 0.000003383 -0.000080396 -0.000071901 3 1 -0.000030662 0.000032012 -0.000018853 4 1 0.000017130 0.000034101 -0.000005432 5 6 0.000011815 -0.000012295 -0.000154974 6 7 0.000054491 0.000059057 0.000072026 7 1 -0.000009129 -0.000037051 0.000005449 8 1 -0.000044176 -0.000004418 0.000018691 9 1 -0.000012760 -0.000003288 0.000011000 10 1 0.000005657 0.000013746 0.000005411 11 1 -0.000004600 -0.000014136 -0.000005409 12 1 -0.000007529 0.000010769 -0.000011044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155035 RMS 0.000047319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098734 RMS 0.000024626 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.83D-07 DEPred=-5.54D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00257 0.00468 0.00810 0.03353 0.04371 Eigenvalues --- 0.04399 0.04510 0.05611 0.05662 0.09061 Eigenvalues --- 0.09671 0.12653 0.12832 0.15683 0.16000 Eigenvalues --- 0.16000 0.16216 0.21906 0.23025 0.30965 Eigenvalues --- 0.33369 0.33467 0.34585 0.34597 0.36139 Eigenvalues --- 0.41342 0.45097 0.45251 0.45317 0.48314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.50205745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67009 -0.72570 -0.01151 0.08320 -0.01607 Iteration 1 RMS(Cart)= 0.00150985 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 ClnCor: largest displacement from symmetrization is 2.48D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77929 -0.00010 -0.00003 -0.00016 -0.00019 2.77910 R2 2.88004 0.00003 -0.00015 0.00015 0.00000 2.88003 R3 2.07890 0.00001 -0.00002 0.00005 0.00003 2.07893 R4 2.06472 0.00001 -0.00005 0.00006 0.00001 2.06473 R5 1.92096 -0.00004 -0.00011 0.00003 -0.00008 1.92088 R6 1.91872 -0.00004 -0.00013 0.00004 -0.00009 1.91863 R7 2.77929 -0.00010 -0.00003 -0.00016 -0.00019 2.77910 R8 2.06472 0.00001 -0.00005 0.00006 0.00001 2.06473 R9 2.07890 0.00001 -0.00002 0.00005 0.00003 2.07893 R10 1.91872 -0.00004 -0.00013 0.00004 -0.00009 1.91863 R11 1.92096 -0.00004 -0.00011 0.00003 -0.00008 1.92088 A1 1.92976 0.00002 -0.00005 0.00008 0.00003 1.92979 A2 1.97091 -0.00001 -0.00027 0.00028 0.00001 1.97092 A3 1.88981 0.00000 0.00009 -0.00009 0.00000 1.88981 A4 1.90087 -0.00001 0.00025 -0.00013 0.00012 1.90099 A5 1.90360 -0.00001 -0.00016 -0.00002 -0.00019 1.90341 A6 1.86693 0.00000 0.00015 -0.00013 0.00001 1.86694 A7 1.91964 -0.00001 0.00004 -0.00010 -0.00007 1.91957 A8 1.91847 0.00002 0.00017 0.00004 0.00021 1.91868 A9 1.84869 0.00001 0.00031 -0.00004 0.00027 1.84896 A10 1.92976 0.00002 -0.00005 0.00008 0.00003 1.92979 A11 1.90360 -0.00001 -0.00016 -0.00002 -0.00019 1.90341 A12 1.90087 -0.00001 0.00025 -0.00013 0.00012 1.90099 A13 1.88981 0.00000 0.00009 -0.00009 0.00000 1.88981 A14 1.97091 -0.00001 -0.00027 0.00028 0.00001 1.97092 A15 1.86693 0.00000 0.00015 -0.00013 0.00001 1.86694 A16 1.91847 0.00002 0.00017 0.00004 0.00021 1.91868 A17 1.91964 -0.00001 0.00004 -0.00010 -0.00007 1.91957 A18 1.84869 0.00001 0.00031 -0.00004 0.00027 1.84896 D1 -1.21045 0.00001 0.00230 0.00089 0.00319 -1.20725 D2 3.04378 0.00000 0.00182 0.00097 0.00279 3.04657 D3 0.92433 0.00002 0.00240 0.00097 0.00338 0.92771 D4 -1.10463 0.00001 0.00192 0.00106 0.00297 -1.10166 D5 2.98824 0.00002 0.00248 0.00092 0.00340 2.99164 D6 0.95928 0.00000 0.00199 0.00101 0.00300 0.96228 D7 3.12070 0.00000 0.00063 0.00038 0.00101 3.12171 D8 -1.08633 0.00001 0.00061 0.00030 0.00091 -1.08542 D9 0.94543 0.00000 0.00083 0.00006 0.00089 0.94632 D10 0.94543 0.00000 0.00083 0.00006 0.00089 0.94632 D11 3.02158 0.00000 0.00080 -0.00001 0.00079 3.02238 D12 -1.22985 -0.00001 0.00102 -0.00025 0.00077 -1.22908 D13 -1.08633 0.00001 0.00061 0.00030 0.00091 -1.08542 D14 0.98983 0.00001 0.00058 0.00023 0.00081 0.99064 D15 3.02158 0.00000 0.00080 -0.00001 0.00079 3.02238 D16 3.04378 0.00000 0.00182 0.00097 0.00279 3.04657 D17 -1.21045 0.00001 0.00230 0.00089 0.00319 -1.20725 D18 0.95928 0.00000 0.00199 0.00101 0.00300 0.96228 D19 2.98824 0.00002 0.00248 0.00092 0.00340 2.99164 D20 -1.10463 0.00001 0.00192 0.00106 0.00297 -1.10166 D21 0.92433 0.00002 0.00240 0.00097 0.00338 0.92771 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005417 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-1.778706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012966 0.005782 0.001738 2 7 0 -0.003091 0.001597 1.472336 3 1 0 0.954484 0.007115 1.813310 4 1 0 -0.417448 -0.858108 1.818802 5 6 0 0.481741 1.344358 -0.533237 6 7 0 0.497553 1.339072 -2.003780 7 1 0 0.741791 2.261502 -2.350613 8 1 0 1.223628 0.712767 -2.341123 9 1 0 -0.196223 2.134014 -0.200672 10 1 0 1.467108 1.561497 -0.094859 11 1 0 0.597241 -0.799669 -0.433199 12 1 0 -1.040007 -0.155215 -0.334505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470638 0.000000 3 H 2.053717 1.016486 0.000000 4 H 2.052226 1.015294 1.621986 0.000000 5 C 1.524047 2.461787 2.741895 3.345368 0.000000 6 N 2.461787 3.758041 4.068547 4.502995 1.470638 7 H 3.345368 4.502995 4.739805 5.334774 2.052226 8 H 2.741895 4.068547 4.222523 4.739805 2.053717 9 H 2.145677 2.717253 3.147054 3.616630 1.092608 10 H 2.149465 2.655349 2.513961 3.614988 1.100124 11 H 1.100124 2.152554 2.413571 2.470732 2.149465 12 H 1.092608 2.089129 2.935550 2.349121 2.145677 6 7 8 9 10 6 N 0.000000 7 H 1.015294 0.000000 8 H 1.016486 1.621986 0.000000 9 H 2.089129 2.349121 2.935550 0.000000 10 H 2.152554 2.470732 2.413571 1.762283 0.000000 11 H 2.655349 3.614988 2.513961 3.047975 2.538946 12 H 2.717253 3.616630 3.147054 2.443451 3.047975 11 12 11 H 0.000000 12 H 1.762283 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426188 0.631699 -0.051262 2 7 0 0.426188 1.830050 -0.037573 3 1 0 0.896967 1.911249 0.859654 4 1 0 -0.146713 2.663349 -0.128230 5 6 0 0.426188 -0.631699 -0.051262 6 7 0 -0.426188 -1.830050 -0.037573 7 1 0 0.146713 -2.663349 -0.128230 8 1 0 -0.896967 -1.911249 0.859654 9 1 0 1.032632 -0.652904 -0.959869 10 1 0 1.123099 -0.591786 0.799029 11 1 0 -1.123099 0.591786 0.799029 12 1 0 -1.032632 0.652904 -0.959869 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3719448 3.7874976 3.5489867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6293549385 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426188 0.631699 -0.051262 2 N 2 1.8300 1.100 0.426188 1.830050 -0.037573 3 H 3 1.4430 1.100 0.896967 1.911249 0.859654 4 H 4 1.4430 1.100 -0.146713 2.663349 -0.128230 5 C 5 1.9255 1.100 0.426188 -0.631699 -0.051262 6 N 6 1.8300 1.100 -0.426188 -1.830050 -0.037573 7 H 7 1.4430 1.100 0.146713 -2.663349 -0.128230 8 H 8 1.4430 1.100 -0.896967 -1.911249 0.859654 9 H 9 1.4430 1.100 1.032632 -0.652904 -0.959869 10 H 10 1.4430 1.100 1.123099 -0.591786 0.799029 11 H 11 1.4430 1.100 -1.123099 0.591786 0.799029 12 H 12 1.4430 1.100 -1.032632 0.652904 -0.959869 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.20D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Inv3: Mode=1 IEnd= 2940300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 942 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-08 for 968 925. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 361. Iteration 2 A*A^-1 deviation from orthogonality is 5.61D-15 for 982 330. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 266. Iteration 2 A^-1*A deviation from orthogonality is 4.39D-16 for 824 203. Error on total polarization charges = 0.01402 SCF Done: E(RB3LYP) = -190.597350482 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005811 -0.000005961 0.000111117 2 7 0.000000268 -0.000005559 -0.000065756 3 1 -0.000000547 0.000003595 0.000005309 4 1 0.000008327 0.000002329 0.000002486 5 6 -0.000000128 0.000008151 -0.000111130 6 7 0.000003563 0.000004147 0.000065764 7 1 0.000004831 -0.000007181 -0.000002458 8 1 -0.000002730 -0.000002387 -0.000005316 9 1 -0.000004619 0.000008166 0.000011920 10 1 0.000003652 0.000001322 0.000010993 11 1 0.000001962 -0.000003392 -0.000010981 12 1 -0.000008769 -0.000003230 -0.000011949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111130 RMS 0.000030965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060417 RMS 0.000013801 Search for a local minimum. Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.95D-07 DEPred=-1.78D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00215 0.00461 0.00810 0.03279 0.04370 Eigenvalues --- 0.04397 0.04582 0.05612 0.05769 0.09061 Eigenvalues --- 0.09680 0.12654 0.13020 0.15773 0.16000 Eigenvalues --- 0.16000 0.16417 0.21906 0.23114 0.31184 Eigenvalues --- 0.32597 0.33467 0.34572 0.34585 0.36139 Eigenvalues --- 0.36618 0.45097 0.45241 0.45317 0.45777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.95827310D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50220 -0.58424 -0.01354 0.11787 -0.02229 Iteration 1 RMS(Cart)= 0.00055253 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 2.29D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77910 -0.00006 -0.00021 -0.00004 -0.00025 2.77885 R2 2.88003 0.00003 0.00005 0.00006 0.00011 2.88014 R3 2.07893 0.00001 0.00001 0.00003 0.00005 2.07898 R4 2.06473 0.00001 0.00004 0.00001 0.00005 2.06478 R5 1.92088 0.00000 -0.00005 0.00005 0.00000 1.92088 R6 1.91863 0.00000 -0.00006 0.00004 -0.00002 1.91861 R7 2.77910 -0.00006 -0.00021 -0.00004 -0.00025 2.77885 R8 2.06473 0.00001 0.00004 0.00001 0.00005 2.06478 R9 2.07893 0.00001 0.00001 0.00003 0.00005 2.07898 R10 1.91863 0.00000 -0.00006 0.00004 -0.00002 1.91861 R11 1.92088 0.00000 -0.00005 0.00005 0.00000 1.92088 A1 1.92979 0.00001 0.00010 -0.00004 0.00005 1.92985 A2 1.97092 0.00000 0.00006 -0.00001 0.00005 1.97097 A3 1.88981 0.00000 0.00007 0.00007 0.00014 1.88995 A4 1.90099 -0.00001 -0.00010 -0.00003 -0.00013 1.90086 A5 1.90341 0.00000 -0.00009 0.00006 -0.00003 1.90338 A6 1.86694 0.00000 -0.00005 -0.00004 -0.00009 1.86685 A7 1.91957 0.00001 -0.00003 0.00010 0.00008 1.91965 A8 1.91868 0.00000 0.00003 0.00004 0.00008 1.91875 A9 1.84896 0.00000 0.00008 -0.00006 0.00002 1.84898 A10 1.92979 0.00001 0.00010 -0.00004 0.00005 1.92985 A11 1.90341 0.00000 -0.00009 0.00006 -0.00003 1.90338 A12 1.90099 -0.00001 -0.00010 -0.00003 -0.00013 1.90086 A13 1.88981 0.00000 0.00007 0.00007 0.00014 1.88995 A14 1.97092 0.00000 0.00006 -0.00001 0.00005 1.97097 A15 1.86694 0.00000 -0.00005 -0.00004 -0.00009 1.86685 A16 1.91868 0.00000 0.00003 0.00004 0.00008 1.91875 A17 1.91957 0.00001 -0.00003 0.00010 0.00008 1.91965 A18 1.84896 0.00000 0.00008 -0.00006 0.00002 1.84898 D1 -1.20725 0.00001 0.00093 0.00026 0.00118 -1.20607 D2 3.04657 0.00001 0.00083 0.00024 0.00107 3.04764 D3 0.92771 0.00000 0.00091 0.00018 0.00109 0.92880 D4 -1.10166 0.00000 0.00081 0.00017 0.00098 -1.10068 D5 2.99164 0.00000 0.00094 0.00017 0.00110 2.99275 D6 0.96228 0.00000 0.00084 0.00015 0.00099 0.96327 D7 3.12171 -0.00001 0.00005 -0.00028 -0.00022 3.12149 D8 -1.08542 0.00000 0.00014 -0.00018 -0.00004 -1.08546 D9 0.94632 -0.00001 -0.00002 -0.00022 -0.00023 0.94608 D10 0.94632 -0.00001 -0.00002 -0.00022 -0.00023 0.94608 D11 3.02238 0.00000 0.00007 -0.00012 -0.00005 3.02233 D12 -1.22908 -0.00001 -0.00009 -0.00016 -0.00025 -1.22932 D13 -1.08542 0.00000 0.00014 -0.00018 -0.00004 -1.08546 D14 0.99064 0.00001 0.00023 -0.00009 0.00014 0.99079 D15 3.02238 0.00000 0.00007 -0.00012 -0.00005 3.02233 D16 3.04657 0.00001 0.00083 0.00024 0.00107 3.04764 D17 -1.20725 0.00001 0.00093 0.00026 0.00118 -1.20607 D18 0.96228 0.00000 0.00084 0.00015 0.00099 0.96327 D19 2.99164 0.00000 0.00094 0.00017 0.00110 2.99275 D20 -1.10166 0.00000 0.00081 0.00017 0.00098 -1.10068 D21 0.92771 0.00000 0.00091 0.00018 0.00109 0.92880 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-3.271998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013148 0.005810 0.001724 2 7 0 -0.003176 0.001450 1.472189 3 1 0 0.954385 0.008018 1.813177 4 1 0 -0.416606 -0.858694 1.818641 5 6 0 0.481583 1.344454 -0.533224 6 7 0 0.497583 1.339239 -2.003633 7 1 0 0.742811 2.261402 -2.350448 8 1 0 1.222966 0.712144 -2.340991 9 1 0 -0.196380 2.134104 -0.200555 10 1 0 1.466906 1.561524 -0.094648 11 1 0 0.597071 -0.799559 -0.433411 12 1 0 -1.040184 -0.155182 -0.334623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470506 0.000000 3 H 2.053652 1.016484 0.000000 4 H 2.052154 1.015284 1.621986 0.000000 5 C 1.524105 2.461774 2.741386 3.345427 0.000000 6 N 2.461774 3.757895 4.068028 4.502936 1.470506 7 H 3.345427 4.502936 4.739016 5.334844 2.052154 8 H 2.741386 4.068028 4.221971 4.739016 2.053652 9 H 2.145723 2.717281 3.146366 3.616974 1.092634 10 H 2.149441 2.655175 2.513137 3.614658 1.100150 11 H 1.100150 2.152492 2.413920 2.470380 2.149441 12 H 1.092634 2.089135 2.935640 2.349537 2.145723 6 7 8 9 10 6 N 0.000000 7 H 1.015284 0.000000 8 H 1.016484 1.621986 0.000000 9 H 2.089135 2.349537 2.935640 0.000000 10 H 2.152492 2.470380 2.413920 1.762267 0.000000 11 H 2.655175 3.614658 2.513137 3.047978 2.538915 12 H 2.717281 3.616974 3.146366 2.443524 3.047978 11 12 11 H 0.000000 12 H 1.762267 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426159 0.631754 -0.051379 2 7 0 0.426159 1.829982 -0.037539 3 1 0 0.897754 1.910576 0.859312 4 1 0 -0.146738 2.663383 -0.127175 5 6 0 0.426159 -0.631754 -0.051379 6 7 0 -0.426159 -1.829982 -0.037539 7 1 0 0.146738 -2.663383 -0.127175 8 1 0 -0.897754 -1.910576 0.859312 9 1 0 1.032656 -0.652934 -0.959983 10 1 0 1.123123 -0.591706 0.798895 11 1 0 -1.123123 0.591706 0.798895 12 1 0 -1.032656 0.652934 -0.959983 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3716225 3.7878319 3.5491983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6330059024 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426159 0.631754 -0.051379 2 N 2 1.8300 1.100 0.426159 1.829982 -0.037539 3 H 3 1.4430 1.100 0.897754 1.910576 0.859312 4 H 4 1.4430 1.100 -0.146738 2.663383 -0.127175 5 C 5 1.9255 1.100 0.426159 -0.631754 -0.051379 6 N 6 1.8300 1.100 -0.426159 -1.829982 -0.037539 7 H 7 1.4430 1.100 0.146738 -2.663383 -0.127175 8 H 8 1.4430 1.100 -0.897754 -1.910576 0.859312 9 H 9 1.4430 1.100 1.032656 -0.652934 -0.959983 10 H 10 1.4430 1.100 1.123123 -0.591706 0.798895 11 H 11 1.4430 1.100 -1.123123 0.591706 0.798895 12 H 12 1.4430 1.100 -1.032656 0.652934 -0.959983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.20D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. Inv3: Mode=1 IEnd= 2940300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 653. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 889 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 7.27D-08 for 979 925. Iteration 2 A*A^-1 deviation from unit magnitude is 6.66D-15 for 38. Iteration 2 A*A^-1 deviation from orthogonality is 6.79D-15 for 764 203. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 77. Iteration 2 A^-1*A deviation from orthogonality is 5.49D-16 for 791 195. Error on total polarization charges = 0.01402 SCF Done: E(RB3LYP) = -190.597350535 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003395 -0.000001575 0.000018496 2 7 -0.000006349 0.000007175 -0.000012007 3 1 0.000002613 -0.000000239 0.000000286 4 1 0.000001603 -0.000001526 0.000004562 5 6 0.000003675 -0.000001032 -0.000018480 6 7 -0.000009533 -0.000001319 0.000011973 7 1 0.000002227 0.000000114 -0.000004553 8 1 0.000002144 -0.000001515 -0.000000275 9 1 0.000000654 0.000001326 -0.000002774 10 1 -0.000000255 -0.000000582 0.000004715 11 1 0.000000202 0.000000602 -0.000004715 12 1 -0.000000374 -0.000001430 0.000002774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018496 RMS 0.000006043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009702 RMS 0.000002848 Search for a local minimum. Step number 7 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.24D-08 DEPred=-3.27D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00217 0.00440 0.00810 0.03530 0.04370 Eigenvalues --- 0.04396 0.04587 0.05380 0.05612 0.09061 Eigenvalues --- 0.09264 0.12654 0.12988 0.15560 0.16000 Eigenvalues --- 0.16000 0.16511 0.21906 0.22840 0.28039 Eigenvalues --- 0.31276 0.33467 0.34032 0.34585 0.34727 Eigenvalues --- 0.36139 0.45097 0.45264 0.45317 0.46620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.91900586D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12724 -0.10342 -0.08818 0.07979 -0.01544 Iteration 1 RMS(Cart)= 0.00006643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.62D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77885 -0.00001 -0.00004 -0.00001 -0.00005 2.77881 R2 2.88014 0.00000 0.00004 -0.00002 0.00002 2.88016 R3 2.07898 0.00000 0.00001 0.00000 0.00001 2.07899 R4 2.06478 0.00000 0.00001 -0.00001 0.00000 2.06478 R5 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 R6 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 R7 2.77885 -0.00001 -0.00004 -0.00001 -0.00005 2.77881 R8 2.06478 0.00000 0.00001 -0.00001 0.00000 2.06478 R9 2.07898 0.00000 0.00001 0.00000 0.00001 2.07899 R10 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 R11 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A1 1.92985 0.00000 0.00002 -0.00001 0.00001 1.92986 A2 1.97097 0.00000 0.00001 0.00004 0.00005 1.97102 A3 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A4 1.90086 0.00000 -0.00002 -0.00002 -0.00004 1.90081 A5 1.90338 0.00000 0.00001 0.00000 0.00001 1.90339 A6 1.86685 0.00000 -0.00002 0.00000 -0.00002 1.86683 A7 1.91965 0.00000 0.00000 -0.00001 -0.00001 1.91964 A8 1.91875 0.00000 0.00001 0.00001 0.00002 1.91877 A9 1.84898 0.00000 -0.00001 -0.00001 -0.00003 1.84895 A10 1.92985 0.00000 0.00002 -0.00001 0.00001 1.92986 A11 1.90338 0.00000 0.00001 0.00000 0.00001 1.90339 A12 1.90086 0.00000 -0.00002 -0.00002 -0.00004 1.90081 A13 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A14 1.97097 0.00000 0.00001 0.00004 0.00005 1.97102 A15 1.86685 0.00000 -0.00002 0.00000 -0.00002 1.86683 A16 1.91875 0.00000 0.00001 0.00001 0.00002 1.91877 A17 1.91965 0.00000 0.00000 -0.00001 -0.00001 1.91964 A18 1.84898 0.00000 -0.00001 -0.00001 -0.00003 1.84895 D1 -1.20607 0.00000 0.00003 0.00001 0.00004 -1.20604 D2 3.04764 0.00000 0.00004 0.00002 0.00006 3.04770 D3 0.92880 0.00000 0.00002 0.00000 0.00002 0.92882 D4 -1.10068 0.00000 0.00003 0.00002 0.00005 -1.10063 D5 2.99275 0.00000 0.00000 0.00002 0.00002 2.99277 D6 0.96327 0.00000 0.00001 0.00004 0.00005 0.96332 D7 3.12149 0.00000 -0.00006 -0.00002 -0.00009 3.12140 D8 -1.08546 0.00000 -0.00004 -0.00004 -0.00008 -1.08554 D9 0.94608 0.00000 -0.00007 -0.00005 -0.00013 0.94596 D10 0.94608 0.00000 -0.00007 -0.00005 -0.00013 0.94596 D11 3.02233 0.00000 -0.00005 -0.00007 -0.00012 3.02220 D12 -1.22932 0.00000 -0.00009 -0.00008 -0.00017 -1.22949 D13 -1.08546 0.00000 -0.00004 -0.00004 -0.00008 -1.08554 D14 0.99079 0.00000 -0.00002 -0.00006 -0.00008 0.99071 D15 3.02233 0.00000 -0.00005 -0.00007 -0.00012 3.02220 D16 3.04764 0.00000 0.00004 0.00002 0.00006 3.04770 D17 -1.20607 0.00000 0.00003 0.00001 0.00004 -1.20604 D18 0.96327 0.00000 0.00001 0.00004 0.00005 0.96332 D19 2.99275 0.00000 0.00000 0.00002 0.00002 2.99277 D20 -1.10068 0.00000 0.00003 0.00002 0.00005 -1.10063 D21 0.92880 0.00000 0.00002 0.00000 0.00002 0.92882 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.482369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4705 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0165 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0153 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4705 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R9 R(5,10) 1.1001 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0153 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.572 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9284 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.2859 -DE/DX = 0.0 ! ! A4 A(5,1,11) 108.9111 -DE/DX = 0.0 ! ! A5 A(5,1,12) 109.0555 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.9628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9877 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9365 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.9385 -DE/DX = 0.0 ! ! A10 A(1,5,6) 110.572 -DE/DX = 0.0 ! ! A11 A(1,5,9) 109.0555 -DE/DX = 0.0 ! ! A12 A(1,5,10) 108.9111 -DE/DX = 0.0 ! ! A13 A(6,5,9) 108.2859 -DE/DX = 0.0 ! ! A14 A(6,5,10) 112.9284 -DE/DX = 0.0 ! ! A15 A(9,5,10) 106.9628 -DE/DX = 0.0 ! ! A16 A(5,6,7) 109.9365 -DE/DX = 0.0 ! ! A17 A(5,6,8) 109.9877 -DE/DX = 0.0 ! ! A18 A(7,6,8) 105.9385 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -69.1029 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 174.6168 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 53.2161 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -63.0642 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 171.4717 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 55.1914 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 178.848 -DE/DX = 0.0 ! ! D8 D(2,1,5,9) -62.1921 -DE/DX = 0.0 ! ! D9 D(2,1,5,10) 54.2065 -DE/DX = 0.0 ! ! D10 D(11,1,5,6) 54.2065 -DE/DX = 0.0 ! ! D11 D(11,1,5,9) 173.1665 -DE/DX = 0.0 ! ! D12 D(11,1,5,10) -70.4349 -DE/DX = 0.0 ! ! D13 D(12,1,5,6) -62.1921 -DE/DX = 0.0 ! ! D14 D(12,1,5,9) 56.7679 -DE/DX = 0.0 ! ! D15 D(12,1,5,10) 173.1665 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) 174.6168 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) -69.1029 -DE/DX = 0.0 ! ! D18 D(9,5,6,7) 55.1914 -DE/DX = 0.0 ! ! D19 D(9,5,6,8) 171.4717 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) -63.0642 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) 53.2161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013148 0.005810 0.001724 2 7 0 -0.003176 0.001450 1.472189 3 1 0 0.954385 0.008018 1.813177 4 1 0 -0.416606 -0.858694 1.818641 5 6 0 0.481583 1.344454 -0.533224 6 7 0 0.497583 1.339239 -2.003633 7 1 0 0.742811 2.261402 -2.350448 8 1 0 1.222966 0.712144 -2.340991 9 1 0 -0.196380 2.134104 -0.200555 10 1 0 1.466906 1.561524 -0.094648 11 1 0 0.597071 -0.799559 -0.433411 12 1 0 -1.040184 -0.155182 -0.334623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470506 0.000000 3 H 2.053652 1.016484 0.000000 4 H 2.052154 1.015284 1.621986 0.000000 5 C 1.524105 2.461774 2.741386 3.345427 0.000000 6 N 2.461774 3.757895 4.068028 4.502936 1.470506 7 H 3.345427 4.502936 4.739016 5.334844 2.052154 8 H 2.741386 4.068028 4.221971 4.739016 2.053652 9 H 2.145723 2.717281 3.146366 3.616974 1.092634 10 H 2.149441 2.655175 2.513137 3.614658 1.100150 11 H 1.100150 2.152492 2.413920 2.470380 2.149441 12 H 1.092634 2.089135 2.935640 2.349537 2.145723 6 7 8 9 10 6 N 0.000000 7 H 1.015284 0.000000 8 H 1.016484 1.621986 0.000000 9 H 2.089135 2.349537 2.935640 0.000000 10 H 2.152492 2.470380 2.413920 1.762267 0.000000 11 H 2.655175 3.614658 2.513137 3.047978 2.538915 12 H 2.717281 3.616974 3.146366 2.443524 3.047978 11 12 11 H 0.000000 12 H 1.762267 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426159 0.631754 -0.051379 2 7 0 0.426159 1.829982 -0.037539 3 1 0 0.897754 1.910576 0.859312 4 1 0 -0.146738 2.663383 -0.127175 5 6 0 0.426159 -0.631754 -0.051379 6 7 0 -0.426159 -1.829982 -0.037539 7 1 0 0.146738 -2.663383 -0.127175 8 1 0 -0.897754 -1.910576 0.859312 9 1 0 1.032656 -0.652934 -0.959983 10 1 0 1.123123 -0.591706 0.798895 11 1 0 -1.123123 0.591706 0.798895 12 1 0 -1.032656 0.652934 -0.959983 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3716225 3.7878319 3.5491983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29758 -14.29758 -10.19034 -10.19011 -0.89642 Alpha occ. eigenvalues -- -0.87138 -0.70732 -0.60026 -0.50638 -0.48672 Alpha occ. eigenvalues -- -0.45438 -0.44415 -0.39957 -0.35853 -0.35717 Alpha occ. eigenvalues -- -0.25570 -0.25009 Alpha virt. eigenvalues -- 0.00473 0.01116 0.03094 0.03953 0.06639 Alpha virt. eigenvalues -- 0.07170 0.07698 0.09593 0.10968 0.11919 Alpha virt. eigenvalues -- 0.12077 0.15315 0.15659 0.17642 0.18044 Alpha virt. eigenvalues -- 0.18152 0.18811 0.20110 0.21134 0.22586 Alpha virt. eigenvalues -- 0.23331 0.25439 0.26497 0.27348 0.27387 Alpha virt. eigenvalues -- 0.28985 0.29788 0.40531 0.42852 0.46939 Alpha virt. eigenvalues -- 0.49814 0.50792 0.51553 0.56343 0.57933 Alpha virt. eigenvalues -- 0.60219 0.61689 0.63028 0.66399 0.67050 Alpha virt. eigenvalues -- 0.69584 0.71276 0.72457 0.73694 0.76243 Alpha virt. eigenvalues -- 0.76760 0.78520 0.79578 0.81721 0.82690 Alpha virt. eigenvalues -- 0.92889 0.96564 1.00971 1.02150 1.06441 Alpha virt. eigenvalues -- 1.09799 1.12626 1.14875 1.20125 1.23302 Alpha virt. eigenvalues -- 1.26485 1.27661 1.29740 1.33893 1.42230 Alpha virt. eigenvalues -- 1.45549 1.45938 1.52015 1.53839 1.65526 Alpha virt. eigenvalues -- 1.65876 1.69143 1.73126 1.74953 1.78660 Alpha virt. eigenvalues -- 1.85654 1.87693 1.95446 1.96762 1.99953 Alpha virt. eigenvalues -- 2.06433 2.09337 2.17932 2.22168 2.25507 Alpha virt. eigenvalues -- 2.30268 2.32901 2.35765 2.38156 2.40590 Alpha virt. eigenvalues -- 2.41407 2.50316 2.58390 2.61496 2.63664 Alpha virt. eigenvalues -- 2.67406 2.69139 2.71178 2.75188 2.77734 Alpha virt. eigenvalues -- 2.80230 2.87505 2.89197 3.02595 3.31223 Alpha virt. eigenvalues -- 3.35770 3.38432 3.43283 3.48737 3.49167 Alpha virt. eigenvalues -- 3.51951 3.52596 3.59950 3.60040 3.62961 Alpha virt. eigenvalues -- 3.70116 4.12979 4.13184 4.21099 4.25193 Alpha virt. eigenvalues -- 4.45481 4.77140 4.81143 4.85530 4.87355 Alpha virt. eigenvalues -- 4.98324 5.00298 5.07139 5.07646 5.08633 Alpha virt. eigenvalues -- 5.11979 5.22276 5.23979 5.27943 5.30664 Alpha virt. eigenvalues -- 23.91546 23.97497 35.59918 35.64431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923691 0.262795 -0.014744 -0.056352 0.260389 -0.054321 2 N 0.262795 6.685528 0.377462 0.397955 -0.054321 0.004052 3 H -0.014744 0.377462 0.461825 -0.038078 -0.019098 0.000239 4 H -0.056352 0.397955 -0.038078 0.445454 0.022317 -0.000809 5 C 0.260389 -0.054321 -0.019098 0.022317 4.923691 0.262795 6 N -0.054321 0.004052 0.000239 -0.000809 0.262795 6.685528 7 H 0.022317 -0.000809 -0.000009 0.000026 -0.056352 0.397955 8 H -0.019098 0.000239 0.000015 -0.000009 -0.014744 0.377462 9 H -0.050686 0.010979 -0.000859 -0.000430 0.441652 -0.050015 10 H -0.053147 -0.008407 0.005952 0.000310 0.434596 -0.061710 11 H 0.434596 -0.061710 -0.007689 -0.002491 -0.053147 -0.008407 12 H 0.441652 -0.050015 0.008504 -0.006821 -0.050686 0.010979 7 8 9 10 11 12 1 C 0.022317 -0.019098 -0.050686 -0.053147 0.434596 0.441652 2 N -0.000809 0.000239 0.010979 -0.008407 -0.061710 -0.050015 3 H -0.000009 0.000015 -0.000859 0.005952 -0.007689 0.008504 4 H 0.000026 -0.000009 -0.000430 0.000310 -0.002491 -0.006821 5 C -0.056352 -0.014744 0.441652 0.434596 -0.053147 -0.050686 6 N 0.397955 0.377462 -0.050015 -0.061710 -0.008407 0.010979 7 H 0.445454 -0.038078 -0.006821 -0.002491 0.000310 -0.000430 8 H -0.038078 0.461825 0.008504 -0.007689 0.005952 -0.000859 9 H -0.006821 0.008504 0.594100 -0.047698 0.008994 -0.010979 10 H -0.002491 -0.007689 -0.047698 0.645615 -0.006497 0.008994 11 H 0.000310 0.005952 0.008994 -0.006497 0.645615 -0.047698 12 H -0.000430 -0.000859 -0.010979 0.008994 -0.047698 0.594100 Mulliken charges: 1 1 C -0.097092 2 N -0.563748 3 H 0.226481 4 H 0.238928 5 C -0.097092 6 N -0.563748 7 H 0.238928 8 H 0.226481 9 H 0.103259 10 H 0.092172 11 H 0.092172 12 H 0.103259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098339 2 N -0.098339 5 C 0.098339 6 N -0.098339 Electronic spatial extent (au): = 381.8801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6181 Tot= 2.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1855 YY= -23.3957 ZZ= -26.7245 XY= -4.6958 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7502 YY= 3.0396 ZZ= -0.2893 XY= -4.6958 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9910 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2121 XZZ= 0.0000 YZZ= 0.0000 YYZ= 9.6707 XYZ= 7.8888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5097 YYYY= -305.1640 ZZZZ= -49.7056 XXXY= -24.6569 XXXZ= 0.0000 YYYX= -41.4340 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.7316 XXZZ= -21.1533 YYZZ= -71.6621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6256 N-N= 1.316330059024D+02 E-N=-7.069972111844D+02 KE= 1.897328346657D+02 Symmetry A KE= 9.634273534657D+01 Symmetry B KE= 9.339009931910D+01 B after Tr= 0.009515 -0.003933 -0.001052 Rot= 1.000000 -0.000373 0.000137 -0.000001 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 N,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,6,B7,5,A6,1,D5,0 H,5,B8,1,A7,2,D6,0 H,5,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.47050575 B2=1.01648367 B3=1.01528438 B4=1.52410493 B5=1.47050575 B6=1.01528438 B7=1.01648367 B8=1.09263415 B9=1.10014968 B10=1.10014968 B11=1.09263415 A1=109.98768934 A2=109.93647069 A3=110.57201869 A4=110.57201869 A5=109.93647069 A6=109.98768934 A7=109.05551249 A8=108.91113995 A9=112.92836177 A10=108.28593577 D1=-116.28031201 D2=-69.1028883 D3=178.84797895 D4=174.61679968 D5=-69.1028883 D6=-62.19205666 D7=54.20652704 D8=53.21612931 D9=171.47170023 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C2H8N2\CESCHWARZ\02-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) G eom=Connectivity\\C2H8N2 342 ethylene diamine in MeOH\\0,1\C,-0.013076 3328,0.0060086095,0.0022911876\N,-0.0031041678,0.0016483743,1.47275666 07\H,0.9544569089,0.0082165326,1.8137444699\H,-0.4165343114,-0.8584961 857,1.819209015\C,0.4816551186,1.344652743,-0.5326560113\N,0.497654615 3,1.3394368464,-2.0030654692\H,0.7428826381,2.2615999904,-2.3498805988 \H,1.2230380614,0.712342408,-2.3404235337\H,-0.1963079498,2.134302666, -0.1999873137\H,1.4669781498,1.5617226286,-0.0940804649\H,0.5971426963 ,-0.7993609888,-0.4328431221\H,-1.0401120434,-0.1549833063,-0.33405482 09\\Version=EM64L-G09RevD.01\State=1-A\HF=-190.5973505\RMSD=4.015e-09\ RMSF=6.043e-06\Dipole=0.9664297,-0.3563368,0.0020844\Quadrupole=0.1382 2,2.3489209,-2.4871409,0.9518192,-1.0944824,-2.9816628\PG=C02 [X(C2H8N 2)]\\@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 4 minutes 35.8 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 14:59:29 2019. 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=2,72=3,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=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-13362/402048/Gau-2690.chk" ----------------------------------- C2H8N2 342 ethylene diamine in MeOH ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0131482064,0.0058103586,0.0017235001 N,0,-0.0031760413,0.0014501234,1.4721889733 H,0,0.9543850354,0.0080182817,1.8131767825 H,0,-0.4166061849,-0.8586944366,1.8186413275 C,0,0.481583245,1.3444544922,-0.5332236987 N,0,0.4975827417,1.3392385956,-2.0036331566 H,0,0.7428107646,2.2614017395,-2.3504482862 H,0,1.2229661879,0.7121441571,-2.3409912211 H,0,-0.1963798233,2.1341044152,-0.2005550012 H,0,1.4669062762,1.5615243777,-0.0946481524 H,0,0.5970708227,-0.7995592397,-0.4334108096 H,0,-1.040183917,-0.1551815572,-0.3346225083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4705 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5241 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0165 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0153 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4705 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0153 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0165 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.572 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.9284 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 108.2859 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 108.9111 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 109.0555 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.9628 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9877 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.9365 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 105.9385 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 110.572 calculate D2E/DX2 analytically ! ! A11 A(1,5,9) 109.0555 calculate D2E/DX2 analytically ! ! A12 A(1,5,10) 108.9111 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 108.2859 calculate D2E/DX2 analytically ! ! A14 A(6,5,10) 112.9284 calculate D2E/DX2 analytically ! ! A15 A(9,5,10) 106.9628 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 109.9365 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 109.9877 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 105.9385 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -69.1029 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 174.6168 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 53.2161 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,4) -63.0642 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 171.4717 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,4) 55.1914 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 178.848 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,9) -62.1921 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,10) 54.2065 calculate D2E/DX2 analytically ! ! D10 D(11,1,5,6) 54.2065 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,9) 173.1665 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,10) -70.4349 calculate D2E/DX2 analytically ! ! D13 D(12,1,5,6) -62.1921 calculate D2E/DX2 analytically ! ! D14 D(12,1,5,9) 56.7679 calculate D2E/DX2 analytically ! ! D15 D(12,1,5,10) 173.1665 calculate D2E/DX2 analytically ! ! D16 D(1,5,6,7) 174.6168 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,8) -69.1029 calculate D2E/DX2 analytically ! ! D18 D(9,5,6,7) 55.1914 calculate D2E/DX2 analytically ! ! D19 D(9,5,6,8) 171.4717 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,7) -63.0642 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,8) 53.2161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013148 0.005810 0.001724 2 7 0 -0.003176 0.001450 1.472189 3 1 0 0.954385 0.008018 1.813177 4 1 0 -0.416606 -0.858694 1.818641 5 6 0 0.481583 1.344454 -0.533224 6 7 0 0.497583 1.339239 -2.003633 7 1 0 0.742811 2.261402 -2.350448 8 1 0 1.222966 0.712144 -2.340991 9 1 0 -0.196380 2.134104 -0.200555 10 1 0 1.466906 1.561524 -0.094648 11 1 0 0.597071 -0.799559 -0.433411 12 1 0 -1.040184 -0.155182 -0.334623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470506 0.000000 3 H 2.053652 1.016484 0.000000 4 H 2.052154 1.015284 1.621986 0.000000 5 C 1.524105 2.461774 2.741386 3.345427 0.000000 6 N 2.461774 3.757895 4.068028 4.502936 1.470506 7 H 3.345427 4.502936 4.739016 5.334844 2.052154 8 H 2.741386 4.068028 4.221971 4.739016 2.053652 9 H 2.145723 2.717281 3.146366 3.616974 1.092634 10 H 2.149441 2.655175 2.513137 3.614658 1.100150 11 H 1.100150 2.152492 2.413920 2.470380 2.149441 12 H 1.092634 2.089135 2.935640 2.349537 2.145723 6 7 8 9 10 6 N 0.000000 7 H 1.015284 0.000000 8 H 1.016484 1.621986 0.000000 9 H 2.089135 2.349537 2.935640 0.000000 10 H 2.152492 2.470380 2.413920 1.762267 0.000000 11 H 2.655175 3.614658 2.513137 3.047978 2.538915 12 H 2.717281 3.616974 3.146366 2.443524 3.047978 11 12 11 H 0.000000 12 H 1.762267 0.000000 Stoichiometry C2H8N2 Framework group C2[X(C2H8N2)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426159 0.631754 -0.051379 2 7 0 0.426159 1.829982 -0.037539 3 1 0 0.897754 1.910576 0.859312 4 1 0 -0.146738 2.663383 -0.127175 5 6 0 0.426159 -0.631754 -0.051379 6 7 0 -0.426159 -1.829982 -0.037539 7 1 0 0.146738 -2.663383 -0.127175 8 1 0 -0.897754 -1.910576 0.859312 9 1 0 1.032656 -0.652934 -0.959983 10 1 0 1.123123 -0.591706 0.798895 11 1 0 -1.123123 0.591706 0.798895 12 1 0 -1.032656 0.652934 -0.959983 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3716225 3.7878319 3.5491983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 82 symmetry adapted cartesian basis functions of B symmetry. There are 78 symmetry adapted basis functions of A symmetry. There are 78 symmetry adapted basis functions of B symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6330059024 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 4.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.426159 0.631754 -0.051379 2 N 2 1.8300 1.100 0.426159 1.829982 -0.037539 3 H 3 1.4430 1.100 0.897754 1.910576 0.859312 4 H 4 1.4430 1.100 -0.146738 2.663383 -0.127175 5 C 5 1.9255 1.100 0.426159 -0.631754 -0.051379 6 N 6 1.8300 1.100 -0.426159 -1.829982 -0.037539 7 H 7 1.4430 1.100 0.146738 -2.663383 -0.127175 8 H 8 1.4430 1.100 -0.897754 -1.910576 0.859312 9 H 9 1.4430 1.100 1.032656 -0.652934 -0.959983 10 H 10 1.4430 1.100 1.123123 -0.591706 0.798895 11 H 11 1.4430 1.100 -1.123123 0.591706 0.798895 12 H 12 1.4430 1.100 -1.032656 0.652934 -0.959983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 5.20D-05 NBF= 78 78 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 78 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/402048/Gau-2690.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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. Inv3: Mode=1 IEnd= 2940300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 857 603. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 5.32D-08 for 913 858. Iteration 2 A*A^-1 deviation from unit magnitude is 6.66D-15 for 38. Iteration 2 A*A^-1 deviation from orthogonality is 5.96D-15 for 764 203. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 394. Iteration 2 A^-1*A deviation from orthogonality is 5.30D-16 for 893 546. Error on total polarization charges = 0.01402 SCF Done: E(RB3LYP) = -190.597350535 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 156 NOA= 17 NOB= 17 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.32779075D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.13D-14 4.76D-09 XBig12= 2.86D+01 1.57D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.13D-14 4.76D-09 XBig12= 2.15D+00 4.32D-01. 21 vectors produced by pass 2 Test12= 1.13D-14 4.76D-09 XBig12= 7.17D-02 4.11D-02. 21 vectors produced by pass 3 Test12= 1.13D-14 4.76D-09 XBig12= 5.89D-04 4.85D-03. 21 vectors produced by pass 4 Test12= 1.13D-14 4.76D-09 XBig12= 2.18D-06 2.04D-04. 19 vectors produced by pass 5 Test12= 1.13D-14 4.76D-09 XBig12= 5.75D-09 1.18D-05. 9 vectors produced by pass 6 Test12= 1.13D-14 4.76D-09 XBig12= 9.27D-12 4.01D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 4.76D-09 XBig12= 1.93D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 136 with 21 vectors. Isotropic polarizability for W= 0.000000 56.74 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29758 -14.29758 -10.19034 -10.19011 -0.89642 Alpha occ. eigenvalues -- -0.87138 -0.70732 -0.60026 -0.50638 -0.48672 Alpha occ. eigenvalues -- -0.45438 -0.44415 -0.39957 -0.35853 -0.35717 Alpha occ. eigenvalues -- -0.25570 -0.25009 Alpha virt. eigenvalues -- 0.00473 0.01116 0.03094 0.03953 0.06639 Alpha virt. eigenvalues -- 0.07170 0.07698 0.09593 0.10968 0.11919 Alpha virt. eigenvalues -- 0.12077 0.15315 0.15659 0.17642 0.18044 Alpha virt. eigenvalues -- 0.18152 0.18811 0.20110 0.21134 0.22586 Alpha virt. eigenvalues -- 0.23331 0.25439 0.26497 0.27348 0.27387 Alpha virt. eigenvalues -- 0.28985 0.29788 0.40531 0.42852 0.46939 Alpha virt. eigenvalues -- 0.49814 0.50792 0.51553 0.56343 0.57933 Alpha virt. eigenvalues -- 0.60219 0.61689 0.63028 0.66399 0.67050 Alpha virt. eigenvalues -- 0.69584 0.71276 0.72457 0.73694 0.76243 Alpha virt. eigenvalues -- 0.76760 0.78520 0.79578 0.81721 0.82690 Alpha virt. eigenvalues -- 0.92889 0.96564 1.00971 1.02150 1.06441 Alpha virt. eigenvalues -- 1.09799 1.12626 1.14875 1.20125 1.23302 Alpha virt. eigenvalues -- 1.26485 1.27661 1.29740 1.33893 1.42230 Alpha virt. eigenvalues -- 1.45549 1.45938 1.52015 1.53839 1.65526 Alpha virt. eigenvalues -- 1.65876 1.69143 1.73126 1.74953 1.78660 Alpha virt. eigenvalues -- 1.85654 1.87693 1.95446 1.96762 1.99953 Alpha virt. eigenvalues -- 2.06433 2.09337 2.17932 2.22168 2.25507 Alpha virt. eigenvalues -- 2.30268 2.32901 2.35765 2.38156 2.40590 Alpha virt. eigenvalues -- 2.41407 2.50316 2.58390 2.61496 2.63664 Alpha virt. eigenvalues -- 2.67406 2.69139 2.71178 2.75188 2.77734 Alpha virt. eigenvalues -- 2.80230 2.87505 2.89197 3.02595 3.31223 Alpha virt. eigenvalues -- 3.35770 3.38432 3.43283 3.48737 3.49167 Alpha virt. eigenvalues -- 3.51951 3.52596 3.59950 3.60040 3.62961 Alpha virt. eigenvalues -- 3.70116 4.12979 4.13184 4.21099 4.25193 Alpha virt. eigenvalues -- 4.45481 4.77140 4.81143 4.85530 4.87355 Alpha virt. eigenvalues -- 4.98324 5.00298 5.07139 5.07646 5.08633 Alpha virt. eigenvalues -- 5.11979 5.22276 5.23979 5.27943 5.30664 Alpha virt. eigenvalues -- 23.91546 23.97497 35.59918 35.64431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923691 0.262795 -0.014744 -0.056352 0.260389 -0.054321 2 N 0.262795 6.685528 0.377462 0.397955 -0.054321 0.004052 3 H -0.014744 0.377462 0.461825 -0.038078 -0.019098 0.000239 4 H -0.056352 0.397955 -0.038078 0.445454 0.022317 -0.000809 5 C 0.260389 -0.054321 -0.019098 0.022317 4.923691 0.262795 6 N -0.054321 0.004052 0.000239 -0.000809 0.262795 6.685528 7 H 0.022317 -0.000809 -0.000009 0.000026 -0.056352 0.397955 8 H -0.019098 0.000239 0.000015 -0.000009 -0.014744 0.377462 9 H -0.050686 0.010979 -0.000859 -0.000430 0.441652 -0.050015 10 H -0.053147 -0.008407 0.005952 0.000310 0.434596 -0.061710 11 H 0.434596 -0.061710 -0.007689 -0.002491 -0.053147 -0.008407 12 H 0.441652 -0.050015 0.008504 -0.006821 -0.050686 0.010979 7 8 9 10 11 12 1 C 0.022317 -0.019098 -0.050686 -0.053147 0.434596 0.441652 2 N -0.000809 0.000239 0.010979 -0.008407 -0.061710 -0.050015 3 H -0.000009 0.000015 -0.000859 0.005952 -0.007689 0.008504 4 H 0.000026 -0.000009 -0.000430 0.000310 -0.002491 -0.006821 5 C -0.056352 -0.014744 0.441652 0.434596 -0.053147 -0.050686 6 N 0.397955 0.377462 -0.050015 -0.061710 -0.008407 0.010979 7 H 0.445454 -0.038078 -0.006821 -0.002491 0.000310 -0.000430 8 H -0.038078 0.461825 0.008504 -0.007689 0.005952 -0.000859 9 H -0.006821 0.008504 0.594100 -0.047698 0.008994 -0.010979 10 H -0.002491 -0.007689 -0.047698 0.645615 -0.006497 0.008994 11 H 0.000310 0.005952 0.008994 -0.006497 0.645615 -0.047698 12 H -0.000430 -0.000859 -0.010979 0.008994 -0.047698 0.594100 Mulliken charges: 1 1 C -0.097093 2 N -0.563748 3 H 0.226481 4 H 0.238928 5 C -0.097093 6 N -0.563748 7 H 0.238928 8 H 0.226481 9 H 0.103259 10 H 0.092172 11 H 0.092172 12 H 0.103259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098339 2 N -0.098339 5 C 0.098339 6 N -0.098339 APT charges: 1 1 C 0.429956 2 N -0.595518 3 H 0.163833 4 H 0.165159 5 C 0.429956 6 N -0.595518 7 H 0.165159 8 H 0.163833 9 H -0.045725 10 H -0.117705 11 H -0.117705 12 H -0.045725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.266526 2 N -0.266526 5 C 0.266526 6 N -0.266526 Electronic spatial extent (au): = 381.8801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6181 Tot= 2.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1855 YY= -23.3957 ZZ= -26.7245 XY= -4.6958 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7502 YY= 3.0396 ZZ= -0.2893 XY= -4.6958 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9910 XYY= 0.0000 XXY= 0.0000 XXZ= 4.2121 XZZ= 0.0000 YZZ= 0.0000 YYZ= 9.6707 XYZ= 7.8888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5097 YYYY= -305.1639 ZZZZ= -49.7056 XXXY= -24.6569 XXXZ= 0.0000 YYYX= -41.4340 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.7316 XXZZ= -21.1533 YYZZ= -71.6621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6256 N-N= 1.316330059024D+02 E-N=-7.069972161106D+02 KE= 1.897328362911D+02 Symmetry A KE= 9.634273621486D+01 Symmetry B KE= 9.339010007623D+01 Exact polarizability: 57.627 2.966 59.738 0.000 0.000 52.862 Approx polarizability: 60.089 1.604 58.996 0.000 0.000 57.400 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -0.0010 -0.0009 0.0008 9.2346 16.7928 45.6722 Low frequencies --- 140.6716 228.6060 236.2845 Diagonal vibrational polarizability: 26.6397850 27.2312706 38.5522385 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 140.6713 228.6060 236.2806 Red. masses -- 2.4945 1.0383 1.1999 Frc consts -- 0.0291 0.0320 0.0395 IR Inten -- 4.9124 50.7378 57.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 -0.01 -0.01 -0.02 0.05 -0.03 0.06 2 7 0.00 0.01 -0.17 -0.02 -0.01 -0.01 -0.02 0.02 0.02 3 1 0.21 0.13 -0.29 0.34 -0.30 -0.17 -0.34 0.32 0.16 4 1 -0.04 -0.01 -0.13 -0.07 0.02 0.50 -0.05 -0.05 -0.44 5 6 0.00 0.00 0.18 0.01 0.01 -0.02 0.05 -0.03 -0.06 6 7 0.00 -0.01 -0.17 0.02 0.01 -0.01 -0.02 0.02 -0.02 7 1 0.04 0.01 -0.13 0.07 -0.02 0.50 -0.05 -0.05 0.44 8 1 -0.21 -0.13 -0.29 -0.34 0.30 -0.17 -0.34 0.32 -0.16 9 1 0.16 0.14 0.29 0.03 0.01 -0.01 -0.03 -0.03 -0.11 10 1 -0.16 -0.13 0.32 -0.01 0.04 0.00 0.12 -0.08 -0.11 11 1 0.16 0.13 0.32 0.01 -0.04 0.00 0.12 -0.08 0.11 12 1 -0.16 -0.14 0.29 -0.03 -0.01 -0.01 -0.03 -0.03 0.11 4 5 6 B A A Frequencies -- 299.2973 473.4139 802.2412 Red. masses -- 2.3988 4.3503 1.0942 Frc consts -- 0.1266 0.5744 0.4149 IR Inten -- 41.4770 6.8921 16.4059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.09 0.03 0.11 0.14 -0.02 0.00 -0.01 -0.06 2 7 0.13 -0.10 0.01 0.02 0.32 0.01 0.02 0.00 0.00 3 1 -0.11 -0.02 0.13 0.09 0.31 -0.03 -0.19 -0.07 0.13 4 1 0.39 0.03 -0.36 -0.23 0.18 0.24 -0.06 -0.03 0.08 5 6 -0.15 0.09 -0.03 -0.11 -0.14 -0.02 0.00 0.01 -0.06 6 7 0.13 -0.10 -0.01 -0.02 -0.32 0.01 -0.02 0.00 0.00 7 1 0.39 0.03 0.36 0.23 -0.18 0.24 0.06 0.03 0.08 8 1 -0.11 -0.02 -0.13 -0.09 -0.31 -0.03 0.19 0.07 0.13 9 1 -0.18 0.21 -0.05 -0.10 -0.24 -0.01 0.38 -0.14 0.21 10 1 -0.11 0.19 -0.07 -0.10 -0.20 -0.03 -0.37 0.13 0.24 11 1 -0.11 0.19 0.07 0.10 0.20 -0.03 0.37 -0.13 0.24 12 1 -0.18 0.21 0.05 0.10 0.24 -0.01 -0.38 0.14 0.21 7 8 9 B A A Frequencies -- 865.3943 883.5257 953.3751 Red. masses -- 1.2669 1.3325 2.0315 Frc consts -- 0.5590 0.6128 1.0879 IR Inten -- 296.0076 75.2016 18.2799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.07 -0.06 0.02 0.18 -0.03 -0.02 2 7 0.07 0.03 -0.04 0.05 -0.01 -0.04 -0.06 -0.07 0.04 3 1 -0.42 -0.12 0.25 -0.31 0.00 0.16 0.31 0.25 -0.20 4 1 -0.23 -0.11 0.30 -0.38 -0.25 0.27 -0.20 -0.20 -0.17 5 6 -0.03 -0.02 0.03 -0.07 0.06 0.02 -0.18 0.03 -0.02 6 7 0.07 0.03 0.04 -0.05 0.01 -0.04 0.06 0.07 0.04 7 1 -0.23 -0.11 -0.30 0.38 0.25 0.27 0.20 0.20 -0.17 8 1 -0.42 -0.12 -0.25 0.31 0.00 0.16 -0.31 -0.25 -0.20 9 1 -0.17 -0.07 -0.07 -0.18 0.18 -0.05 -0.11 -0.23 0.03 10 1 0.13 0.13 -0.10 0.03 -0.12 -0.05 -0.19 0.22 -0.01 11 1 0.13 0.13 0.10 -0.03 0.12 -0.05 0.19 -0.22 -0.01 12 1 -0.17 -0.07 0.07 0.18 -0.18 -0.05 0.11 0.23 0.03 10 11 12 B B A Frequencies -- 1037.6504 1061.8741 1084.2777 Red. masses -- 2.1541 1.5779 2.5740 Frc consts -- 1.3665 1.0483 1.7830 IR Inten -- 41.9017 19.3943 2.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.12 -0.08 -0.05 -0.09 -0.05 0.04 0.21 0.01 2 7 -0.10 -0.08 0.01 0.02 0.10 0.02 -0.09 -0.10 -0.02 3 1 -0.17 -0.37 0.07 0.07 -0.12 0.01 -0.24 -0.23 0.07 4 1 0.21 0.11 -0.05 0.39 0.33 -0.11 -0.06 -0.07 0.07 5 6 0.10 0.12 0.08 -0.05 -0.09 0.05 -0.04 -0.21 0.01 6 7 -0.10 -0.08 -0.01 0.02 0.10 -0.02 0.09 0.10 -0.02 7 1 0.21 0.11 0.05 0.39 0.33 0.11 0.06 0.07 0.07 8 1 -0.17 -0.37 -0.07 0.07 -0.12 -0.01 0.24 0.23 0.07 9 1 -0.19 -0.14 -0.11 -0.20 -0.32 -0.05 0.01 -0.22 0.04 10 1 0.36 0.10 -0.14 0.10 -0.16 -0.07 -0.02 -0.51 0.02 11 1 0.36 0.10 0.14 0.10 -0.16 0.07 0.02 0.51 0.02 12 1 -0.19 -0.14 0.11 -0.20 -0.32 0.05 -0.01 0.22 0.04 13 14 15 A B B Frequencies -- 1183.2950 1236.3206 1327.4549 Red. masses -- 1.3228 1.4835 1.0609 Frc consts -- 1.0913 1.3360 1.1015 IR Inten -- 9.4580 4.4660 4.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.03 0.01 0.05 0.12 0.00 0.01 -0.03 2 7 -0.04 0.02 0.02 0.00 0.00 -0.06 0.00 0.00 -0.03 3 1 -0.02 -0.22 0.02 -0.26 -0.24 0.11 -0.09 -0.07 0.03 4 1 0.24 0.19 -0.08 0.17 0.15 0.10 0.04 0.04 0.03 5 6 -0.10 0.03 -0.03 0.01 0.05 -0.12 0.00 0.01 0.03 6 7 0.04 -0.02 0.02 0.00 0.00 0.06 0.00 0.00 0.03 7 1 -0.24 -0.19 -0.08 0.17 0.15 -0.10 0.04 0.04 -0.03 8 1 0.02 0.22 0.02 -0.26 -0.24 -0.11 -0.09 -0.07 -0.03 9 1 -0.01 0.52 0.02 0.30 -0.29 0.07 -0.06 0.43 -0.02 10 1 -0.19 -0.17 0.05 -0.23 -0.20 0.08 0.03 -0.54 0.02 11 1 0.19 0.17 0.05 -0.23 -0.20 -0.08 0.03 -0.54 -0.02 12 1 0.01 -0.52 0.02 0.30 -0.29 -0.07 -0.06 0.43 0.02 16 17 18 A B A Frequencies -- 1334.8043 1389.2365 1438.3401 Red. masses -- 1.2683 1.3240 1.5153 Frc consts -- 1.3314 1.5055 1.8470 IR Inten -- 1.3438 15.7537 0.4253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 -0.04 0.09 -0.03 0.03 -0.14 0.02 2 7 0.02 -0.01 0.06 0.04 -0.02 0.02 -0.03 0.02 -0.01 3 1 0.23 0.24 -0.08 0.11 0.21 -0.04 -0.06 -0.18 0.02 4 1 -0.19 -0.18 -0.07 -0.19 -0.18 0.00 0.15 0.13 -0.05 5 6 0.06 0.03 -0.06 -0.04 0.09 0.03 -0.03 0.14 0.02 6 7 -0.02 0.01 0.06 0.04 -0.02 -0.02 0.03 -0.02 -0.01 7 1 0.19 0.18 -0.07 -0.19 -0.18 0.00 -0.15 -0.13 -0.05 8 1 -0.23 -0.24 -0.08 0.11 0.21 0.04 0.06 0.18 0.02 9 1 0.18 0.15 0.01 -0.10 -0.44 0.00 -0.02 -0.48 0.04 10 1 -0.06 -0.49 0.04 0.04 -0.39 -0.02 0.05 -0.40 -0.03 11 1 0.06 0.49 0.04 0.04 -0.39 0.02 -0.05 0.40 -0.03 12 1 -0.18 -0.15 0.01 -0.10 -0.44 0.00 0.02 0.48 0.04 19 20 21 A B B Frequencies -- 1497.5332 1517.4041 1644.2238 Red. masses -- 1.0782 1.0917 1.0867 Frc consts -- 1.4246 1.4811 1.7309 IR Inten -- 0.5127 4.6733 56.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.06 0.00 0.01 0.01 0.00 -0.01 2 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 3 1 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.10 0.49 0.00 4 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.26 0.21 0.36 5 6 -0.06 0.00 0.00 0.06 0.00 -0.01 0.01 0.00 0.01 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 7 1 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.26 0.21 -0.36 8 1 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.10 0.49 0.00 9 1 0.41 0.06 0.29 -0.40 -0.03 -0.29 -0.03 -0.01 -0.01 10 1 0.37 0.03 -0.32 -0.38 0.02 0.33 0.02 0.02 0.00 11 1 -0.37 -0.03 -0.32 -0.38 0.02 -0.33 0.02 0.02 0.00 12 1 -0.41 -0.06 0.29 -0.40 -0.03 0.29 -0.03 -0.01 0.01 22 23 24 A B A Frequencies -- 1648.8573 2950.2119 2956.1285 Red. masses -- 1.0868 1.0749 1.0699 Frc consts -- 1.7409 5.5124 5.5085 IR Inten -- 42.4751 171.8866 58.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.04 0.00 0.04 0.04 0.00 -0.03 2 7 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 0.48 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.27 0.21 0.36 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.01 -0.01 -0.04 0.00 -0.04 -0.04 0.00 -0.03 6 7 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.21 0.36 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.10 -0.48 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.03 0.01 0.01 0.02 0.00 -0.05 0.07 0.00 -0.14 10 1 -0.01 -0.05 -0.02 0.44 0.01 0.55 0.42 0.01 0.54 11 1 0.01 0.05 -0.02 0.44 0.01 -0.55 -0.42 -0.01 0.54 12 1 -0.03 -0.01 0.01 0.02 0.00 0.05 -0.07 0.00 -0.14 25 26 27 B A B Frequencies -- 3050.1319 3064.4576 3483.7789 Red. masses -- 1.0845 1.0939 1.0509 Frc consts -- 5.9446 6.0525 7.5148 IR Inten -- 38.5714 78.7820 0.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.02 0.00 0.06 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 3 1 0.00 0.00 0.01 0.01 0.00 0.01 0.28 0.03 0.48 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.35 -0.06 5 6 0.03 0.00 -0.05 -0.02 0.00 0.06 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.35 0.06 8 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.28 0.03 -0.48 9 1 -0.38 0.01 0.59 0.38 -0.02 -0.58 0.00 0.00 -0.01 10 1 0.03 0.00 0.02 -0.10 0.00 -0.10 0.00 0.00 -0.01 11 1 0.03 0.00 -0.02 0.10 0.00 -0.10 0.00 0.00 0.01 12 1 -0.38 0.01 -0.59 -0.38 0.02 -0.58 0.00 0.00 0.01 28 29 30 A A B Frequencies -- 3484.2930 3554.3876 3554.8448 Red. masses -- 1.0509 1.0917 1.0918 Frc consts -- 7.5170 8.1258 8.1288 IR Inten -- 0.0575 3.0578 6.1243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.03 -0.03 0.04 -0.03 0.03 0.04 -0.03 0.03 3 1 0.28 0.03 0.48 -0.20 -0.04 -0.38 -0.20 -0.04 -0.38 4 1 -0.24 0.35 -0.06 -0.31 0.46 -0.05 -0.31 0.46 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.03 -0.03 -0.04 0.03 0.03 0.04 -0.03 -0.03 7 1 0.24 -0.35 -0.06 0.31 -0.46 -0.05 -0.31 0.46 0.05 8 1 -0.28 -0.03 0.48 0.20 0.04 -0.38 -0.20 -0.04 0.38 9 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 65.934754 476.457579 508.492641 X 0.134760 0.990878 0.000000 Y 0.990878 -0.134760 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.31363 0.18179 0.17033 Rotational constants (GHZ): 27.37162 3.78783 3.54920 Zero-point vibrational energy 289390.5 (Joules/Mol) 69.16599 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.39 328.91 339.95 430.62 681.14 (Kelvin) 1154.24 1245.11 1271.19 1371.69 1492.95 1527.80 1560.03 1702.50 1778.79 1909.91 1920.48 1998.80 2069.45 2154.61 2183.20 2365.67 2372.33 4244.69 4253.20 4388.45 4409.07 5012.37 5013.11 5113.96 5114.62 Zero-point correction= 0.110223 (Hartree/Particle) Thermal correction to Energy= 0.115813 Thermal correction to Enthalpy= 0.116758 Thermal correction to Gibbs Free Energy= 0.083112 Sum of electronic and zero-point Energies= -190.487128 Sum of electronic and thermal Energies= -190.481537 Sum of electronic and thermal Enthalpies= -190.480593 Sum of electronic and thermal Free Energies= -190.514239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.674 18.641 70.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.199 Rotational 0.889 2.981 22.906 Vibrational 70.897 12.679 9.709 Vibration 1 0.615 1.913 2.795 Vibration 2 0.651 1.797 1.890 Vibration 3 0.655 1.785 1.831 Vibration 4 0.692 1.675 1.421 Vibration 5 0.830 1.309 0.728 Q Log10(Q) Ln(Q) Total Bot 0.590644D-38 -38.228674 -88.024775 Total V=0 0.295315D+13 12.470285 28.713893 Vib (Bot) 0.142682D-49 -49.845630 -114.773805 Vib (Bot) 1 0.144520D+01 0.159929 0.368251 Vib (Bot) 2 0.862087D+00 -0.064449 -0.148399 Vib (Bot) 3 0.831262D+00 -0.080262 -0.184811 Vib (Bot) 4 0.635662D+00 -0.196774 -0.453088 Vib (Bot) 5 0.355267D+00 -0.449445 -1.034885 Vib (V=0) 0.713394D+01 0.853329 1.964863 Vib (V=0) 1 0.202925D+01 0.307336 0.707668 Vib (V=0) 2 0.149659D+01 0.175103 0.403190 Vib (V=0) 3 0.147005D+01 0.167332 0.385296 Vib (V=0) 4 0.130874D+01 0.116855 0.269068 Vib (V=0) 5 0.111336D+01 0.046637 0.107386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182990D+08 7.262428 16.722359 Rotational 0.226218D+05 4.354528 10.026671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003398 -0.000001590 0.000018510 2 7 -0.000006353 0.000007184 -0.000011990 3 1 0.000002620 -0.000000237 0.000000285 4 1 0.000001598 -0.000001532 0.000004561 5 6 0.000003687 -0.000001023 -0.000018495 6 7 -0.000009542 -0.000001323 0.000011956 7 1 0.000002227 0.000000122 -0.000004553 8 1 0.000002148 -0.000001521 -0.000000275 9 1 0.000000641 0.000001340 -0.000002765 10 1 -0.000000242 -0.000000581 0.000004723 11 1 0.000000211 0.000000592 -0.000004723 12 1 -0.000000393 -0.000001432 0.000002765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018510 RMS 0.000006045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009687 RMS 0.000002848 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 --- 0.00208 0.00215 0.00309 0.03229 0.03239 Eigenvalues --- 0.04387 0.04502 0.04509 0.05255 0.07911 Eigenvalues --- 0.08194 0.11006 0.13328 0.14646 0.14795 Eigenvalues --- 0.15878 0.17020 0.19241 0.24462 0.28269 Eigenvalues --- 0.30447 0.30914 0.32272 0.33204 0.34215 Eigenvalues --- 0.36462 0.44104 0.44116 0.44525 0.44599 Angle between quadratic step and forces= 69.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.73D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77885 -0.00001 0.00000 -0.00004 -0.00004 2.77881 R2 2.88014 0.00000 0.00000 0.00002 0.00002 2.88016 R3 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 R4 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R5 1.92088 0.00000 0.00000 0.00001 0.00001 1.92088 R6 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 R7 2.77885 -0.00001 0.00000 -0.00004 -0.00004 2.77881 R8 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R9 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 R10 1.91861 0.00000 0.00000 0.00001 0.00001 1.91862 R11 1.92088 0.00000 0.00000 0.00001 0.00001 1.92088 A1 1.92985 0.00000 0.00000 0.00001 0.00001 1.92985 A2 1.97097 0.00000 0.00000 0.00005 0.00005 1.97102 A3 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A4 1.90086 0.00000 0.00000 -0.00005 -0.00005 1.90081 A5 1.90338 0.00000 0.00000 0.00002 0.00002 1.90340 A6 1.86685 0.00000 0.00000 -0.00002 -0.00002 1.86683 A7 1.91965 0.00000 0.00000 -0.00001 -0.00001 1.91964 A8 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A9 1.84898 0.00000 0.00000 -0.00003 -0.00003 1.84895 A10 1.92985 0.00000 0.00000 0.00001 0.00001 1.92985 A11 1.90338 0.00000 0.00000 0.00002 0.00002 1.90340 A12 1.90086 0.00000 0.00000 -0.00005 -0.00005 1.90081 A13 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A14 1.97097 0.00000 0.00000 0.00005 0.00005 1.97102 A15 1.86685 0.00000 0.00000 -0.00002 -0.00002 1.86683 A16 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A17 1.91965 0.00000 0.00000 -0.00001 -0.00001 1.91964 A18 1.84898 0.00000 0.00000 -0.00003 -0.00003 1.84895 D1 -1.20607 0.00000 0.00000 0.00003 0.00003 -1.20604 D2 3.04764 0.00000 0.00000 0.00006 0.00006 3.04770 D3 0.92880 0.00000 0.00000 0.00001 0.00001 0.92881 D4 -1.10068 0.00000 0.00000 0.00004 0.00004 -1.10064 D5 2.99275 0.00000 0.00000 0.00001 0.00001 2.99276 D6 0.96327 0.00000 0.00000 0.00004 0.00004 0.96331 D7 3.12149 0.00000 0.00000 -0.00013 -0.00013 3.12136 D8 -1.08546 0.00000 0.00000 -0.00012 -0.00012 -1.08558 D9 0.94608 0.00000 0.00000 -0.00017 -0.00017 0.94591 D10 0.94608 0.00000 0.00000 -0.00017 -0.00017 0.94591 D11 3.02233 0.00000 0.00000 -0.00016 -0.00016 3.02216 D12 -1.22932 0.00000 0.00000 -0.00021 -0.00021 -1.22953 D13 -1.08546 0.00000 0.00000 -0.00012 -0.00012 -1.08558 D14 0.99079 0.00000 0.00000 -0.00012 -0.00012 0.99067 D15 3.02233 0.00000 0.00000 -0.00016 -0.00016 3.02216 D16 3.04764 0.00000 0.00000 0.00006 0.00006 3.04770 D17 -1.20607 0.00000 0.00000 0.00003 0.00003 -1.20604 D18 0.96327 0.00000 0.00000 0.00004 0.00004 0.96331 D19 2.99275 0.00000 0.00000 0.00001 0.00001 2.99276 D20 -1.10068 0.00000 0.00000 0.00004 0.00004 -1.10064 D21 0.92880 0.00000 0.00000 0.00001 0.00001 0.92881 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.724308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4705 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5241 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0165 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0153 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4705 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0926 -DE/DX = 0.0 ! ! R9 R(5,10) 1.1001 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0153 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.572 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.9284 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.2859 -DE/DX = 0.0 ! ! A4 A(5,1,11) 108.9111 -DE/DX = 0.0 ! ! A5 A(5,1,12) 109.0555 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.9628 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9877 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9365 -DE/DX = 0.0 ! ! A9 A(3,2,4) 105.9385 -DE/DX = 0.0 ! ! A10 A(1,5,6) 110.572 -DE/DX = 0.0 ! ! A11 A(1,5,9) 109.0555 -DE/DX = 0.0 ! ! A12 A(1,5,10) 108.9111 -DE/DX = 0.0 ! ! A13 A(6,5,9) 108.2859 -DE/DX = 0.0 ! ! A14 A(6,5,10) 112.9284 -DE/DX = 0.0 ! ! A15 A(9,5,10) 106.9628 -DE/DX = 0.0 ! ! A16 A(5,6,7) 109.9365 -DE/DX = 0.0 ! ! A17 A(5,6,8) 109.9877 -DE/DX = 0.0 ! ! A18 A(7,6,8) 105.9385 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -69.1029 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 174.6168 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 53.2161 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -63.0642 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 171.4717 -DE/DX = 0.0 ! ! D6 D(12,1,2,4) 55.1914 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 178.848 -DE/DX = 0.0 ! ! D8 D(2,1,5,9) -62.1921 -DE/DX = 0.0 ! ! D9 D(2,1,5,10) 54.2065 -DE/DX = 0.0 ! ! D10 D(11,1,5,6) 54.2065 -DE/DX = 0.0 ! ! D11 D(11,1,5,9) 173.1665 -DE/DX = 0.0 ! ! D12 D(11,1,5,10) -70.4349 -DE/DX = 0.0 ! ! D13 D(12,1,5,6) -62.1921 -DE/DX = 0.0 ! ! D14 D(12,1,5,9) 56.7679 -DE/DX = 0.0 ! ! D15 D(12,1,5,10) 173.1665 -DE/DX = 0.0 ! ! D16 D(1,5,6,7) 174.6168 -DE/DX = 0.0 ! ! D17 D(1,5,6,8) -69.1029 -DE/DX = 0.0 ! ! D18 D(9,5,6,7) 55.1914 -DE/DX = 0.0 ! ! D19 D(9,5,6,8) 171.4717 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) -63.0642 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) 53.2161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C2H8N2\CESCHWARZ\02-Aug -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H8N2 342 ethylene diamine in MeOH\\0,1\C,-0.0131482064 ,0.0058103586,0.0017235001\N,-0.0031760413,0.0014501234,1.4721889733\H ,0.9543850354,0.0080182817,1.8131767825\H,-0.4166061849,-0.8586944366, 1.8186413275\C,0.481583245,1.3444544922,-0.5332236987\N,0.4975827417,1 .3392385956,-2.0036331566\H,0.7428107646,2.2614017395,-2.3504482862\H, 1.2229661879,0.7121441571,-2.3409912211\H,-0.1963798233,2.1341044152,- 0.2005550012\H,1.4669062762,1.5615243777,-0.0946481524\H,0.5970708227, -0.7995592397,-0.4334108096\H,-1.040183917,-0.1551815572,-0.3346225083 \\Version=EM64L-G09RevD.01\State=1-A\HF=-190.5973505\RMSD=2.704e-09\RM SF=6.045e-06\ZeroPoint=0.110223\Thermal=0.1158134\Dipole=0.9664298,-0. 3563368,0.0020844\DipoleDeriv=0.3058706,-0.089468,0.0075118,-0.0776522 ,0.2787801,-0.0223464,-0.0608554,0.0186523,0.7052163,-0.3966633,0.0709 07,0.0809063,0.084686,-0.5230791,-0.0360026,0.1168746,-0.0296102,-0.86 68122,0.0223485,-0.0017,-0.0755608,0.0294007,0.2922901,0.0710162,0.001 3664,0.0513089,0.1768592,0.2686904,-0.0558547,-0.0638618,-0.1088222,0. 0626628,0.1158215,-0.0453756,0.0434114,0.1641246,0.3768355,0.0057277,- 0.0214757,-0.006028,0.2076233,-0.0114476,0.0571591,-0.0245996,0.705408 1,-0.5260405,-0.0680773,-0.0835231,-0.0817816,-0.3928657,0.0241628,-0. 1067131,0.0524272,-0.8676484,0.2624704,-0.1151177,0.1242991,-0.0623997 ,0.0682429,0.0465393,0.0631569,0.0032611,0.1647645,0.1219164,0.1466597 ,0.1031625,0.1155923,0.1922713,0.0053833,0.0318987,0.0404504,0.17731,- 0.027739,0.1320608,0.0557531,0.0897541,-0.1008086,-0.0632634,0.0470522 ,-0.0357547,-0.0086268,-0.2017696,-0.0886665,-0.1751851,-0.0546326,0.0 199385,-0.0024863,-0.1304013,-0.0217978,-0.1712825,-0.0384006,0.138321 2,0.1319495,0.1042769,-0.1445576,-0.1152588,0.0853963,-0.100746,-0.170 1553,-0.1675189,-0.0747923,-0.0839758,-0.0323936,0.039502,-0.012118,-0 .0595589,0.0029971,-0.0091575\Polar=53.1816435,0.8678449,55.2151909,-0 .0263687,-0.0190527,61.8305415\PG=C02 [X(C2H8N2)]\NImag=0\\0.59895576, -0.00934249,0.50991109,0.01974894,0.02561616,0.47156879,-0.09050712,-0 .01673474,-0.01412000,0.56127455,-0.01653750,-0.07532047,0.01731122,0. 16747757,0.41098623,0.01126335,-0.02021212,-0.19788884,0.07786540,-0.1 3593718,0.44145135,0.00003277,0.00252324,0.00397347,-0.38208669,-0.026 20123,-0.12250843,0.39503383,0.00055491,-0.00210417,-0.00490679,0.0155 4309,-0.02889381,0.02612512,0.01893154,0.03230407,-0.04033702,-0.00085 591,-0.01659941,-0.09793991,0.01254968,-0.08463589,0.12337984,-0.01099 086,0.10066315,0.00001676,0.00299186,0.00116997,-0.09815189,-0.1223704 3,0.03162581,-0.01732825,-0.03458394,0.01379422,0.11421470,0.00389164, -0.00103814,-0.00763823,-0.16275885,-0.31380333,0.12685176,0.00474370, -0.00266630,-0.00070172,0.15378310,0.31482479,0.01710297,0.03568657,-0 .01601702,0.03301615,0.09794153,-0.08533620,-0.00522197,-0.01227281,0. 00450504,-0.04409073,-0.11976277,0.10135236,-0.09308391,-0.03521250,0. 01016046,0.00017525,0.00102386,-0.00059287,0.00086164,0.00195534,-0.00 133070,0.00004032,0.00055374,-0.00146309,0.57064252,-0.03381170,-0.173 81269,0.02142307,0.00073062,0.00393738,0.00241484,0.00046268,0.0008592 4,-0.00048723,0.00019641,0.00098478,-0.00344161,-0.04262065,0.53830057 ,0.00616256,0.02289413,-0.07631162,0.01506997,0.03267048,-0.02342289,0 .00012286,0.00071852,0.00064940,-0.00088318,0.00148431,-0.00603563,0.0 0204349,0.03205013,0.47149254,0.00084936,0.00187470,0.00983564,0.00000 606,-0.00195837,0.00164528,-0.00001658,-0.00055990,0.00058360,0.000534 59,-0.00032084,0.00046189,-0.06768057,0.01027383,0.02245832,0.33366339 ,0.00144465,0.00326874,0.03460190,-0.00357048,-0.00644340,0.00430067,- 0.00008772,-0.00020207,0.00001949,0.00021769,-0.00028946,0.00236676,0. 00996964,-0.09815577,0.00389957,-0.10053380,0.63956951,0.00210876,0.00 142172,-0.02342836,0.00155167,0.00433866,-0.00163631,0.00017763,-0.000 09425,0.00020357,-0.00061583,0.00004096,-0.00082639,-0.02120809,-0.008 16303,-0.19788009,-0.14774323,-0.05351102,0.44047923,0.00006588,0.0006 0195,0.00165769,0.00023185,-0.00067534,0.00049998,0.00002469,-0.000017 49,0.00016300,0.00014184,-0.00006307,0.00017955,-0.00384333,-0.0007652 1,-0.00580119,-0.04860824,-0.10455910,0.05857921,0.04722168,0.00022511 ,0.00095295,0.00054676,-0.00012647,0.00000930,-0.00037028,0.00001452,- 0.00004604,0.00003207,0.00001745,0.00008882,0.00000686,-0.00147815,0.0 0285185,-0.00508252,-0.06427884,-0.36341713,0.11716545,0.07528496,0.38 181935,-0.00109847,-0.00357516,-0.00602936,0.00118931,0.00209638,-0.00 082242,-0.00000992,0.00002980,0.00007746,-0.00012880,0.00012038,-0.000 73994,0.01020599,0.03821841,-0.01604691,0.03869743,0.09592458,-0.08526 604,-0.04452100,-0.11982670,0.10135081,-0.00033741,0.00056036,0.000368 46,0.00022742,-0.00027857,-0.00019582,-0.00000890,0.00002667,0.0000060 9,-0.00000336,-0.00005115,0.00002665,-0.00247878,-0.00218790,-0.006151 06,-0.22870803,0.19646903,0.10932235,0.00364223,-0.01011685,-0.0039843 0,0.22423771,-0.00093890,0.00205339,0.00062076,0.00019462,-0.00044307, 0.00004527,-0.00002807,-0.00001076,-0.00004039,-0.00001889,-0.00001750 ,0.00001629,-0.00026625,0.00027712,-0.00117749,0.15470790,-0.18315960, -0.05893216,0.02928103,-0.02358590,-0.01257474,-0.18249819,0.20406407, 0.00069345,-0.00123430,0.00065430,-0.00043144,0.00039353,0.00020057,-0 .00003035,-0.00002683,-0.00012952,-0.00010345,0.00013015,0.00007696,0. 03018027,-0.02686883,-0.01646915,0.08188018,-0.05315040,-0.08374876,-0 .01099223,0.00842204,0.00445415,-0.10025776,0.07089734,0.09969927,0.00 682259,-0.00966994,-0.00299181,0.00017823,0.00042087,-0.00093931,-0.00 009092,-0.00007270,0.00017360,-0.00002393,0.00002034,-0.00023024,-0.15 407632,0.11818260,0.04572699,0.00128701,-0.00089440,0.00201738,0.00007 400,-0.00006807,0.00047542,0.00149153,-0.00092585,-0.00014101,0.161459 55,0.01863004,-0.02523103,-0.00860543,0.00001048,0.00255763,-0.0004702 6,-0.00005097,-0.00004154,-0.00008700,-0.00035727,0.00038949,-0.000011 05,0.11560437,-0.17999712,-0.05352255,-0.00133223,0.00191614,0.0000148 1,-0.00010973,0.00062081,-0.00045668,-0.00054897,0.00124969,0.00083346 ,-0.12602649,0.19654242,-0.00731014,0.00789976,0.00298333,-0.00032139, -0.00001455,0.00105116,0.00000693,0.00011236,0.00004997,0.00006359,-0. 00018013,0.00009843,0.04097625,-0.04806338,-0.06729526,0.02296709,-0.0 2792546,-0.01844966,0.00023490,-0.00000964,0.00149426,0.00048602,0.000 21088,-0.00693365,-0.05141381,0.05834922,0.08295035,-0.01229631,-0.002 36127,-0.00442721,0.00100592,0.00059303,0.00021081,-0.00004080,-0.0006 5984,0.00084485,0.00036570,0.00013468,0.00025403,-0.24539494,-0.038794 89,-0.07282887,0.00720515,0.00038433,-0.00356551,0.00067044,0.00052564 ,-0.00066458,0.00192608,-0.00002107,-0.00040762,-0.01925884,-0.0035431 3,-0.00663680,0.26399429,-0.03061216,-0.00764862,-0.00916332,0.0008220 7,0.00145385,-0.00133647,0.00039698,-0.00020358,0.00068125,0.00031632, 0.00016970,-0.00020962,-0.03793536,-0.06204548,-0.01561415,0.00077943, 0.00318418,-0.00043736,0.00082551,0.00018251,0.00019571,-0.00080580,-0 .00004059,-0.00050788,0.02116171,0.00506309,0.00823124,0.04655890,0.06 305907,0.00977822,0.00250492,0.00353940,0.00051350,-0.00039487,0.00145 554,-0.00036707,0.00000044,0.00007149,0.00010361,-0.00014217,0.0002121 9,-0.07382072,-0.01661021,-0.07521150,-0.03036844,-0.00634207,-0.03195 279,0.00033651,-0.00074713,0.00121885,0.00003183,0.00107956,0.00207588 ,0.00693851,0.00204624,0.00452926,0.08643077,0.01661950,0.09456188,-0. 13058099,0.09728653,0.04491368,0.00485411,-0.00178260,0.00257041,0.001 50308,-0.00130173,-0.00002001,-0.00020194,-0.00019495,0.00062743,0.005 97608,-0.00927459,-0.00255887,0.00050230,0.00022294,-0.00103189,0.0000 6231,-0.00004171,-0.00032981,0.00002009,0.00046931,-0.00020123,0.00076 287,-0.00219551,0.00087370,0.00108428,0.00071576,-0.00046328,0.1337506 5,0.09642183,-0.17736917,-0.05864647,-0.00223765,0.00541523,-0.0027081 4,-0.00051037,0.00038018,-0.00065050,-0.00049700,0.00105443,-0.0002842 3,0.01904027,-0.02589130,-0.00973058,-0.00000209,0.00196265,-0.0008804 4,-0.00022330,0.00047495,0.00000425,-0.00059179,-0.00026362,0.00106487 ,-0.00244869,-0.00472115,0.00208486,-0.00033863,0.00152280,-0.00040650 ,-0.10687267,0.19391069,0.04502271,-0.06004472,-0.07470177,0.01912521, -0.02459764,-0.03183280,0.00067516,0.00083926,0.00207810,-0.00074568,- 0.00035036,0.00121931,-0.00582897,0.00825914,0.00350969,-0.00065054,0. 00003313,0.00145035,-0.00017136,-0.00004141,0.00021033,0.00028013,-0.0 0023571,0.00007063,0.00088792,0.00239242,-0.00077055,0.00009206,-0.000 60899,0.00027073,-0.05465519,0.06820546,0.09395391,-0.27993739,-0.0325 1772,-0.07028926,0.00279229,0.00028871,-0.00144463,0.00211615,0.000184 05,0.00068242,0.00039545,0.00026167,-0.00066263,-0.01113794,-0.0023911 9,-0.00336103,0.00096554,0.00093723,0.00040756,0.00031666,0.00004241,0 .00016872,-0.00000858,0.00004436,-0.00018881,0.00137423,-0.00008059,0. 00007366,0.00073902,-0.00222337,0.00088656,-0.01773285,-0.00173990,-0. 00403143,0.30011743,-0.02992543,-0.05366186,-0.01115962,0.00064977,0.0 0054447,0.00129678,-0.00019431,0.00062477,0.00053111,0.00030469,0.0003 0273,-0.00003592,-0.03063431,-0.00730858,-0.00858983,0.00135021,0.0017 6623,-0.00096335,0.00041978,0.00004854,-0.00015621,0.00002316,-0.00012 322,0.00004685,0.00032063,0.00165157,-0.00069518,-0.00247774,-0.004696 92,0.00239229,0.02296922,0.00352430,0.00614942,0.03719435,0.05732799,- 0.06313532,-0.01010103,-0.06776944,-0.03551846,-0.00635723,-0.01858327 ,-0.00019815,0.00046604,-0.00693335,-0.00018953,0.00014783,0.00149089, 0.01067799,0.00126869,0.00302142,0.00023280,-0.00021715,0.00105526,-0. 00016506,-0.00009550,0.00009880,0.00006742,0.00009038,0.00004932,-0.00 050366,-0.00048318,0.00029235,0.00069808,0.00215008,-0.00077093,0.0102 7504,0.00194742,0.00454207,0.07775887,0.01118366,0.08350690\\-0.000003 40,0.00000159,-0.00001851,0.00000635,-0.00000718,0.00001199,-0.0000026 2,0.00000024,-0.00000029,-0.00000160,0.00000153,-0.00000456,-0.0000036 9,0.00000102,0.00001849,0.00000954,0.00000132,-0.00001196,-0.00000223, -0.00000012,0.00000455,-0.00000215,0.00000152,0.00000027,-0.00000064,- 0.00000134,0.00000276,0.00000024,0.00000058,-0.00000472,-0.00000021,-0 .00000059,0.00000472,0.00000039,0.00000143,-0.00000277\\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 5 minutes 6.1 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:04:35 2019.