Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126953/Gau-72596.inp" -scrdir="/scratch/webmo-1704971/126953/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72597. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C4H5N pyrrole ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.41857 B2 1.4245 B3 1.42449 B4 1.4245 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.06451 A1 108.17293 A2 107.80873 A3 107.80873 A4 132. A5 132.19127 A6 120. A7 119.82707 A8 125.98166 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4186 estimate D2E/DX2 ! ! R2 R(1,5) 1.4186 estimate D2E/DX2 ! ! R3 R(1,10) 1.0645 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,7) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0367 estimate D2E/DX2 ! ! A2 A(2,1,10) 125.9817 estimate D2E/DX2 ! ! A3 A(5,1,10) 125.9817 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1729 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8271 estimate D2E/DX2 ! ! A6 A(3,2,9) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.8087 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 132.1913 estimate D2E/DX2 ! ! A10 A(3,4,5) 107.8087 estimate D2E/DX2 ! ! A11 A(3,4,7) 132.1913 estimate D2E/DX2 ! ! A12 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A13 A(1,5,4) 108.1729 estimate D2E/DX2 ! ! A14 A(1,5,6) 119.8271 estimate D2E/DX2 ! ! A15 A(4,5,6) 132.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.418572 3 6 0 1.353445 0.000000 1.862854 4 6 0 2.190372 0.000000 0.710147 5 6 0 1.348861 0.000000 -0.439226 6 1 0 1.571583 0.000000 -1.506229 7 1 0 3.273977 0.000000 0.592246 8 1 0 1.576850 0.000000 2.929714 9 1 0 -0.945608 0.000000 1.960720 10 1 0 -0.861404 0.000000 -0.625425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.418572 0.000000 3 C 2.302615 1.424500 0.000000 4 C 2.302615 2.302085 1.424492 0.000000 5 C 1.418572 2.295831 2.302085 1.424500 0.000000 6 H 2.176833 3.320292 3.376137 2.301136 1.090000 7 H 3.327113 3.376646 2.302799 1.090000 2.184034 8 H 3.327113 2.184034 1.090000 2.302799 3.376646 9 H 2.176833 1.090000 2.301136 3.376137 3.320292 10 H 1.064506 2.218094 3.331229 3.331229 2.218094 6 7 8 9 10 6 H 0.000000 7 H 2.702174 0.000000 8 H 4.435946 2.888597 0.000000 9 H 4.284389 4.435946 2.702174 0.000000 10 H 2.587516 4.310927 4.310927 2.587516 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.166147 2 6 0 -0.000000 1.147916 0.332698 3 6 0 0.000000 0.712246 -1.023544 4 6 0 -0.000000 -0.712246 -1.023544 5 6 0 -0.000000 -1.147916 0.332698 6 1 0 -0.000000 -2.142195 0.779363 7 1 0 0.000000 -1.444298 -1.831132 8 1 0 0.000000 1.444298 -1.831132 9 1 0 0.000000 2.142195 0.779363 10 1 0 0.000000 0.000000 2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8268759 8.4454948 4.3159874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.8287270304 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 2.30D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.222148886 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36863 -10.20142 -10.20140 -10.16760 -10.16716 Alpha occ. eigenvalues -- -0.95206 -0.76618 -0.71052 -0.58284 -0.56317 Alpha occ. eigenvalues -- -0.54061 -0.42892 -0.41878 -0.39409 -0.39052 Alpha occ. eigenvalues -- -0.38363 -0.25069 -0.21266 Alpha virt. eigenvalues -- -0.00621 0.00847 0.02534 0.02852 0.04470 Alpha virt. eigenvalues -- 0.04670 0.05108 0.06439 0.07215 0.09480 Alpha virt. eigenvalues -- 0.09943 0.10205 0.10549 0.13889 0.14524 Alpha virt. eigenvalues -- 0.15499 0.15682 0.16061 0.18094 0.19004 Alpha virt. eigenvalues -- 0.19605 0.20074 0.21541 0.22403 0.23148 Alpha virt. eigenvalues -- 0.23302 0.25936 0.26632 0.27520 0.34764 Alpha virt. eigenvalues -- 0.39641 0.40694 0.42419 0.48824 0.50332 Alpha virt. eigenvalues -- 0.50332 0.54216 0.55029 0.55406 0.56301 Alpha virt. eigenvalues -- 0.57079 0.58035 0.62919 0.64030 0.66320 Alpha virt. eigenvalues -- 0.67427 0.69216 0.70200 0.73594 0.74243 Alpha virt. eigenvalues -- 0.74307 0.78409 0.80637 0.81228 0.82408 Alpha virt. eigenvalues -- 0.84243 0.85243 0.88502 0.89301 0.96676 Alpha virt. eigenvalues -- 0.99630 1.04446 1.10013 1.10609 1.16977 Alpha virt. eigenvalues -- 1.19495 1.23567 1.24921 1.26352 1.27506 Alpha virt. eigenvalues -- 1.33132 1.35927 1.36075 1.41993 1.43506 Alpha virt. eigenvalues -- 1.44300 1.48248 1.53776 1.55218 1.62141 Alpha virt. eigenvalues -- 1.62778 1.74606 1.77355 1.81483 1.84046 Alpha virt. eigenvalues -- 2.04411 2.04906 2.13168 2.19471 2.24549 Alpha virt. eigenvalues -- 2.35362 2.41528 2.44392 2.53369 2.56429 Alpha virt. eigenvalues -- 2.65243 2.67996 2.69739 2.72283 2.78501 Alpha virt. eigenvalues -- 2.79503 2.80799 2.84469 2.96287 3.01862 Alpha virt. eigenvalues -- 3.07900 3.10805 3.16900 3.17171 3.19678 Alpha virt. eigenvalues -- 3.23025 3.28248 3.38894 3.39781 3.41699 Alpha virt. eigenvalues -- 3.43264 3.48993 3.52548 3.53830 3.55716 Alpha virt. eigenvalues -- 3.57486 3.58466 3.59516 3.64590 3.67854 Alpha virt. eigenvalues -- 3.68894 3.77147 3.86369 3.87380 3.87881 Alpha virt. eigenvalues -- 3.94380 4.03330 4.39587 4.49953 4.74061 Alpha virt. eigenvalues -- 4.88799 4.94567 4.99476 5.24736 5.29615 Alpha virt. eigenvalues -- 5.32689 5.58855 23.70692 23.96918 23.97349 Alpha virt. eigenvalues -- 23.99357 35.52153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.402720 0.357477 -0.090576 -0.090576 0.357477 -0.040179 2 C 0.357477 5.044558 0.550245 -0.018596 -0.178037 0.009915 3 C -0.090576 0.550245 4.802258 0.492133 -0.018596 0.007598 4 C -0.090576 -0.018596 0.492133 4.802258 0.550245 -0.022148 5 C 0.357477 -0.178037 -0.018596 0.550245 5.044558 0.394117 6 H -0.040179 0.009915 0.007598 -0.022148 0.394117 0.552887 7 H 0.009706 0.021190 -0.054486 0.432318 -0.066863 -0.002040 8 H 0.009706 -0.066863 0.432318 -0.054486 0.021190 -0.000156 9 H -0.040179 0.394117 -0.022148 0.007598 0.009915 -0.000221 10 H 0.382280 -0.039096 0.010373 0.010373 -0.039096 -0.002597 7 8 9 10 1 N 0.009706 0.009706 -0.040179 0.382280 2 C 0.021190 -0.066863 0.394117 -0.039096 3 C -0.054486 0.432318 -0.022148 0.010373 4 C 0.432318 -0.054486 0.007598 0.010373 5 C -0.066863 0.021190 0.009915 -0.039096 6 H -0.002040 -0.000156 -0.000221 -0.002597 7 H 0.575270 -0.002568 -0.000156 -0.000272 8 H -0.002568 0.575270 -0.002040 -0.000272 9 H -0.000156 -0.002040 0.552887 -0.002597 10 H -0.000272 -0.000272 -0.002597 0.436442 Mulliken charges: 1 1 N -0.257854 2 C -0.074910 3 C -0.109118 4 C -0.109118 5 C -0.074910 6 H 0.102824 7 H 0.087901 8 H 0.087901 9 H 0.102824 10 H 0.244461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.013393 2 C 0.027914 3 C -0.021218 4 C -0.021218 5 C 0.027914 Electronic spatial extent (au): = 319.4317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8751 Tot= 1.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1165 YY= -26.9634 ZZ= -23.8205 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4830 YY= 1.6700 ZZ= 4.8130 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 14.6929 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1436 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.2428 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.2553 YYYY= -186.8055 ZZZZ= -161.1617 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -48.8633 XXZZ= -45.7738 YYZZ= -58.9755 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.568287270304D+02 E-N=-8.017544347737D+02 KE= 2.087337432073D+02 Symmetry A1 KE= 1.257621197834D+02 Symmetry A2 KE= 2.330106915186D+00 Symmetry B1 KE= 5.061842181216D+00 Symmetry B2 KE= 7.557967432756D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.009177821 0.000000000 0.006663590 2 6 0.023419279 -0.000000000 -0.022972461 3 6 -0.039880714 -0.000000000 -0.011560833 4 6 -0.023340816 -0.000000000 -0.034341382 5 6 -0.014592345 -0.000000000 0.029381287 6 1 0.000494417 0.000000000 0.009418217 7 1 -0.007109156 0.000000000 0.008722889 8 1 0.006093054 0.000000000 -0.009460633 9 1 0.009108476 0.000000000 -0.002446002 10 1 0.036629983 -0.000000000 0.026595329 ------------------------------------------------------------------- Cartesian Forces: Max 0.039880714 RMS 0.016542367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045266623 RMS 0.014323825 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01446 0.01543 0.01620 0.01646 0.01731 Eigenvalues --- 0.01765 0.01765 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37529 0.37717 Eigenvalues --- 0.37933 0.41790 0.42246 0.42457 RFO step: Lambda=-2.26513669D-02 EMin= 1.44610881D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04637863 RMS(Int)= 0.00053776 Iteration 2 RMS(Cart)= 0.00050132 RMS(Int)= 0.00009735 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009735 ClnCor: largest displacement from symmetrization is 9.55D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68071 -0.03641 0.00000 -0.08279 -0.08262 2.59809 R2 2.68071 -0.03641 0.00000 -0.08279 -0.08262 2.59809 R3 2.01162 -0.04527 0.00000 -0.11261 -0.11261 1.89902 R4 2.69191 -0.04245 0.00000 -0.09567 -0.09573 2.59618 R5 2.05980 -0.00912 0.00000 -0.02459 -0.02459 2.03521 R6 2.69190 -0.01239 0.00000 -0.02590 -0.02610 2.66580 R7 2.05980 -0.00801 0.00000 -0.02161 -0.02161 2.03820 R8 2.69191 -0.04245 0.00000 -0.09567 -0.09573 2.59618 R9 2.05980 -0.00801 0.00000 -0.02161 -0.02161 2.03820 R10 2.05980 -0.00912 0.00000 -0.02459 -0.02459 2.03521 A1 1.88560 0.00975 0.00000 0.03404 0.03433 1.91993 A2 2.19879 -0.00488 0.00000 -0.01702 -0.01716 2.18163 A3 2.19879 -0.00488 0.00000 -0.01702 -0.01716 2.18163 A4 1.88797 -0.00386 0.00000 -0.01781 -0.01772 1.87026 A5 2.09138 0.00441 0.00000 0.02248 0.02244 2.11382 A6 2.30383 -0.00055 0.00000 -0.00468 -0.00472 2.29911 A7 1.88162 -0.00102 0.00000 0.00079 0.00055 1.88217 A8 2.09440 0.00865 0.00000 0.04417 0.04428 2.13868 A9 2.30717 -0.00763 0.00000 -0.04496 -0.04484 2.26234 A10 1.88162 -0.00102 0.00000 0.00079 0.00055 1.88217 A11 2.30717 -0.00763 0.00000 -0.04496 -0.04484 2.26234 A12 2.09440 0.00865 0.00000 0.04417 0.04428 2.13868 A13 1.88797 -0.00386 0.00000 -0.01781 -0.01772 1.87026 A14 2.09138 0.00441 0.00000 0.02248 0.02244 2.11382 A15 2.30383 -0.00055 0.00000 -0.00468 -0.00472 2.29911 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045267 0.000450 NO RMS Force 0.014324 0.000300 NO Maximum Displacement 0.156275 0.001800 NO RMS Displacement 0.046540 0.001200 NO Predicted change in Energy=-1.199461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034477 0.000000 0.025032 2 6 0 0.010879 -0.000000 1.399680 3 6 0 1.316427 -0.000000 1.827441 4 6 0 2.145238 0.000000 0.685913 5 6 0 1.334266 0.000000 -0.423032 6 1 0 1.559886 0.000000 -1.476121 7 1 0 3.221628 -0.000000 0.617425 8 1 0 1.584583 -0.000000 2.872141 9 1 0 -0.920601 -0.000000 1.940275 10 1 0 -0.778706 0.000000 -0.565382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374850 0.000000 3 C 2.211803 1.373839 0.000000 4 C 2.211803 2.250544 1.410678 0.000000 5 C 1.374850 2.252473 2.250544 1.373839 0.000000 6 H 2.140171 3.266443 3.312520 2.239872 1.076986 7 H 3.241737 3.304667 2.256973 1.078567 2.155153 8 H 3.241737 2.155153 1.078567 2.256973 3.304667 9 H 2.140171 1.076986 2.239872 3.312520 3.266443 10 H 1.004916 2.117762 3.180438 3.180438 2.117762 6 7 8 9 10 6 H 0.000000 7 H 2.672886 0.000000 8 H 4.348332 2.786335 0.000000 9 H 4.221916 4.348332 2.672886 0.000000 10 H 2.509672 4.171535 4.171535 2.509672 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 1.115904 2 6 0 -0.000000 1.126236 0.327357 3 6 0 -0.000000 0.705339 -0.980419 4 6 0 -0.000000 -0.705339 -0.980419 5 6 0 -0.000000 -1.126236 0.327357 6 1 0 0.000000 -2.110958 0.763502 7 1 0 0.000000 -1.393167 -1.811201 8 1 0 0.000000 1.393167 -1.811201 9 1 0 0.000000 2.110958 0.763502 10 1 0 0.000000 -0.000000 2.120820 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1428110 9.1225723 4.5663402 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.2728609052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.86D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.234154794 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001102672 0.000000000 -0.000800599 2 6 0.000930150 -0.000000000 -0.007998044 3 6 -0.007079075 -0.000000000 0.011018084 4 6 0.008284774 -0.000000000 -0.010142682 5 6 -0.007317009 -0.000000000 0.003360842 6 1 0.000844763 0.000000000 0.000260368 7 1 0.000445894 0.000000000 0.005075050 8 1 0.004963715 0.000000000 -0.001147385 9 1 0.000509133 0.000000000 0.000722633 10 1 -0.000479672 -0.000000000 -0.000348268 ------------------------------------------------------------------- Cartesian Forces: Max 0.011018084 RMS 0.004196712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006305799 RMS 0.002094439 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.20D-02 DEPred=-1.20D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2795D-01 Trust test= 1.00D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01446 0.01538 0.01617 0.01643 0.01730 Eigenvalues --- 0.01765 0.01765 0.14737 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.22000 0.22438 0.34809 Eigenvalues --- 0.34813 0.34813 0.34854 0.36432 0.37455 Eigenvalues --- 0.38587 0.41942 0.42464 0.47356 RFO step: Lambda=-9.93989554D-04 EMin= 1.44610881D-02 Quartic linear search produced a step of 0.01111. Iteration 1 RMS(Cart)= 0.01286117 RMS(Int)= 0.00019787 Iteration 2 RMS(Cart)= 0.00019450 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 4.39D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59809 -0.00144 -0.00092 -0.00654 -0.00747 2.59062 R2 2.59809 -0.00144 -0.00092 -0.00654 -0.00747 2.59062 R3 1.89902 0.00059 -0.00125 -0.00151 -0.00276 1.89625 R4 2.59618 0.00258 -0.00106 0.00390 0.00284 2.59902 R5 2.03521 -0.00008 -0.00027 -0.00089 -0.00117 2.03404 R6 2.66580 0.00493 -0.00029 0.01226 0.01198 2.67778 R7 2.03820 0.00012 -0.00024 -0.00023 -0.00047 2.03772 R8 2.59618 0.00258 -0.00106 0.00390 0.00284 2.59902 R9 2.03820 0.00012 -0.00024 -0.00023 -0.00047 2.03772 R10 2.03521 -0.00008 -0.00027 -0.00089 -0.00117 2.03404 A1 1.91993 -0.00145 0.00038 -0.00872 -0.00835 1.91157 A2 2.18163 0.00073 -0.00019 0.00436 0.00418 2.18581 A3 2.18163 0.00073 -0.00019 0.00436 0.00418 2.18581 A4 1.87026 0.00296 -0.00020 0.01213 0.01193 1.88218 A5 2.11382 -0.00058 0.00025 -0.00011 0.00014 2.11396 A6 2.29911 -0.00237 -0.00005 -0.01202 -0.01207 2.28704 A7 1.88217 -0.00223 0.00001 -0.00776 -0.00775 1.87442 A8 2.13868 0.00631 0.00049 0.03755 0.03804 2.17672 A9 2.26234 -0.00407 -0.00050 -0.02979 -0.03029 2.23205 A10 1.88217 -0.00223 0.00001 -0.00776 -0.00775 1.87442 A11 2.26234 -0.00407 -0.00050 -0.02979 -0.03029 2.23205 A12 2.13868 0.00631 0.00049 0.03755 0.03804 2.17672 A13 1.87026 0.00296 -0.00020 0.01213 0.01193 1.88218 A14 2.11382 -0.00058 0.00025 -0.00011 0.00014 2.11396 A15 2.29911 -0.00237 -0.00005 -0.01202 -0.01207 2.28704 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006306 0.000450 NO RMS Force 0.002094 0.000300 NO Maximum Displacement 0.054805 0.001800 NO RMS Displacement 0.012849 0.001200 NO Predicted change in Energy=-5.050225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027281 -0.000000 0.019808 2 6 0 0.009475 -0.000000 1.390591 3 6 0 1.313092 -0.000000 1.828936 4 6 0 2.145627 0.000000 0.682278 5 6 0 1.325189 0.000000 -0.421554 6 1 0 1.555222 0.000000 -1.473055 7 1 0 3.223347 0.000000 0.646427 8 1 0 1.612692 -0.000000 2.864797 9 1 0 -0.919129 -0.000000 1.934892 10 1 0 -0.784720 -0.000000 -0.569748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.370900 0.000000 3 C 2.219517 1.375341 0.000000 4 C 2.219517 2.250522 1.417018 0.000000 5 C 1.370900 2.239414 2.250522 1.375341 0.000000 6 H 2.136174 3.254198 3.310857 2.234734 1.076369 7 H 3.256914 3.298902 2.246643 1.078317 2.177977 8 H 3.256914 2.177977 1.078317 2.246643 3.298902 9 H 2.136174 1.076369 2.234734 3.310857 3.254198 10 H 1.003455 2.115107 3.186613 3.186613 2.115107 6 7 8 9 10 6 H 0.000000 7 H 2.697191 0.000000 8 H 4.338232 2.741419 0.000000 9 H 4.211474 4.338232 2.697191 0.000000 10 H 2.508244 4.188518 4.188518 2.508244 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 1.121009 2 6 0 0.000000 1.119707 0.330047 3 6 0 0.000000 0.708509 -0.982386 4 6 0 -0.000000 -0.708509 -0.982386 5 6 0 -0.000000 -1.119707 0.330047 6 1 0 -0.000000 -2.105737 0.761687 7 1 0 -0.000000 -1.370710 -1.833419 8 1 0 0.000000 1.370710 -1.833419 9 1 0 0.000000 2.105737 0.761687 10 1 0 -0.000000 0.000000 2.124464 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2117847 9.0461165 4.5640995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.2606602309 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.89D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.234744121 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001995520 0.000000000 0.001448854 2 6 -0.000595609 -0.000000000 0.000630573 3 6 -0.003838726 -0.000000000 0.003035676 4 6 0.001697930 -0.000000000 -0.004590009 5 6 0.000415170 -0.000000000 -0.000761582 6 1 0.000527278 0.000000000 -0.000545241 7 1 0.000023355 0.000000000 0.001526607 8 1 0.001458819 0.000000000 -0.000450470 9 1 -0.000355188 0.000000000 0.000670188 10 1 -0.001328548 -0.000000000 -0.000964597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590009 RMS 0.001460555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003232855 RMS 0.000856787 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.89D-04 DEPred=-5.05D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 8.4853D-01 2.2869D-01 Trust test= 1.17D+00 RLast= 7.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01446 0.01538 0.01615 0.01641 0.01729 Eigenvalues --- 0.01765 0.01765 0.09966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.22000 0.26049 0.34809 Eigenvalues --- 0.34813 0.34813 0.34966 0.36273 0.37412 Eigenvalues --- 0.38738 0.42462 0.44945 0.47017 RFO step: Lambda=-1.44550991D-04 EMin= 1.44610881D-02 Quartic linear search produced a step of 0.22287. Iteration 1 RMS(Cart)= 0.00654912 RMS(Int)= 0.00006562 Iteration 2 RMS(Cart)= 0.00006181 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59062 0.00129 -0.00166 0.00312 0.00146 2.59208 R2 2.59062 0.00129 -0.00166 0.00312 0.00146 2.59208 R3 1.89625 0.00164 -0.00062 0.00405 0.00343 1.89969 R4 2.59902 -0.00047 0.00063 -0.00279 -0.00216 2.59686 R5 2.03404 0.00065 -0.00026 0.00204 0.00178 2.03582 R6 2.67778 0.00323 0.00267 0.00824 0.01091 2.68869 R7 2.03772 -0.00003 -0.00011 -0.00034 -0.00044 2.03728 R8 2.59902 -0.00047 0.00063 -0.00279 -0.00216 2.59686 R9 2.03772 -0.00003 -0.00011 -0.00034 -0.00044 2.03728 R10 2.03404 0.00065 -0.00026 0.00204 0.00178 2.03582 A1 1.91157 0.00130 -0.00186 0.00800 0.00614 1.91771 A2 2.18581 -0.00065 0.00093 -0.00400 -0.00307 2.18274 A3 2.18581 -0.00065 0.00093 -0.00400 -0.00307 2.18274 A4 1.88218 -0.00087 0.00266 -0.00611 -0.00346 1.87873 A5 2.11396 0.00084 0.00003 0.00582 0.00585 2.11981 A6 2.28704 0.00003 -0.00269 0.00029 -0.00240 2.28465 A7 1.87442 0.00022 -0.00173 0.00211 0.00039 1.87481 A8 2.17672 0.00144 0.00848 0.00860 0.01708 2.19380 A9 2.23205 -0.00167 -0.00675 -0.01071 -0.01747 2.21458 A10 1.87442 0.00022 -0.00173 0.00211 0.00039 1.87481 A11 2.23205 -0.00167 -0.00675 -0.01071 -0.01747 2.21458 A12 2.17672 0.00144 0.00848 0.00860 0.01708 2.19380 A13 1.88218 -0.00087 0.00266 -0.00611 -0.00346 1.87873 A14 2.11396 0.00084 0.00003 0.00582 0.00585 2.11981 A15 2.28704 0.00003 -0.00269 0.00029 -0.00240 2.28465 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.026850 0.001800 NO RMS Displacement 0.006553 0.001200 NO Predicted change in Energy=-9.185743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.027567 0.000000 0.020015 2 6 0 0.005542 -0.000000 1.391509 3 6 0 1.308247 -0.000000 1.828987 4 6 0 2.144174 0.000000 0.677656 5 6 0 1.324845 0.000000 -0.425577 6 1 0 1.558009 0.000000 -1.477352 7 1 0 3.222123 0.000000 0.660635 8 1 0 1.625823 -0.000000 2.859234 9 1 0 -0.922352 -0.000000 1.938873 10 1 0 -0.785903 0.000000 -0.570607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.371671 0.000000 3 C 2.216420 1.374200 0.000000 4 C 2.216420 2.254625 1.422792 0.000000 5 C 1.371671 2.245521 2.254625 1.374200 0.000000 6 H 2.141112 3.261981 3.315759 2.233304 1.077309 7 H 3.258156 3.298571 2.242313 1.078083 2.186212 8 H 3.258156 2.186212 1.078083 2.242313 3.298571 9 H 2.141112 1.077309 2.233304 3.315759 3.261981 10 H 1.005270 2.115724 3.184888 3.184888 2.115724 6 7 8 9 10 6 H 0.000000 7 H 2.709292 0.000000 8 H 4.337116 2.716985 0.000000 9 H 4.221704 4.337116 2.709292 0.000000 10 H 2.513187 4.192879 4.192879 2.513187 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.118900 2 6 0 0.000000 1.122760 0.330934 3 6 0 0.000000 0.711396 -0.980251 4 6 0 -0.000000 -0.711396 -0.980251 5 6 0 -0.000000 -1.122760 0.330934 6 1 0 0.000000 -2.110852 0.760201 7 1 0 0.000000 -1.358493 -1.842532 8 1 0 0.000000 1.358493 -1.842532 9 1 0 0.000000 2.110852 0.760201 10 1 0 0.000000 0.000000 2.124170 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1718302 9.0608711 4.5580065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1533452014 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.90D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.234829082 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001043890 0.000000000 -0.000757920 2 6 0.000488874 -0.000000000 0.000575087 3 6 0.000301437 -0.000000000 -0.000291464 4 6 -0.000183808 -0.000000000 0.000376869 5 6 0.000698195 -0.000000000 0.000286788 6 1 -0.000273943 0.000000000 0.000035292 7 1 0.000080504 0.000000000 0.000023916 8 1 0.000047667 0.000000000 0.000069143 9 1 -0.000051262 0.000000000 -0.000271408 10 1 -0.000063775 -0.000000000 -0.000046304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043890 RMS 0.000333073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550476 RMS 0.000179531 Search for a local minimum. Step number 4 out of a maximum of 55 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= -8.50D-05 DEPred=-9.19D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1639D-01 Trust test= 9.25D-01 RLast= 3.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01446 0.01537 0.01614 0.01639 0.01729 Eigenvalues --- 0.01765 0.01765 0.09686 0.16000 0.16000 Eigenvalues --- 0.16000 0.16278 0.22000 0.26890 0.34813 Eigenvalues --- 0.34813 0.34864 0.35039 0.37312 0.37441 Eigenvalues --- 0.38643 0.42464 0.44146 0.46915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.04392237D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95873 0.04127 Iteration 1 RMS(Cart)= 0.00067332 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.49D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59208 0.00038 -0.00006 0.00108 0.00102 2.59310 R2 2.59208 0.00038 -0.00006 0.00108 0.00102 2.59310 R3 1.89969 0.00008 -0.00014 0.00037 0.00023 1.89992 R4 2.59686 0.00015 0.00009 0.00005 0.00014 2.59700 R5 2.03582 -0.00009 -0.00007 -0.00014 -0.00022 2.03560 R6 2.68869 -0.00038 -0.00045 -0.00052 -0.00097 2.68772 R7 2.03728 0.00008 0.00002 0.00018 0.00020 2.03748 R8 2.59686 0.00015 0.00009 0.00005 0.00014 2.59700 R9 2.03728 0.00008 0.00002 0.00018 0.00020 2.03748 R10 2.03582 -0.00009 -0.00007 -0.00014 -0.00022 2.03560 A1 1.91771 -0.00055 -0.00025 -0.00150 -0.00175 1.91596 A2 2.18274 0.00028 0.00013 0.00075 0.00088 2.18361 A3 2.18274 0.00028 0.00013 0.00075 0.00088 2.18361 A4 1.87873 0.00025 0.00014 0.00075 0.00089 1.87962 A5 2.11981 -0.00039 -0.00024 -0.00175 -0.00200 2.11782 A6 2.28465 0.00014 0.00010 0.00101 0.00111 2.28575 A7 1.87481 0.00002 -0.00002 0.00000 -0.00001 1.87479 A8 2.19380 0.00002 -0.00070 0.00067 -0.00003 2.19376 A9 2.21458 -0.00004 0.00072 -0.00067 0.00005 2.21463 A10 1.87481 0.00002 -0.00002 0.00000 -0.00001 1.87479 A11 2.21458 -0.00004 0.00072 -0.00067 0.00005 2.21463 A12 2.19380 0.00002 -0.00070 0.00067 -0.00003 2.19376 A13 1.87873 0.00025 0.00014 0.00075 0.00089 1.87962 A14 2.11981 -0.00039 -0.00024 -0.00175 -0.00200 2.11782 A15 2.28465 0.00014 0.00010 0.00101 0.00111 2.28575 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-2.521883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026878 0.000000 0.019515 2 6 0 0.006046 -0.000000 1.391567 3 6 0 1.308816 -0.000000 1.829084 4 6 0 2.144443 0.000000 0.678167 5 6 0 1.325056 0.000000 -0.425116 6 1 0 1.557018 0.000000 -1.477040 7 1 0 3.222496 0.000000 0.661094 8 1 0 1.626375 -0.000000 2.859446 9 1 0 -0.922363 -0.000000 1.937833 10 1 0 -0.786690 0.000000 -0.571179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372211 0.000000 3 C 2.217635 1.374274 0.000000 4 C 2.217635 2.254258 1.422281 0.000000 5 C 1.372211 2.245022 2.254258 1.374274 0.000000 6 H 2.140328 3.261046 3.315427 2.233827 1.077195 7 H 3.259387 3.298354 2.241957 1.078188 2.186352 8 H 3.259387 2.186352 1.078188 2.241957 3.298354 9 H 2.140328 1.077195 2.233827 3.315427 3.261046 10 H 1.005392 2.116791 3.186285 3.186285 2.116791 6 7 8 9 10 6 H 0.000000 7 H 2.710246 0.000000 8 H 4.337040 2.716681 0.000000 9 H 4.220034 4.337040 2.710246 0.000000 10 H 2.512678 4.194291 4.194291 2.512678 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 1.119876 2 6 0 0.000000 1.122511 0.330616 3 6 0 0.000000 0.711140 -0.980644 4 6 0 -0.000000 -0.711140 -0.980644 5 6 0 -0.000000 -1.122511 0.330616 6 1 0 -0.000000 -2.110017 0.760944 7 1 0 -0.000000 -1.358340 -1.842979 8 1 0 0.000000 1.358340 -1.842979 9 1 0 0.000000 2.110017 0.760944 10 1 0 -0.000000 0.000000 2.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1768447 9.0520445 4.5570087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1355986808 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.90D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.234831824 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000124000 0.000000000 -0.000090031 2 6 0.000113945 -0.000000000 0.000217962 3 6 -0.000075574 -0.000000000 -0.000088212 4 6 -0.000107277 -0.000000000 -0.000044548 5 6 0.000242531 -0.000000000 0.000040859 6 1 -0.000074640 0.000000000 -0.000024123 7 1 0.000004124 0.000000000 0.000004352 8 1 0.000005415 0.000000000 0.000002574 9 1 -0.000046049 0.000000000 -0.000063503 10 1 0.000061524 -0.000000000 0.000044670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242531 RMS 0.000079500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097628 RMS 0.000037232 Search for a local minimum. Step number 5 out of a maximum of 55 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= -2.74D-06 DEPred=-2.52D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-03 DXNew= 8.4853D-01 1.3382D-02 Trust test= 1.09D+00 RLast= 4.46D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01446 0.01537 0.01615 0.01640 0.01729 Eigenvalues --- 0.01765 0.01765 0.09840 0.13441 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.28072 0.34744 Eigenvalues --- 0.34813 0.34813 0.35149 0.36053 0.37437 Eigenvalues --- 0.38876 0.42464 0.44217 0.51433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.92641591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22485 -0.21836 -0.00649 Iteration 1 RMS(Cart)= 0.00020517 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.61D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59310 0.00006 0.00024 -0.00001 0.00022 2.59333 R2 2.59310 0.00006 0.00024 -0.00001 0.00022 2.59333 R3 1.89992 -0.00008 0.00007 -0.00027 -0.00019 1.89972 R4 2.59700 -0.00009 0.00002 -0.00022 -0.00020 2.59680 R5 2.03560 0.00001 -0.00004 0.00005 0.00001 2.03562 R6 2.68772 0.00001 -0.00015 0.00013 -0.00001 2.68771 R7 2.03748 0.00000 0.00004 -0.00001 0.00003 2.03751 R8 2.59700 -0.00009 0.00002 -0.00022 -0.00020 2.59680 R9 2.03748 0.00000 0.00004 -0.00001 0.00003 2.03751 R10 2.03560 0.00001 -0.00004 0.00005 0.00001 2.03562 A1 1.91596 0.00001 -0.00035 0.00033 -0.00003 1.91593 A2 2.18361 -0.00000 0.00018 -0.00016 0.00001 2.18363 A3 2.18361 -0.00000 0.00018 -0.00016 0.00001 2.18363 A4 1.87962 -0.00004 0.00018 -0.00026 -0.00008 1.87954 A5 2.11782 -0.00006 -0.00041 -0.00017 -0.00058 2.11724 A6 2.28575 0.00010 0.00023 0.00043 0.00066 2.28641 A7 1.87479 0.00003 -0.00000 0.00009 0.00009 1.87489 A8 2.19376 -0.00001 0.00010 -0.00006 0.00005 2.19381 A9 2.21463 -0.00002 -0.00010 -0.00004 -0.00014 2.21449 A10 1.87479 0.00003 -0.00000 0.00009 0.00009 1.87489 A11 2.21463 -0.00002 -0.00010 -0.00004 -0.00014 2.21449 A12 2.19376 -0.00001 0.00010 -0.00006 0.00005 2.19381 A13 1.87962 -0.00004 0.00018 -0.00026 -0.00008 1.87954 A14 2.11782 -0.00006 -0.00041 -0.00017 -0.00058 2.11724 A15 2.28575 0.00010 0.00023 0.00043 0.00066 2.28641 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.463022D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3722 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0054 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3743 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4223 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0782 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3743 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.0782 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7764 -DE/DX = 0.0 ! ! A2 A(2,1,10) 125.1118 -DE/DX = 0.0 ! ! A3 A(5,1,10) 125.1118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.6941 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3419 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 130.964 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 107.4178 -DE/DX = 0.0 ! ! A8 A(2,3,8) 125.6933 -DE/DX = 0.0 ! ! A9 A(4,3,8) 126.889 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.4178 -DE/DX = 0.0 ! ! A11 A(3,4,7) 126.889 -DE/DX = 0.0 ! ! A12 A(5,4,7) 125.6933 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.6941 -DE/DX = 0.0 ! ! A14 A(1,5,6) 121.3419 -DE/DX = -0.0001 ! ! A15 A(4,5,6) 130.964 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026878 0.000000 0.019515 2 6 0 0.006046 -0.000000 1.391567 3 6 0 1.308816 -0.000000 1.829084 4 6 0 2.144443 0.000000 0.678167 5 6 0 1.325056 0.000000 -0.425116 6 1 0 1.557018 0.000000 -1.477040 7 1 0 3.222496 0.000000 0.661094 8 1 0 1.626375 -0.000000 2.859446 9 1 0 -0.922363 -0.000000 1.937833 10 1 0 -0.786690 0.000000 -0.571179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372211 0.000000 3 C 2.217635 1.374274 0.000000 4 C 2.217635 2.254258 1.422281 0.000000 5 C 1.372211 2.245022 2.254258 1.374274 0.000000 6 H 2.140328 3.261046 3.315427 2.233827 1.077195 7 H 3.259387 3.298354 2.241957 1.078188 2.186352 8 H 3.259387 2.186352 1.078188 2.241957 3.298354 9 H 2.140328 1.077195 2.233827 3.315427 3.261046 10 H 1.005392 2.116791 3.186285 3.186285 2.116791 6 7 8 9 10 6 H 0.000000 7 H 2.710246 0.000000 8 H 4.337040 2.716681 0.000000 9 H 4.220034 4.337040 2.710246 0.000000 10 H 2.512678 4.194291 4.194291 2.512678 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.119876 2 6 0 0.000000 1.122511 0.330616 3 6 0 -0.000000 0.711140 -0.980644 4 6 0 -0.000000 -0.711140 -0.980644 5 6 0 -0.000000 -1.122511 0.330616 6 1 0 -0.000000 -2.110017 0.760944 7 1 0 -0.000000 -1.358340 -1.842979 8 1 0 0.000000 1.358340 -1.842979 9 1 0 0.000000 2.110017 0.760944 10 1 0 0.000000 0.000000 2.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1768447 9.0520445 4.5570087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35944 -10.18951 -10.18948 -10.15318 -10.15272 Alpha occ. eigenvalues -- -0.97981 -0.77576 -0.72361 -0.59327 -0.56835 Alpha occ. eigenvalues -- -0.54778 -0.43434 -0.42719 -0.40982 -0.39318 Alpha occ. eigenvalues -- -0.37928 -0.24885 -0.21809 Alpha virt. eigenvalues -- -0.00318 0.02157 0.02649 0.02984 0.04776 Alpha virt. eigenvalues -- 0.05022 0.05963 0.06343 0.07223 0.09456 Alpha virt. eigenvalues -- 0.10041 0.10338 0.10993 0.14568 0.14675 Alpha virt. eigenvalues -- 0.15859 0.16056 0.16123 0.19256 0.19268 Alpha virt. eigenvalues -- 0.20062 0.20828 0.21915 0.22979 0.23797 Alpha virt. eigenvalues -- 0.24490 0.26287 0.26976 0.28828 0.36777 Alpha virt. eigenvalues -- 0.41610 0.43050 0.43114 0.49795 0.50117 Alpha virt. eigenvalues -- 0.51224 0.54980 0.55225 0.56480 0.57401 Alpha virt. eigenvalues -- 0.57701 0.58281 0.63156 0.65217 0.66591 Alpha virt. eigenvalues -- 0.70627 0.71649 0.71737 0.74500 0.74992 Alpha virt. eigenvalues -- 0.75268 0.78434 0.79916 0.82498 0.83519 Alpha virt. eigenvalues -- 0.83752 0.86635 0.90748 0.91015 0.98231 Alpha virt. eigenvalues -- 1.00894 1.03957 1.11099 1.12371 1.18741 Alpha virt. eigenvalues -- 1.20814 1.24192 1.27754 1.28550 1.29579 Alpha virt. eigenvalues -- 1.35711 1.37324 1.39063 1.42379 1.44381 Alpha virt. eigenvalues -- 1.44863 1.49681 1.54998 1.58486 1.64108 Alpha virt. eigenvalues -- 1.65217 1.76035 1.77797 1.86293 1.86543 Alpha virt. eigenvalues -- 2.09544 2.13355 2.15259 2.18841 2.28925 Alpha virt. eigenvalues -- 2.44624 2.45226 2.53771 2.58596 2.62639 Alpha virt. eigenvalues -- 2.67536 2.71500 2.71508 2.74012 2.80637 Alpha virt. eigenvalues -- 2.81629 2.83309 2.85611 2.98496 3.04496 Alpha virt. eigenvalues -- 3.06584 3.13582 3.15616 3.16717 3.20455 Alpha virt. eigenvalues -- 3.22923 3.24580 3.38467 3.40362 3.43532 Alpha virt. eigenvalues -- 3.44996 3.54381 3.55925 3.58918 3.59519 Alpha virt. eigenvalues -- 3.60343 3.63195 3.64944 3.68335 3.69615 Alpha virt. eigenvalues -- 3.70589 3.73877 3.88971 3.90847 3.92636 Alpha virt. eigenvalues -- 4.01336 4.02214 4.48825 4.59792 4.84430 Alpha virt. eigenvalues -- 4.96149 4.97903 4.99784 5.29180 5.37691 Alpha virt. eigenvalues -- 5.51620 5.59161 23.73876 23.99806 24.11423 Alpha virt. eigenvalues -- 24.12291 35.59582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.332905 0.368588 -0.103491 -0.103491 0.368588 -0.039676 2 C 0.368588 5.036642 0.551541 -0.007929 -0.179289 0.010556 3 C -0.103491 0.551541 4.816822 0.465398 -0.007929 0.006634 4 C -0.103491 -0.007929 0.465398 4.816822 0.551541 -0.021902 5 C 0.368588 -0.179289 -0.007929 0.551541 5.036642 0.397283 6 H -0.039676 0.010556 0.006634 -0.021902 0.397283 0.559021 7 H 0.010627 0.024044 -0.065047 0.443846 -0.068121 -0.002485 8 H 0.010627 -0.068121 0.443846 -0.065047 0.024044 -0.000196 9 H -0.039676 0.397283 -0.021902 0.006634 0.010556 -0.000198 10 H 0.393875 -0.044394 0.012537 0.012537 -0.044394 -0.003624 7 8 9 10 1 N 0.010627 0.010627 -0.039676 0.393875 2 C 0.024044 -0.068121 0.397283 -0.044394 3 C -0.065047 0.443846 -0.021902 0.012537 4 C 0.443846 -0.065047 0.006634 0.012537 5 C -0.068121 0.024044 0.010556 -0.044394 6 H -0.002485 -0.000196 -0.000198 -0.003624 7 H 0.583738 -0.002867 -0.000196 -0.000367 8 H -0.002867 0.583738 -0.002485 -0.000367 9 H -0.000196 -0.002485 0.559021 -0.003624 10 H -0.000367 -0.000367 -0.003624 0.447100 Mulliken charges: 1 1 N -0.198877 2 C -0.088923 3 C -0.098410 4 C -0.098410 5 C -0.088923 6 H 0.094586 7 H 0.076826 8 H 0.076826 9 H 0.094586 10 H 0.230718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.031842 2 C 0.005663 3 C -0.021584 4 C -0.021584 5 C 0.005663 Electronic spatial extent (au): = 306.1291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4860 YY= -27.2532 ZZ= -23.9637 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9184 YY= 1.3145 ZZ= 4.6039 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 12.3125 XYY= 0.0000 XXY= -0.0000 XXZ= 2.3056 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.7773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6579 YYYY= -181.3934 ZZZZ= -153.3485 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -46.6235 XXZZ= -42.9667 YYZZ= -57.2331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.611355986808D+02 E-N=-8.108408123207D+02 KE= 2.093509311987D+02 Symmetry A1 KE= 1.260659652017D+02 Symmetry A2 KE= 2.358992546657D+00 Symmetry B1 KE= 5.100973040484D+00 Symmetry B2 KE= 7.582500040991D+01 B after Tr= 0.019964 -0.000000 0.014495 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,5,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.37221077 B2=1.37427418 B3=1.42228054 B4=1.37427418 B5=1.07719531 B6=1.07818845 B7=1.07818845 B8=1.07719531 B9=1.00539177 A1=107.69405027 A2=107.41777115 A3=107.41777115 A4=130.96400522 A5=126.88895887 A6=125.69326999 A7=121.34194451 A8=125.11182142 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H5N1\BESSELMAN\03-Apr -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H5N pyrr ole\\0,1\N,0.0268778021,0.,0.0195147441\C,0.0060463571,0.,1.3915673877 \C,1.3088160355,0.,1.8290839023\C,2.1444431721,0.,0.6781672141\C,1.325 055734,0.,-0.4251159598\H,1.5570180394,0.,-1.4770395392\H,3.2224964409 ,0.,0.661094404\H,1.6263753548,0.,2.8594461735\H,-0.9223625714,0.,1.93 78334304\H,-0.7866903592,0.,-0.5711793\\Version=ES64L-G16RevC.01\State =1-A1\HF=-210.2348318\RMSD=4.722e-09\RMSF=7.950e-05\Dipole=-0.5925944, 0.,-0.4302553\Quadrupole=2.5786991,-4.4001708,1.8214716,0.,1.1627198,0 .\PG=C02V [C2(N1H1),SGV(C4H4)]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 2 minutes 0.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 07:54:09 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" ------------- C4H5N pyrrole ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0268778021,0.,0.0195147441 C,0,0.0060463571,0.,1.3915673877 C,0,1.3088160355,0.,1.8290839023 C,0,2.1444431721,0.,0.6781672141 C,0,1.325055734,0.,-0.4251159598 H,0,1.5570180394,0.,-1.4770395392 H,0,3.2224964409,0.,0.661094404 H,0,1.6263753548,0.,2.8594461735 H,0,-0.9223625714,0.,1.9378334304 H,0,-0.7866903592,0.,-0.5711793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3722 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0054 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3743 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0772 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4223 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0782 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3743 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.7764 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 125.1118 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 125.1118 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.6941 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3419 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 130.964 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.4178 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 125.6933 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 126.889 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 107.4178 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 126.889 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 125.6933 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 107.6941 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 121.3419 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 130.964 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.026878 0.000000 0.019515 2 6 0 0.006046 -0.000000 1.391567 3 6 0 1.308816 -0.000000 1.829084 4 6 0 2.144443 0.000000 0.678167 5 6 0 1.325056 0.000000 -0.425116 6 1 0 1.557018 0.000000 -1.477040 7 1 0 3.222496 0.000000 0.661094 8 1 0 1.626375 -0.000000 2.859446 9 1 0 -0.922363 -0.000000 1.937833 10 1 0 -0.786690 0.000000 -0.571179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.372211 0.000000 3 C 2.217635 1.374274 0.000000 4 C 2.217635 2.254258 1.422281 0.000000 5 C 1.372211 2.245022 2.254258 1.374274 0.000000 6 H 2.140328 3.261046 3.315427 2.233827 1.077195 7 H 3.259387 3.298354 2.241957 1.078188 2.186352 8 H 3.259387 2.186352 1.078188 2.241957 3.298354 9 H 2.140328 1.077195 2.233827 3.315427 3.261046 10 H 1.005392 2.116791 3.186285 3.186285 2.116791 6 7 8 9 10 6 H 0.000000 7 H 2.710246 0.000000 8 H 4.337040 2.716681 0.000000 9 H 4.220034 4.337040 2.710246 0.000000 10 H 2.512678 4.194291 4.194291 2.512678 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 1.119876 2 6 0 -0.000000 1.122511 0.330616 3 6 0 0.000000 0.711140 -0.980644 4 6 0 -0.000000 -0.711140 -0.980644 5 6 0 -0.000000 -1.122511 0.330616 6 1 0 -0.000000 -2.110017 0.760944 7 1 0 0.000000 -1.358340 -1.842979 8 1 0 0.000000 1.358340 -1.842979 9 1 0 0.000000 2.110017 0.760944 10 1 0 -0.000000 0.000000 2.125268 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1768447 9.0520445 4.5570087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 59 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 55 symmetry adapted basis functions of B2 symmetry. 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1355986808 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.90D-05 NBF= 65 20 25 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 25 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126953/Gau-72597.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.234831824 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 165 NOA= 18 NOB= 18 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.76652155D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.26D-14 4.76D-09 XBig12= 6.36D+01 5.70D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.26D-14 4.76D-09 XBig12= 1.84D+01 1.97D+00. 21 vectors produced by pass 2 Test12= 1.26D-14 4.76D-09 XBig12= 5.09D-01 1.18D-01. 21 vectors produced by pass 3 Test12= 1.26D-14 4.76D-09 XBig12= 5.08D-03 1.26D-02. 21 vectors produced by pass 4 Test12= 1.26D-14 4.76D-09 XBig12= 1.64D-05 5.12D-04. 19 vectors produced by pass 5 Test12= 1.26D-14 4.76D-09 XBig12= 3.73D-08 5.12D-05. 11 vectors produced by pass 6 Test12= 1.26D-14 4.76D-09 XBig12= 6.54D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 1.26D-14 4.76D-09 XBig12= 1.09D-13 5.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 138 with 21 vectors. Isotropic polarizability for W= 0.000000 52.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35944 -10.18951 -10.18948 -10.15318 -10.15272 Alpha occ. eigenvalues -- -0.97981 -0.77576 -0.72361 -0.59327 -0.56836 Alpha occ. eigenvalues -- -0.54778 -0.43434 -0.42719 -0.40982 -0.39318 Alpha occ. eigenvalues -- -0.37928 -0.24885 -0.21809 Alpha virt. eigenvalues -- -0.00318 0.02157 0.02649 0.02984 0.04776 Alpha virt. eigenvalues -- 0.05022 0.05963 0.06343 0.07223 0.09456 Alpha virt. eigenvalues -- 0.10041 0.10338 0.10993 0.14568 0.14675 Alpha virt. eigenvalues -- 0.15859 0.16056 0.16123 0.19256 0.19268 Alpha virt. eigenvalues -- 0.20062 0.20828 0.21915 0.22979 0.23797 Alpha virt. eigenvalues -- 0.24490 0.26287 0.26976 0.28828 0.36777 Alpha virt. eigenvalues -- 0.41609 0.43050 0.43114 0.49795 0.50117 Alpha virt. eigenvalues -- 0.51224 0.54980 0.55225 0.56480 0.57401 Alpha virt. eigenvalues -- 0.57701 0.58281 0.63156 0.65217 0.66591 Alpha virt. eigenvalues -- 0.70627 0.71649 0.71737 0.74500 0.74992 Alpha virt. eigenvalues -- 0.75268 0.78434 0.79916 0.82498 0.83519 Alpha virt. eigenvalues -- 0.83752 0.86635 0.90748 0.91015 0.98231 Alpha virt. eigenvalues -- 1.00894 1.03957 1.11099 1.12371 1.18741 Alpha virt. eigenvalues -- 1.20814 1.24192 1.27754 1.28550 1.29579 Alpha virt. eigenvalues -- 1.35711 1.37324 1.39063 1.42379 1.44381 Alpha virt. eigenvalues -- 1.44863 1.49681 1.54998 1.58486 1.64108 Alpha virt. eigenvalues -- 1.65217 1.76035 1.77797 1.86293 1.86543 Alpha virt. eigenvalues -- 2.09544 2.13355 2.15259 2.18841 2.28925 Alpha virt. eigenvalues -- 2.44624 2.45226 2.53771 2.58596 2.62639 Alpha virt. eigenvalues -- 2.67536 2.71500 2.71508 2.74012 2.80637 Alpha virt. eigenvalues -- 2.81629 2.83309 2.85611 2.98496 3.04496 Alpha virt. eigenvalues -- 3.06584 3.13582 3.15616 3.16717 3.20455 Alpha virt. eigenvalues -- 3.22923 3.24580 3.38467 3.40362 3.43532 Alpha virt. eigenvalues -- 3.44996 3.54381 3.55925 3.58918 3.59519 Alpha virt. eigenvalues -- 3.60343 3.63195 3.64944 3.68335 3.69615 Alpha virt. eigenvalues -- 3.70589 3.73877 3.88971 3.90847 3.92636 Alpha virt. eigenvalues -- 4.01336 4.02214 4.48825 4.59792 4.84430 Alpha virt. eigenvalues -- 4.96149 4.97903 4.99784 5.29179 5.37691 Alpha virt. eigenvalues -- 5.51620 5.59161 23.73876 23.99806 24.11423 Alpha virt. eigenvalues -- 24.12291 35.59582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.332906 0.368588 -0.103491 -0.103491 0.368588 -0.039676 2 C 0.368588 5.036642 0.551541 -0.007929 -0.179289 0.010556 3 C -0.103491 0.551541 4.816822 0.465398 -0.007929 0.006634 4 C -0.103491 -0.007929 0.465398 4.816822 0.551541 -0.021902 5 C 0.368588 -0.179289 -0.007929 0.551541 5.036642 0.397283 6 H -0.039676 0.010556 0.006634 -0.021902 0.397283 0.559021 7 H 0.010627 0.024044 -0.065047 0.443847 -0.068121 -0.002485 8 H 0.010627 -0.068121 0.443847 -0.065047 0.024044 -0.000196 9 H -0.039676 0.397283 -0.021902 0.006634 0.010556 -0.000198 10 H 0.393875 -0.044394 0.012537 0.012537 -0.044394 -0.003624 7 8 9 10 1 N 0.010627 0.010627 -0.039676 0.393875 2 C 0.024044 -0.068121 0.397283 -0.044394 3 C -0.065047 0.443847 -0.021902 0.012537 4 C 0.443847 -0.065047 0.006634 0.012537 5 C -0.068121 0.024044 0.010556 -0.044394 6 H -0.002485 -0.000196 -0.000198 -0.003624 7 H 0.583738 -0.002867 -0.000196 -0.000367 8 H -0.002867 0.583738 -0.002485 -0.000367 9 H -0.000196 -0.002485 0.559021 -0.003624 10 H -0.000367 -0.000367 -0.003624 0.447100 Mulliken charges: 1 1 N -0.198877 2 C -0.088923 3 C -0.098411 4 C -0.098411 5 C -0.088923 6 H 0.094586 7 H 0.076826 8 H 0.076826 9 H 0.094586 10 H 0.230719 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.031841 2 C 0.005663 3 C -0.021584 4 C -0.021584 5 C 0.005663 APT charges: 1 1 N -0.327525 2 C 0.008666 3 C -0.103825 4 C -0.103825 5 C 0.008666 6 H 0.076568 7 H 0.065979 8 H 0.065979 9 H 0.076568 10 H 0.232751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.094774 2 C 0.085234 3 C -0.037846 4 C -0.037846 5 C 0.085234 Electronic spatial extent (au): = 306.1291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4860 YY= -27.2532 ZZ= -23.9637 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9184 YY= 1.3145 ZZ= 4.6039 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 12.3125 XYY= 0.0000 XXY= -0.0000 XXZ= 2.3056 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.7773 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6579 YYYY= -181.3933 ZZZZ= -153.3484 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -46.6235 XXZZ= -42.9666 YYZZ= -57.2331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.611355986808D+02 E-N=-8.108408209512D+02 KE= 2.093509338799D+02 Symmetry A1 KE= 1.260659663206D+02 Symmetry A2 KE= 2.358992767491D+00 Symmetry B1 KE= 5.100973691701D+00 Symmetry B2 KE= 7.582500110008D+01 Exact polarizability: 37.707 0.000 61.477 -0.000 -0.000 59.087 Approx polarizability: 54.202 0.000 94.231 -0.000 0.000 95.011 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 --- -0.0009 -0.0008 -0.0004 3.6259 3.9935 9.5356 Low frequencies --- 446.6609 627.9956 638.1026 Diagonal vibrational polarizability: 18.8140166 0.8986402 1.3778768 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 B1 Frequencies -- 446.6607 627.9956 638.1026 Red. masses -- 1.4252 3.0975 2.2851 Frc consts -- 0.1675 0.7197 0.5482 IR Inten -- 74.4860 0.0000 0.1654 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.00 -0.00 -0.00 0.00 0.00 0.17 0.00 -0.00 2 6 0.04 0.00 0.00 -0.15 0.00 -0.00 -0.18 -0.00 -0.00 3 6 0.01 -0.00 0.00 0.27 0.00 -0.00 0.10 0.00 0.00 4 6 0.01 -0.00 -0.00 -0.27 -0.00 0.00 0.10 0.00 0.00 5 6 0.04 0.00 0.00 0.15 0.00 0.00 -0.18 -0.00 0.00 6 1 0.12 0.00 0.00 0.42 -0.00 0.00 -0.46 0.00 0.00 7 1 -0.09 -0.00 -0.00 -0.48 0.00 0.00 -0.07 0.00 -0.00 8 1 -0.09 -0.00 0.00 0.48 0.00 -0.00 -0.07 0.00 0.00 9 1 0.12 0.00 0.00 -0.42 -0.00 -0.00 -0.46 -0.00 0.00 10 1 0.96 -0.00 -0.00 -0.00 0.00 0.00 0.68 0.00 -0.00 4 5 6 A2 B1 B1 Frequencies -- 680.6895 722.8944 824.1359 Red. masses -- 1.3060 1.1960 1.2405 Frc consts -- 0.3565 0.3682 0.4964 IR Inten -- 0.0000 169.4681 0.7216 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.00 0.04 -0.00 0.00 0.00 0.00 0.00 2 6 0.11 -0.00 -0.00 -0.08 0.00 -0.00 -0.07 0.00 0.00 3 6 0.03 0.00 -0.00 -0.03 0.00 -0.00 0.07 -0.00 0.00 4 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.07 -0.00 -0.00 5 6 -0.11 0.00 0.00 -0.08 -0.00 0.00 -0.07 -0.00 -0.00 6 1 0.63 -0.00 0.00 0.45 -0.00 -0.00 0.49 -0.00 0.00 7 1 0.29 -0.00 0.00 0.52 -0.00 -0.00 -0.48 0.00 -0.00 8 1 -0.29 0.00 0.00 0.52 0.00 -0.00 -0.48 -0.00 0.00 9 1 -0.63 -0.00 -0.00 0.45 0.00 0.00 0.49 0.00 -0.00 10 1 0.00 0.00 -0.00 0.19 -0.00 0.00 -0.15 -0.00 0.00 7 8 9 A2 B2 A1 Frequencies -- 864.3993 882.9643 904.3683 Red. masses -- 1.2991 5.2281 4.0182 Frc consts -- 0.5719 2.4015 1.9363 IR Inten -- 0.0000 1.7081 0.3727 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.12 -0.00 0.00 0.00 0.32 2 6 -0.04 0.00 0.00 0.00 0.17 0.16 -0.00 -0.24 -0.04 3 6 0.11 -0.00 0.00 -0.00 -0.24 0.26 -0.00 -0.03 -0.13 4 6 -0.11 -0.00 -0.00 0.00 -0.24 -0.26 0.00 0.03 -0.13 5 6 0.04 0.00 -0.00 -0.00 0.17 -0.16 -0.00 0.24 -0.04 6 1 -0.26 0.00 -0.00 0.00 0.31 0.15 0.00 0.09 -0.41 7 1 0.65 -0.00 -0.00 -0.00 -0.14 -0.35 -0.00 -0.35 0.15 8 1 -0.65 0.00 0.00 0.00 -0.14 0.35 0.00 0.35 0.15 9 1 0.26 0.00 -0.00 -0.00 0.31 -0.15 -0.00 -0.09 -0.41 10 1 0.00 -0.00 0.00 -0.00 -0.33 -0.00 0.00 -0.00 0.32 10 11 12 A1 B2 A1 Frequencies -- 1031.7009 1066.6720 1088.2124 Red. masses -- 1.4477 1.4038 1.6044 Frc consts -- 0.9079 0.9411 1.1194 IR Inten -- 32.5535 27.7718 8.6725 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.10 -0.00 0.07 0.00 0.00 -0.00 -0.04 2 6 0.00 0.05 -0.04 0.00 -0.10 -0.04 -0.00 -0.12 0.06 3 6 0.00 -0.10 0.03 -0.00 0.00 0.06 0.00 -0.08 -0.05 4 6 -0.00 0.10 0.03 -0.00 0.00 -0.06 -0.00 0.08 -0.05 5 6 0.00 -0.05 -0.04 0.00 -0.10 0.04 -0.00 0.12 0.06 6 1 -0.00 -0.18 -0.33 -0.00 0.01 0.31 0.00 0.30 0.45 7 1 0.00 0.51 -0.27 0.00 0.41 -0.37 0.00 0.35 -0.25 8 1 -0.00 -0.51 -0.27 0.00 0.41 0.37 -0.00 -0.35 -0.25 9 1 -0.00 0.18 -0.33 0.00 0.01 -0.31 0.00 -0.30 0.45 10 1 0.00 -0.00 0.10 0.00 0.41 0.00 -0.00 -0.00 -0.04 13 14 15 B2 A1 B2 Frequencies -- 1156.0019 1170.7348 1315.4711 Red. masses -- 1.2788 3.5310 1.3770 Frc consts -- 1.0068 2.8514 1.4040 IR Inten -- 1.8511 1.9528 0.8158 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.11 0.00 -0.00 -0.00 0.22 -0.00 0.01 0.00 2 6 -0.00 -0.04 0.06 0.00 0.16 0.05 0.00 -0.06 0.08 3 6 -0.00 -0.03 0.01 0.00 0.16 -0.18 0.00 0.07 0.04 4 6 0.00 -0.03 -0.01 -0.00 -0.16 -0.18 -0.00 0.07 -0.04 5 6 0.00 -0.04 -0.06 0.00 -0.16 0.05 -0.00 -0.06 -0.08 6 1 0.00 -0.21 -0.46 -0.00 -0.02 0.44 0.00 0.16 0.43 7 1 -0.00 -0.12 0.05 0.00 0.09 -0.41 -0.00 -0.39 0.29 8 1 -0.00 -0.12 -0.05 -0.00 -0.09 -0.41 0.00 -0.39 -0.29 9 1 0.00 -0.21 0.46 -0.00 0.02 0.44 -0.00 0.16 -0.43 10 1 0.00 0.66 0.00 0.00 -0.00 0.24 0.00 0.28 0.00 16 17 18 A1 B2 A1 Frequencies -- 1414.0532 1446.5744 1497.8667 Red. masses -- 4.1255 2.8985 2.6057 Frc consts -- 4.8603 3.5736 3.4445 IR Inten -- 3.9812 7.5584 9.2678 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.01 -0.00 0.27 -0.00 0.00 -0.00 -0.12 2 6 -0.00 -0.14 -0.12 0.00 -0.12 0.13 -0.00 -0.06 0.22 3 6 -0.00 0.29 0.15 -0.00 -0.01 -0.12 0.00 0.07 -0.08 4 6 0.00 -0.29 0.15 -0.00 -0.01 0.12 0.00 -0.07 -0.08 5 6 -0.00 0.14 -0.12 0.00 -0.12 -0.13 -0.00 0.06 0.22 6 1 0.00 0.17 -0.13 -0.00 -0.04 0.05 -0.00 -0.28 -0.54 7 1 0.00 0.42 -0.37 -0.00 0.12 0.03 0.00 0.07 -0.22 8 1 0.00 -0.42 -0.37 -0.00 0.12 -0.03 -0.00 -0.07 -0.22 9 1 0.00 -0.17 -0.13 0.00 -0.04 -0.05 -0.00 0.28 -0.54 10 1 -0.00 -0.00 -0.01 0.00 -0.90 -0.00 -0.00 0.00 -0.13 19 20 21 B2 B2 A1 Frequencies -- 1573.6971 3231.1546 3241.7042 Red. masses -- 2.9161 1.0888 1.0932 Frc consts -- 4.2549 6.6978 6.7684 IR Inten -- 2.1301 2.7003 2.7695 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.07 -0.18 -0.00 0.02 0.01 0.00 -0.03 -0.01 3 6 -0.00 0.08 0.19 0.00 -0.03 0.05 -0.00 0.03 -0.04 4 6 0.00 0.08 -0.19 0.00 -0.03 -0.05 -0.00 -0.03 -0.04 5 6 0.00 -0.07 0.18 -0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 -0.00 -0.27 -0.19 -0.00 -0.22 0.09 -0.00 -0.35 0.15 7 1 -0.00 -0.35 0.09 0.00 0.39 0.53 0.00 0.36 0.47 8 1 0.00 -0.35 -0.09 -0.00 0.39 -0.53 0.00 -0.36 0.47 9 1 0.00 -0.27 0.19 0.00 -0.22 -0.09 -0.00 0.35 0.15 10 1 -0.00 -0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 22 23 24 B2 A1 A1 Frequencies -- 3256.7762 3262.1812 3672.9475 Red. masses -- 1.0987 1.1058 1.0806 Frc consts -- 6.8663 6.9332 8.5893 IR Inten -- 2.1853 0.0296 67.7915 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 2 6 0.00 -0.05 -0.03 -0.00 0.05 0.02 0.00 -0.00 0.00 3 6 0.00 -0.01 0.02 -0.00 0.02 -0.03 0.00 0.00 0.00 4 6 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 5 6 -0.00 -0.05 0.03 -0.00 -0.05 0.02 -0.00 0.00 0.00 6 1 0.00 0.61 -0.27 0.00 0.54 -0.24 -0.00 -0.01 0.00 7 1 0.00 0.14 0.20 0.00 0.22 0.30 0.00 -0.00 -0.00 8 1 -0.00 0.14 -0.20 0.00 -0.22 0.30 -0.00 0.00 -0.00 9 1 -0.00 0.61 0.27 0.00 -0.54 -0.24 -0.00 0.01 0.00 10 1 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 67.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 196.662498 199.373876 396.036374 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.44042 0.43443 0.21870 Rotational constants (GHZ): 9.17684 9.05204 4.55701 Zero-point vibrational energy 215435.2 (Joules/Mol) 51.49026 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 642.65 903.55 918.09 979.36 1040.08 (Kelvin) 1185.75 1243.68 1270.39 1301.18 1484.39 1534.70 1565.69 1663.23 1684.43 1892.67 2034.51 2081.30 2155.10 2264.20 4648.91 4664.09 4685.77 4693.55 5284.55 Zero-point correction= 0.082055 (Hartree/Particle) Thermal correction to Energy= 0.086066 Thermal correction to Enthalpy= 0.087010 Thermal correction to Gibbs Free Energy= 0.056297 Sum of electronic and zero-point Energies= -210.152777 Sum of electronic and thermal Energies= -210.148766 Sum of electronic and thermal Enthalpies= -210.147821 Sum of electronic and thermal Free Energies= -210.178535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.007 14.957 64.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.526 Rotational 0.889 2.981 22.878 Vibrational 52.230 8.995 3.237 Vibration 1 0.806 1.368 0.806 Q Log10(Q) Ln(Q) Total Bot 0.127369D-25 -25.894935 -59.625291 Total V=0 0.704186D+12 11.847688 27.280309 Vib (Bot) 0.264674D-37 -37.577289 -86.524906 Vib (Bot) 1 0.384970D+00 -0.414573 -0.954590 Vib (V=0) 0.146330D+01 0.165333 0.380694 Vib (V=0) 1 0.113103D+01 0.053475 0.123131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215763D+08 7.333976 16.887104 Rotational 0.223038D+05 4.348378 10.012510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000124006 0.000000000 -0.000090035 2 6 0.000113881 -0.000000000 0.000218065 3 6 -0.000075561 -0.000000000 -0.000088141 4 6 -0.000107205 -0.000000000 -0.000044557 5 6 0.000242609 -0.000000000 0.000040767 6 1 -0.000074640 0.000000000 -0.000024125 7 1 0.000004111 0.000000000 0.000004350 8 1 0.000005409 0.000000000 0.000002562 9 1 -0.000046050 0.000000000 -0.000063502 10 1 0.000061452 -0.000000000 0.000044617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242609 RMS 0.000079504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097636 RMS 0.000037232 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 --- 0.00394 0.00993 0.01198 0.01199 0.02288 Eigenvalues --- 0.05277 0.05498 0.09383 0.09998 0.10345 Eigenvalues --- 0.11222 0.11242 0.22002 0.22920 0.32964 Eigenvalues --- 0.36204 0.37031 0.37121 0.37254 0.38556 Eigenvalues --- 0.40520 0.43896 0.48068 0.52709 Angle between quadratic step and forces= 31.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026771 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.48D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59310 0.00006 0.00000 0.00024 0.00024 2.59334 R2 2.59310 0.00006 0.00000 0.00024 0.00024 2.59334 R3 1.89992 -0.00008 0.00000 -0.00016 -0.00016 1.89975 R4 2.59700 -0.00009 0.00000 -0.00024 -0.00024 2.59676 R5 2.03560 0.00001 0.00000 0.00002 0.00002 2.03562 R6 2.68772 0.00001 0.00000 0.00002 0.00002 2.68774 R7 2.03748 0.00000 0.00000 0.00002 0.00002 2.03750 R8 2.59700 -0.00009 0.00000 -0.00024 -0.00024 2.59676 R9 2.03748 0.00000 0.00000 0.00002 0.00002 2.03750 R10 2.03560 0.00001 0.00000 0.00002 0.00002 2.03562 A1 1.91596 0.00001 0.00000 0.00004 0.00004 1.91599 A2 2.18361 -0.00000 0.00000 -0.00002 -0.00002 2.18360 A3 2.18361 -0.00000 0.00000 -0.00002 -0.00002 2.18360 A4 1.87962 -0.00004 0.00000 -0.00013 -0.00013 1.87948 A5 2.11782 -0.00006 0.00000 -0.00071 -0.00071 2.11711 A6 2.28575 0.00010 0.00000 0.00084 0.00084 2.28659 A7 1.87479 0.00003 0.00000 0.00011 0.00011 1.87491 A8 2.19376 -0.00001 0.00000 0.00008 0.00008 2.19384 A9 2.21463 -0.00002 0.00000 -0.00019 -0.00019 2.21444 A10 1.87479 0.00003 0.00000 0.00011 0.00011 1.87491 A11 2.21463 -0.00002 0.00000 -0.00019 -0.00019 2.21444 A12 2.19376 -0.00001 0.00000 0.00008 0.00008 2.19384 A13 1.87962 -0.00004 0.00000 -0.00013 -0.00013 1.87948 A14 2.11782 -0.00006 0.00000 -0.00071 -0.00071 2.11711 A15 2.28575 0.00010 0.00000 0.00084 0.00084 2.28659 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.797982D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3722 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3722 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0054 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3743 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4223 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0782 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3743 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.0782 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7764 -DE/DX = 0.0 ! ! A2 A(2,1,10) 125.1118 -DE/DX = 0.0 ! ! A3 A(5,1,10) 125.1118 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.6941 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3419 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 130.964 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 107.4178 -DE/DX = 0.0 ! ! A8 A(2,3,8) 125.6933 -DE/DX = 0.0 ! ! A9 A(4,3,8) 126.889 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.4178 -DE/DX = 0.0 ! ! A11 A(3,4,7) 126.889 -DE/DX = 0.0 ! ! A12 A(5,4,7) 125.6933 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.6941 -DE/DX = 0.0 ! ! A14 A(1,5,6) 121.3419 -DE/DX = -0.0001 ! ! A15 A(4,5,6) 130.964 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.732316D+00 0.186136D+01 0.620883D+01 x -0.592594D+00 -0.150622D+01 -0.502422D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.430255D+00 -0.109360D+01 -0.364785D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.527570D+02 0.781778D+01 0.869845D+01 aniso 0.226697D+02 0.335930D+01 0.373773D+01 xx 0.599121D+02 0.887806D+01 0.987818D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.377069D+02 0.558759D+01 0.621703D+01 zx -0.113582D+01 -0.168311D+00 -0.187271D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.606519D+02 0.898768D+01 0.100001D+02 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000003 -0.00000000 -0.06276740 6 -2.12123847 0.00000000 -1.55425268 6 -1.34386038 0.00000000 -4.03217556 6 1.34386031 -0.00000000 -4.03217556 6 2.12123840 -0.00000000 -1.55425268 1 3.98735407 -0.00000000 -0.74105133 1 2.56689104 -0.00000000 -5.66175347 1 -2.56689110 0.00000000 -5.66175347 1 -3.98735413 0.00000000 -0.74105133 1 -0.00000003 -0.00000000 1.83714769 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.732316D+00 0.186136D+01 0.620883D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.732316D+00 0.186136D+01 0.620883D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.527570D+02 0.781778D+01 0.869845D+01 aniso 0.226697D+02 0.335930D+01 0.373773D+01 xx 0.614765D+02 0.910988D+01 0.101361D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.377069D+02 0.558759D+01 0.621703D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.590875D+02 0.875586D+01 0.974221D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H5N1\BESSELMAN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H5N pyrrole\\0,1\N,0.0268778021,0.,0.0195147441\C,0.00 60463571,0.,1.3915673877\C,1.3088160355,0.,1.8290839023\C,2.1444431721 ,0.,0.6781672141\C,1.325055734,0.,-0.4251159598\H,1.5570180394,0.,-1.4 770395392\H,3.2224964409,0.,0.661094404\H,1.6263753548,0.,2.8594461735 \H,-0.9223625714,0.,1.9378334304\H,-0.7866903592,0.,-0.5711793\\Versio n=ES64L-G16RevC.01\State=1-A1\HF=-210.2348318\RMSD=2.359e-09\RMSF=7.95 0e-05\ZeroPoint=0.0820549\Thermal=0.0860663\ETot=-210.1487655\HTot=-21 0.1478214\GTot=-210.1785345\Dipole=-0.5925935,0.,-0.4302546\DipoleDeri v=-0.4830653,0.,-0.341493,0.,-0.2388439,0.,-0.3414931,0.,-0.2606661,0. 0217661,0.,0.2111835,0.,-0.1756428,0.,0.2982,0.,0.1798743,-0.0649514,0 .,-0.0728857,0.,-0.235027,0.,-0.0613524,0.,-0.0114979,-0.0561435,0.,-0 .0642205,0.,-0.235027,0.,-0.0757538,0.,-0.0203058,0.3146846,0.,0.20281 76,0.,-0.1756428,0.,0.1158011,0.,-0.1130442,0.0675263,0.,0.0060222,0., 0.1985651,0.,0.0188152,0.,-0.0363885,-0.0631048,0.,0.013599,0.,0.17656 7,0.,0.0203293,0.,0.0844747,0.0803154,0.,-0.0263723,0.,0.176567,0.,-0. 0331026,0.,-0.0589454,-0.019114,0.,0.0470276,0.,0.1985651,0.,0.0342347 ,0.,0.0502518,0.2020865,0.,0.0243215,0.,0.3099192,0.,0.0243215,0.,0.18 6247\Polar=59.9121491,0.,37.7069042,-1.13582,0.,60.651858\Quadrupole=2 .5787001,-4.4001737,1.8214735,0.,1.1627185,0.\PG=C02V [C2(N1H1),SGV(C4 H4)]\NImag=0\\0.83688830,0.,0.07325436,0.16310805,0.,0.73066330,-0.111 58409,0.,0.00645083,0.83140610,0.,-0.05125764,0.,0.,0.10971025,0.00913 662,0.,-0.29998062,-0.09836676,0.,0.61874818,-0.03631771,0.,-0.0653353 9,-0.34164705,0.,-0.07407139,0.61404230,0.,0.01377839,0.,0.,-0.0626684 7,0.,0.,0.11504405,-0.02244113,0.,-0.05645250,-0.09065686,0.,-0.131951 95,0.11842128,0.,0.78820136,-0.08036453,0.,-0.00809827,-0.05726690,0., 0.00302050,-0.16669720,0.,0.09115416,0.84123395,0.,0.01377839,0.,0.,0. 01154048,0.,0.,-0.05874108,0.,0.,0.11504405,-0.05099253,0.,-0.01240568 ,0.05934590,0.,0.02004071,0.06053048,0.,-0.21608992,0.04444139,0.,0.56 100971,-0.27733029,0.,0.06310817,-0.03914083,0.,0.05295181,0.03099069, 0.,-0.02571861,-0.20055274,0.,-0.12001561,0.58121492,0.,-0.05125764,0. ,0.,0.01614240,0.,0.,0.01154048,0.,0.,-0.06266847,0.,0.,0.10971025,0.0 6042238,0.,-0.13423443,0.02556959,0.,-0.06470957,0.03060678,0.,-0.0682 1688,-0.13660107,0.,-0.27304627,-0.01689759,0.,0.86893936,-0.00310473, 0.,0.03478731,-0.00664838,0.,-0.00140198,-0.00223001,0.,-0.00398278,0. 01294712,0.,-0.01458101,-0.07150948,0.,0.05207752,0.06827222,0.,-0.003 82630,0.,0.,0.00177232,0.,0.,0.00447556,0.,0.,0.00076984,0.,0.,-0.0199 8587,0.,0.,0.01793562,-0.00102712,0.,-0.00241179,0.00030182,0.,0.00120 116,-0.00284672,0.,-0.00254713,0.00945278,0.,-0.00935495,0.06144477,0. ,-0.34336770,-0.06813754,0.,0.35682558,-0.00067028,0.,-0.00204395,-0.0 0091025,0.,0.00192617,-0.00721323,0.,-0.00395198,-0.35130062,0.,0.0028 0259,-0.00863040,0.,0.00520378,0.00006156,0.,-0.00041628,0.36897773,0. ,0.00444106,0.,0.,0.00351684,0.,0.,-0.00116649,0.,0.,-0.02505493,0.,0. ,-0.00119468,0.,0.,-0.00309155,0.,0.,0.02105656,-0.00423633,0.,-0.0046 9544,0.00323253,0.,-0.00532167,0.02292774,0.,0.00804415,0.00522158,0., -0.05822834,-0.02296908,0.,0.00850012,0.00094553,0.,0.00023463,-0.0039 2555,0.,0.04922686,-0.00615853,0.,-0.00244920,0.00162756,0.,-0.0263093 5,-0.08396224,0.,-0.08183120,0.01216811,0.,0.01661664,-0.00337998,0.,0 .00403674,0.00100138,0.,0.00067641,0.00023322,0.,-0.00117557,0.0775693 4,0.,0.00444106,0.,0.,-0.00119468,0.,0.,-0.02505493,0.,0.,-0.00116649, 0.,0.,0.00351684,0.,0.,0.00124133,0.,0.,-0.00207356,0.,0.,0.02105656,- 0.00025682,0.,0.00079282,0.00186351,0.,-0.00175784,-0.08425019,0.,-0.3 2556672,-0.01026308,0.,-0.01133719,0.00273038,0.,-0.00285194,-0.000766 38,0.,-0.00044321,0.00034101,0.,0.00050498,0.09096509,0.,0.34063525,0. 00746113,0.,-0.00446766,-0.28388302,0.,0.13059948,-0.00872669,0.,0.016 51037,-0.00452740,0.,-0.00209863,0.00012474,0.,-0.00190370,0.00038792, 0.,-0.00008438,-0.00033121,0.,0.00111033,0.00037385,0.,-0.00051797,0.2 8904170,0.,-0.00382630,0.,0.,-0.01998587,0.,0.,0.00076984,0.,0.,0.0044 7556,0.,0.,0.00177232,0.,0.,0.00230858,0.,0.,0.00124133,0.,0.,-0.00309 155,0.,0.,0.01793562,0.03134677,0.,-0.01297765,0.12123222,0.,-0.130994 16,-0.00752342,0.,0.01231886,-0.00323469,0.,-0.00024974,-0.00360749,0. ,-0.00557196,0.00143043,0.,-0.00005039,-0.00033246,0.,0.00088938,0.000 84384,0.,-0.00007766,-0.14002620,0.,0.13605610,-0.32881926,0.,-0.18505 991,0.00804686,0.,0.00251491,0.00176114,0.,0.00249675,-0.00563978,0.,0 .00395078,-0.01178664,0.,-0.02251444,0.00082241,0.,0.00063627,-0.00021 653,0.,-0.00113118,0.00052730,0.,0.00015446,0.00007899,0.,-0.00012901, 0.33522551,0.,0.00047463,0.,0.,-0.00757563,0.,0.,0.00202266,0.,0.,0.00 202265,0.,0.,-0.00757563,0.,0.,-0.00159952,0.,0.,0.00232542,0.,0.,0.00 232542,0.,0.,-0.00159952,0.,0.,0.00917952,-0.18505991,0.,-0.20829800,- 0.02897277,0.,-0.00527424,0.00154084,0.,-0.00773928,0.00490670,0.,-0.0 0033835,0.00897325,0.,0.01455926,-0.00037109,0.,-0.00008619,0.00039667 ,0.,0.00084535,-0.00137339,0.,0.00010152,0.00087835,0.,0.00065723,0.19 908137,0.,0.20557271\\0.00012401,0.,0.00009004,-0.00011388,0.,-0.00021 806,0.00007556,0.,0.00008814,0.00010720,0.,0.00004456,-0.00024261,0.,- 0.00004077,0.00007464,0.,0.00002413,-0.00000411,0.,-0.00000435,-0.0000 0541,0.,-0.00000256,0.00004605,0.,0.00006350,-0.00006145,0.,-0.0000446 2\\\@ The archive entry for this job was punched. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 3 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 39.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 07:57:49 2024.