Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199559/Gau-600824.inp" -scrdir="/scratch/webmo-1704971/199559/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 600825. 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 18-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ------------------------------- C8H7ON3 alpha-azidoacetophenone ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 N 1 B14 2 A13 3 D12 0 N 15 B15 1 A14 2 D13 0 N 16 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.275 B14 1.52 B15 1.5 B16 1.17 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 144.46731 A16 109.47122 A17 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 180. D10 -180. D11 180. D12 180. D13 -46.06537 D14 -43.04042 D15 -60. D16 60. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.52 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(15,16) 1.5 estimate D2E/DX2 ! ! R19 R(16,17) 1.17 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(1,15,16) 109.4712 estimate D2E/DX2 ! ! A29 L(15,16,17,3,-1) 180.0 estimate D2E/DX2 ! ! A30 L(15,16,17,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -46.0654 estimate D2E/DX2 ! ! D8 D(18,1,15,16) -166.0654 estimate D2E/DX2 ! ! D9 D(19,1,15,16) 73.9346 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D12 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D13 D(14,2,3,8) -180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D17 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D19 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,8,9) -180.0 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D25 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -180.0 estimate D2E/DX2 ! ! D28 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D32 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D37 D(10,7,8,9) 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= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 -0.000000 3.734500 5 6 0 2.567332 -0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 0.000000 1.765000 11 1 0 4.744953 -0.000000 4.279500 12 1 0 2.567332 -0.000000 5.536750 13 1 0 0.389711 -0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 7 0 -1.433070 0.000000 -0.506667 16 7 0 -2.231552 -1.018420 0.251783 17 7 0 -2.854369 -1.812788 0.843374 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316192 15 N 1.520000 2.498506 3.948229 5.063832 6.367068 16 N 2.465847 2.770651 4.240791 5.086981 6.454783 17 N 3.484953 3.452377 4.793426 5.402273 6.757615 18 H 1.090000 2.163046 2.934438 4.272757 5.305265 19 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 O 5.146350 4.906957 3.717006 4.033371 5.863663 15 N 6.736678 5.943816 4.520153 4.127016 6.582434 16 N 7.039745 6.454839 5.087052 4.912432 7.211008 17 N 7.479208 7.052016 5.766292 5.726577 7.866720 18 H 5.328198 4.329453 2.975699 2.401608 4.819156 19 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 6.215367 4.976402 2.578783 0.000000 15 N 7.815073 7.247489 5.121516 2.704241 0.000000 16 N 8.119810 7.210919 4.912302 2.452861 1.500000 17 N 8.534803 7.396541 5.061346 2.851183 2.670000 18 H 6.344317 6.310303 4.728993 3.140998 2.145468 19 H 6.344317 6.310303 4.728993 3.140998 2.145468 16 17 18 19 16 N 0.000000 17 N 1.170000 0.000000 18 H 3.399631 4.483957 0.000000 19 H 2.816380 3.694927 1.779963 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449635 1.314670 -0.231948 2 6 0 0.672512 -0.010976 -0.333650 3 6 0 -0.853815 -0.026381 -0.129472 4 6 0 -1.572654 -1.252603 -0.223546 5 6 0 -2.984506 -1.266852 -0.034681 6 6 0 -3.677520 -0.054880 0.248258 7 6 0 -2.958681 1.171343 0.342332 8 6 0 -1.546829 1.185592 0.153467 9 1 0 -0.996787 2.123874 0.225451 10 1 0 -3.488962 2.098721 0.558831 11 1 0 -4.757842 -0.065783 0.392773 12 1 0 -3.534548 -2.205134 -0.106665 13 1 0 -1.042373 -2.179981 -0.440046 14 8 0 1.292794 -1.095753 -0.586895 15 7 0 2.927868 1.055147 -0.472523 16 7 0 3.361311 -0.140997 0.322063 17 7 0 3.699398 -1.073989 0.941840 18 1 0 1.076667 2.012883 -0.981277 19 1 0 1.312596 1.740843 0.761881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5377002 0.4810759 0.4247883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 605.8488244145 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 2.23D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.570702368 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13299 -14.48884 -14.42687 -14.37235 -10.29191 Alpha occ. eigenvalues -- -10.24115 -10.21868 -10.21433 -10.21127 -10.20924 Alpha occ. eigenvalues -- -10.20810 -10.20712 -1.10662 -1.03495 -0.89692 Alpha occ. eigenvalues -- -0.87191 -0.78621 -0.76708 -0.74084 -0.64921 Alpha occ. eigenvalues -- -0.63001 -0.58859 -0.54651 -0.53231 -0.50088 Alpha occ. eigenvalues -- -0.49548 -0.47990 -0.47948 -0.46805 -0.45360 Alpha occ. eigenvalues -- -0.45243 -0.44624 -0.42279 -0.39827 -0.38432 Alpha occ. eigenvalues -- -0.37195 -0.36684 -0.32367 -0.28149 -0.27777 Alpha occ. eigenvalues -- -0.27702 -0.24960 Alpha virt. eigenvalues -- -0.09030 -0.06827 -0.04640 -0.04378 -0.01188 Alpha virt. eigenvalues -- -0.00643 -0.00179 0.00771 0.01962 0.03272 Alpha virt. eigenvalues -- 0.03513 0.03591 0.05443 0.05907 0.06507 Alpha virt. eigenvalues -- 0.06840 0.07587 0.07866 0.09436 0.09463 Alpha virt. eigenvalues -- 0.10023 0.10582 0.11388 0.12312 0.12603 Alpha virt. eigenvalues -- 0.12907 0.13309 0.13896 0.14363 0.14738 Alpha virt. eigenvalues -- 0.15315 0.15653 0.16828 0.16919 0.17277 Alpha virt. eigenvalues -- 0.17986 0.18195 0.18549 0.19282 0.20142 Alpha virt. eigenvalues -- 0.20537 0.20760 0.21012 0.21465 0.21763 Alpha virt. eigenvalues -- 0.22243 0.22827 0.22921 0.24098 0.25232 Alpha virt. eigenvalues -- 0.25710 0.25927 0.26584 0.26998 0.27437 Alpha virt. eigenvalues -- 0.28417 0.28550 0.28822 0.29162 0.30473 Alpha virt. eigenvalues -- 0.31326 0.31772 0.32687 0.33220 0.34621 Alpha virt. eigenvalues -- 0.35068 0.38967 0.39163 0.41857 0.42675 Alpha virt. eigenvalues -- 0.43534 0.45721 0.46426 0.47237 0.48761 Alpha virt. eigenvalues -- 0.49083 0.50358 0.51684 0.52033 0.52435 Alpha virt. eigenvalues -- 0.53293 0.54531 0.55912 0.56346 0.57416 Alpha virt. eigenvalues -- 0.58559 0.59856 0.60269 0.60780 0.61304 Alpha virt. eigenvalues -- 0.62319 0.62909 0.63846 0.65486 0.66628 Alpha virt. eigenvalues -- 0.67473 0.67992 0.68635 0.68836 0.70427 Alpha virt. eigenvalues -- 0.71083 0.72915 0.73464 0.73726 0.75156 Alpha virt. eigenvalues -- 0.75868 0.77366 0.78007 0.78179 0.78462 Alpha virt. eigenvalues -- 0.79510 0.79941 0.80638 0.81060 0.81630 Alpha virt. eigenvalues -- 0.81931 0.83101 0.83848 0.84042 0.87438 Alpha virt. eigenvalues -- 0.89091 0.89728 0.91426 0.92597 0.93376 Alpha virt. eigenvalues -- 0.93751 0.97645 0.98848 0.99985 1.00360 Alpha virt. eigenvalues -- 1.02045 1.02997 1.04306 1.09459 1.10295 Alpha virt. eigenvalues -- 1.11314 1.12158 1.12824 1.14643 1.15995 Alpha virt. eigenvalues -- 1.16337 1.17772 1.18822 1.20888 1.21125 Alpha virt. eigenvalues -- 1.21861 1.23551 1.23868 1.26541 1.27459 Alpha virt. eigenvalues -- 1.27876 1.28560 1.29332 1.30077 1.31648 Alpha virt. eigenvalues -- 1.31856 1.32498 1.33729 1.36464 1.40414 Alpha virt. eigenvalues -- 1.42693 1.46303 1.47031 1.48689 1.49223 Alpha virt. eigenvalues -- 1.50274 1.51997 1.53207 1.55199 1.56799 Alpha virt. eigenvalues -- 1.57224 1.59018 1.63676 1.65404 1.66924 Alpha virt. eigenvalues -- 1.70026 1.74241 1.75307 1.78255 1.80612 Alpha virt. eigenvalues -- 1.83060 1.84575 1.87190 1.88948 1.93148 Alpha virt. eigenvalues -- 1.93847 1.96492 1.98767 2.00156 2.02176 Alpha virt. eigenvalues -- 2.05693 2.14120 2.16115 2.19619 2.25889 Alpha virt. eigenvalues -- 2.28119 2.28765 2.29609 2.30212 2.34939 Alpha virt. eigenvalues -- 2.41196 2.47150 2.52829 2.56118 2.59769 Alpha virt. eigenvalues -- 2.60762 2.61360 2.62339 2.69931 2.71672 Alpha virt. eigenvalues -- 2.72820 2.73556 2.75200 2.78459 2.78885 Alpha virt. eigenvalues -- 2.80517 2.80610 2.85744 2.89202 2.94286 Alpha virt. eigenvalues -- 2.94515 2.99594 3.03335 3.05294 3.05357 Alpha virt. eigenvalues -- 3.10574 3.13465 3.13897 3.17751 3.23015 Alpha virt. eigenvalues -- 3.26316 3.28957 3.29273 3.30069 3.30789 Alpha virt. eigenvalues -- 3.31492 3.32934 3.35992 3.36294 3.37905 Alpha virt. eigenvalues -- 3.38595 3.41517 3.45103 3.46509 3.48788 Alpha virt. eigenvalues -- 3.49451 3.51802 3.52426 3.52775 3.56056 Alpha virt. eigenvalues -- 3.56878 3.58543 3.59254 3.61682 3.62442 Alpha virt. eigenvalues -- 3.66122 3.66306 3.68632 3.70594 3.71432 Alpha virt. eigenvalues -- 3.72456 3.73528 3.74174 3.78693 3.79882 Alpha virt. eigenvalues -- 3.84980 3.86401 3.89875 3.90795 3.93172 Alpha virt. eigenvalues -- 3.94736 3.96343 3.97380 4.01265 4.02230 Alpha virt. eigenvalues -- 4.06384 4.10108 4.13046 4.19399 4.29501 Alpha virt. eigenvalues -- 4.41763 4.45450 4.49120 4.55308 4.64138 Alpha virt. eigenvalues -- 4.65306 4.66164 4.68835 4.70909 4.73149 Alpha virt. eigenvalues -- 4.77380 4.78567 4.81794 4.89759 4.95740 Alpha virt. eigenvalues -- 4.97269 5.00181 5.03928 5.09125 5.14734 Alpha virt. eigenvalues -- 5.15355 5.17167 5.24491 5.37477 5.46201 Alpha virt. eigenvalues -- 5.90389 6.02771 6.82664 6.89247 7.02032 Alpha virt. eigenvalues -- 7.25291 7.26228 23.65632 23.82134 23.89459 Alpha virt. eigenvalues -- 23.92139 23.97240 24.03521 24.06739 24.09482 Alpha virt. eigenvalues -- 35.27590 35.50323 35.76718 50.00320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.150336 -0.330483 -0.235351 -0.126535 -0.047384 -0.010495 2 C -0.330483 8.653677 -3.449209 0.358483 -0.371370 -0.034137 3 C -0.235351 -3.449209 9.765775 -0.415764 0.269188 -0.383124 4 C -0.126535 0.358483 -0.415764 7.668425 -0.855548 0.114610 5 C -0.047384 -0.371370 0.269188 -0.855548 6.342999 0.375510 6 C -0.010495 -0.034137 -0.383124 0.114610 0.375510 5.159707 7 C -0.056001 0.198159 -0.008357 -0.429839 0.260469 0.220426 8 C -0.033855 0.459481 -0.320406 -0.979988 -0.108776 0.293403 9 H -0.012809 0.023214 -0.099531 0.009860 0.000339 0.018045 10 H 0.001941 0.000946 0.025609 -0.000199 0.013313 -0.061917 11 H 0.000066 0.000657 0.001448 0.016414 -0.062976 0.419650 12 H 0.000117 0.006658 0.018573 -0.037931 0.408554 -0.069677 13 H 0.007491 0.025191 -0.106730 0.475440 -0.083676 0.026637 14 O -0.006970 0.322101 -0.089738 0.061257 0.053297 -0.003033 15 N 0.293548 -0.108469 0.098669 0.023187 -0.002993 0.000177 16 N 0.009850 0.027416 -0.009323 -0.009100 -0.006005 0.000916 17 N -0.187069 0.230255 -0.102313 -0.013990 0.002418 -0.000067 18 H 0.484920 -0.079514 0.000856 0.000354 -0.003618 -0.000361 19 H 0.278044 0.067145 -0.033228 0.016067 0.007498 -0.000035 7 8 9 10 11 12 1 C -0.056001 -0.033855 -0.012809 0.001941 0.000066 0.000117 2 C 0.198159 0.459481 0.023214 0.000946 0.000657 0.006658 3 C -0.008357 -0.320406 -0.099531 0.025609 0.001448 0.018573 4 C -0.429839 -0.979988 0.009860 -0.000199 0.016414 -0.037931 5 C 0.260469 -0.108776 0.000339 0.013313 -0.062976 0.408554 6 C 0.220426 0.293403 0.018045 -0.061917 0.419650 -0.069677 7 C 6.167172 -0.266081 -0.021589 0.386275 -0.061854 0.021578 8 C -0.266081 7.406461 0.404669 -0.029687 0.023135 -0.010905 9 H -0.021589 0.404669 0.577203 -0.004572 -0.000345 0.000087 10 H 0.386275 -0.029687 -0.004572 0.573741 -0.004587 -0.000332 11 H -0.061854 0.023135 -0.000345 -0.004587 0.571520 -0.004582 12 H 0.021578 -0.010905 0.000087 -0.000332 -0.004582 0.569856 13 H -0.008842 0.001970 -0.000292 0.000076 -0.000297 -0.004383 14 O -0.006000 -0.111158 0.000340 0.000020 0.000003 0.000089 15 N -0.005577 -0.043699 0.000539 -0.000008 -0.000000 0.000000 16 N 0.003329 0.021696 -0.000331 0.000001 0.000000 -0.000001 17 N 0.005336 0.036924 -0.000042 0.000001 -0.000000 0.000002 18 H 0.000704 -0.017347 -0.000519 0.000002 0.000000 -0.000000 19 H 0.006998 0.007751 -0.000236 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.007491 -0.006970 0.293548 0.009850 -0.187069 0.484920 2 C 0.025191 0.322101 -0.108469 0.027416 0.230255 -0.079514 3 C -0.106730 -0.089738 0.098669 -0.009323 -0.102313 0.000856 4 C 0.475440 0.061257 0.023187 -0.009100 -0.013990 0.000354 5 C -0.083676 0.053297 -0.002993 -0.006005 0.002418 -0.003618 6 C 0.026637 -0.003033 0.000177 0.000916 -0.000067 -0.000361 7 C -0.008842 -0.006000 -0.005577 0.003329 0.005336 0.000704 8 C 0.001970 -0.111158 -0.043699 0.021696 0.036924 -0.017347 9 H -0.000292 0.000340 0.000539 -0.000331 -0.000042 -0.000519 10 H 0.000076 0.000020 -0.000008 0.000001 0.000001 0.000002 11 H -0.000297 0.000003 -0.000000 0.000000 -0.000000 0.000000 12 H -0.004383 0.000089 0.000000 -0.000001 0.000002 -0.000000 13 H 0.523421 0.007952 0.000018 -0.000020 0.000082 0.000021 14 O 0.007952 8.255118 0.036162 -0.028649 -0.067293 0.000339 15 N 0.000018 0.036162 7.321183 0.679860 -0.795044 -0.027577 16 N -0.000020 -0.028649 0.679860 6.598890 -0.471642 -0.004423 17 N 0.000082 -0.067293 -0.795044 -0.471642 8.167868 -0.006124 18 H 0.000021 0.000339 -0.027577 -0.004423 -0.006124 0.534568 19 H 0.000012 0.001039 -0.048702 0.002565 0.016294 -0.041617 19 1 C 0.278044 2 C 0.067145 3 C -0.033228 4 C 0.016067 5 C 0.007498 6 C -0.000035 7 C 0.006998 8 C 0.007751 9 H -0.000236 10 H -0.000001 11 H 0.000000 12 H -0.000001 13 H 0.000012 14 O 0.001039 15 N -0.048702 16 N 0.002565 17 N 0.016294 18 H -0.041617 19 H 0.569113 Mulliken charges: 1 1 C -0.179362 2 C -0.000200 3 C 1.072954 4 C 0.124797 5 C -0.191237 6 C -0.066235 7 C -0.406305 8 C -0.733588 9 H 0.105970 10 H 0.099379 11 H 0.101748 12 H 0.102297 13 H 0.135928 14 O -0.424875 15 N -0.421275 16 N 0.184973 17 N 0.184405 18 H 0.159334 19 H 0.151294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131266 2 C -0.000200 3 C 1.072954 4 C 0.260725 5 C -0.088941 6 C 0.035513 7 C -0.306926 8 C -0.627619 14 O -0.424875 15 N -0.421275 16 N 0.184973 17 N 0.184405 Electronic spatial extent (au): = 2477.2628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4431 Y= 1.8421 Z= 1.1077 Tot= 4.9358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.6251 YY= -66.1925 ZZ= -73.1143 XY= 1.0802 XZ= 1.6991 YZ= 0.9152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6478 YY= 3.7848 ZZ= -3.1370 XY= 1.0802 XZ= 1.6991 YZ= 0.9152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.6784 YYY= -0.3193 ZZZ= -1.3124 XYY= -16.4765 XXY= -12.0198 XXZ= 11.7827 XZZ= 9.6939 YZZ= 1.4215 YYZ= -0.6673 XYZ= 0.2316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2582.6799 YYYY= -509.0821 ZZZZ= -158.5231 XXXY= -37.2878 XXXZ= -15.2983 YYYX= -2.2224 YYYZ= 6.1996 ZZZX= 7.5217 ZZZY= 0.3614 XXYY= -545.4389 XXZZ= -519.8965 YYZZ= -118.9204 XXYZ= 29.1791 YYXZ= -2.3813 ZZXY= -0.2453 N-N= 6.058488244145D+02 E-N=-2.489328450162D+03 KE= 5.451078622845D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039249662 -0.018957737 0.020972582 2 6 -0.037789643 0.004888122 0.056777584 3 6 -0.003419598 -0.000486866 -0.006952580 4 6 0.022193375 -0.000036186 -0.003356221 5 6 -0.003021148 0.000057808 -0.025657512 6 6 -0.020325405 -0.000023162 -0.013021926 7 6 -0.020344718 0.000116095 0.010172939 8 6 0.005879889 0.000141805 0.024299863 9 1 0.001853796 -0.000166660 0.005614145 10 1 -0.004461783 0.000007348 0.002423857 11 1 -0.004143358 -0.000023718 -0.002665099 12 1 -0.000386496 0.000016942 -0.005177686 13 1 0.003765139 -0.000008996 -0.005076575 14 8 0.076400771 0.002125131 -0.035560910 15 7 -0.037013871 -0.051162794 0.032535406 16 7 0.007526111 -0.019039241 0.019718263 17 7 0.054781006 0.081566124 -0.069222288 18 1 -0.007972841 0.001666503 -0.005384428 19 1 0.005728435 -0.000680519 -0.000439416 ------------------------------------------------------------------- Cartesian Forces: Max 0.081566124 RMS 0.025703750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119541743 RMS 0.022343802 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.01295 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04337 0.04337 Eigenvalues --- 0.06051 0.07157 0.11050 0.13774 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22106 0.23483 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.30367 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 Eigenvalues --- 1.21467 RFO step: Lambda=-8.16720954D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.12791195 RMS(Int)= 0.00778098 Iteration 2 RMS(Cart)= 0.01180055 RMS(Int)= 0.00048758 Iteration 3 RMS(Cart)= 0.00006785 RMS(Int)= 0.00048683 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00182 0.00000 0.00327 0.00327 2.91345 R2 2.87238 -0.01819 0.00000 -0.03114 -0.03114 2.84124 R3 2.05980 -0.00060 0.00000 -0.00093 -0.00093 2.05888 R4 2.05980 0.00340 0.00000 0.00522 0.00522 2.06502 R5 2.91018 -0.02911 0.00000 -0.05234 -0.05234 2.85784 R6 2.40940 -0.08395 0.00000 -0.06687 -0.06687 2.34253 R7 2.69191 -0.02594 0.00000 -0.03412 -0.03413 2.65779 R8 2.69191 -0.02248 0.00000 -0.02950 -0.02950 2.66241 R9 2.69191 -0.03195 0.00000 -0.04225 -0.04224 2.64967 R10 2.05980 -0.00580 0.00000 -0.00890 -0.00890 2.05090 R11 2.69191 -0.02690 0.00000 -0.03572 -0.03571 2.65620 R12 2.05980 -0.00518 0.00000 -0.00795 -0.00795 2.05185 R13 2.69191 -0.02901 0.00000 -0.03844 -0.03844 2.65348 R14 2.05980 -0.00492 0.00000 -0.00755 -0.00755 2.05225 R15 2.69191 -0.03064 0.00000 -0.04040 -0.04040 2.65151 R16 2.05980 -0.00508 0.00000 -0.00779 -0.00779 2.05201 R17 2.05980 -0.00561 0.00000 -0.00862 -0.00862 2.05118 R18 2.83459 -0.10065 0.00000 -0.16376 -0.16376 2.67083 R19 2.21098 -0.11954 0.00000 -0.06083 -0.06083 2.15015 A1 1.91063 0.05276 0.00000 0.11883 0.11824 2.02887 A2 1.91063 -0.01171 0.00000 -0.02864 -0.02725 1.88339 A3 1.91063 -0.00882 0.00000 -0.00629 -0.00818 1.90246 A4 1.91063 -0.02501 0.00000 -0.06905 -0.06835 1.84228 A5 1.91063 -0.01004 0.00000 -0.00657 -0.00903 1.90160 A6 1.91063 0.00284 0.00000 -0.00827 -0.00920 1.90144 A7 2.09440 -0.00836 0.00000 -0.01663 -0.01663 2.07776 A8 2.09440 0.01310 0.00000 0.02605 0.02605 2.12044 A9 2.09440 -0.00474 0.00000 -0.00943 -0.00943 2.08496 A10 2.09440 -0.00566 0.00000 -0.01150 -0.01149 2.08290 A11 2.09440 0.00699 0.00000 0.01366 0.01367 2.10807 A12 2.09440 -0.00133 0.00000 -0.00216 -0.00218 2.09222 A13 2.09440 -0.00031 0.00000 -0.00060 -0.00060 2.09379 A14 2.09440 -0.00243 0.00000 -0.00677 -0.00677 2.08763 A15 2.09440 0.00274 0.00000 0.00737 0.00737 2.10176 A16 2.09440 0.00088 0.00000 0.00145 0.00146 2.09585 A17 2.09440 -0.00084 0.00000 -0.00181 -0.00182 2.09258 A18 2.09440 -0.00004 0.00000 0.00036 0.00036 2.09475 A19 2.09440 0.00103 0.00000 0.00167 0.00168 2.09608 A20 2.09440 -0.00027 0.00000 -0.00017 -0.00018 2.09422 A21 2.09440 -0.00076 0.00000 -0.00150 -0.00151 2.09289 A22 2.09440 -0.00068 0.00000 -0.00164 -0.00164 2.09275 A23 2.09440 0.00048 0.00000 0.00119 0.00119 2.09559 A24 2.09440 0.00021 0.00000 0.00045 0.00045 2.09485 A25 2.09440 0.00040 0.00000 0.00129 0.00128 2.09567 A26 2.09440 0.00171 0.00000 0.00457 0.00457 2.09897 A27 2.09440 -0.00211 0.00000 -0.00586 -0.00585 2.08854 A28 1.91063 0.00031 0.00000 0.00061 0.00061 1.91124 A29 3.14159 0.02757 0.00000 0.14542 0.14542 3.28701 A30 3.14159 -0.00084 0.00000 -0.00444 -0.00444 3.13715 D1 3.14159 0.00627 0.00000 0.02665 0.02741 -3.11419 D2 -0.00000 0.00547 0.00000 0.02036 0.02107 0.02107 D3 -1.04720 0.00077 0.00000 -0.00270 -0.00286 -1.05006 D4 2.09440 -0.00004 0.00000 -0.00898 -0.00919 2.08520 D5 1.04720 -0.00834 0.00000 -0.03421 -0.03473 1.01246 D6 -2.09440 -0.00914 0.00000 -0.04050 -0.04107 -2.13546 D7 -0.80399 -0.01132 0.00000 -0.07755 -0.07916 -0.88315 D8 -2.89839 -0.01397 0.00000 -0.07295 -0.07128 -2.96966 D9 1.29040 0.00403 0.00000 -0.01651 -0.01658 1.27383 D10 -3.14159 -0.00048 0.00000 -0.00372 -0.00368 3.13791 D11 0.00000 -0.00039 0.00000 -0.00314 -0.00310 -0.00310 D12 0.00000 0.00032 0.00000 0.00256 0.00252 0.00252 D13 -3.14159 0.00041 0.00000 0.00315 0.00311 -3.13849 D14 3.14159 0.00011 0.00000 0.00073 0.00072 -3.14087 D15 -0.00000 0.00007 0.00000 0.00048 0.00048 0.00048 D16 -0.00000 0.00002 0.00000 0.00014 0.00014 0.00014 D17 3.14159 -0.00001 0.00000 -0.00010 -0.00010 3.14149 D18 -3.14159 -0.00011 0.00000 -0.00075 -0.00076 3.14083 D19 0.00000 -0.00015 0.00000 -0.00099 -0.00099 -0.00099 D20 0.00000 -0.00003 0.00000 -0.00017 -0.00017 -0.00017 D21 -3.14159 -0.00006 0.00000 -0.00040 -0.00040 3.14119 D22 -0.00000 -0.00001 0.00000 -0.00009 -0.00009 -0.00009 D23 3.14159 -0.00002 0.00000 -0.00012 -0.00012 3.14148 D24 3.14159 0.00002 0.00000 0.00015 0.00015 -3.14144 D25 -0.00000 0.00002 0.00000 0.00013 0.00013 0.00013 D26 -0.00000 0.00001 0.00000 0.00007 0.00007 0.00007 D27 -3.14159 0.00001 0.00000 0.00009 0.00009 -3.14150 D28 3.14159 0.00001 0.00000 0.00009 0.00009 -3.14150 D29 0.00000 0.00002 0.00000 0.00012 0.00012 0.00012 D30 0.00000 -0.00001 0.00000 -0.00010 -0.00009 -0.00009 D31 3.14159 0.00001 0.00000 0.00007 0.00007 -3.14152 D32 3.14159 -0.00002 0.00000 -0.00012 -0.00012 3.14147 D33 -0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D34 -0.00000 0.00002 0.00000 0.00014 0.00014 0.00014 D35 3.14159 0.00006 0.00000 0.00038 0.00038 -3.14122 D36 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D37 -0.00000 0.00003 0.00000 0.00021 0.00021 0.00021 Item Value Threshold Converged? Maximum Force 0.119542 0.000450 NO RMS Force 0.022344 0.000300 NO Maximum Displacement 0.806188 0.001800 NO RMS Displacement 0.124744 0.001200 NO Predicted change in Energy=-4.042597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039021 -0.043901 0.117676 2 6 0 -0.001774 -0.015385 1.658695 3 6 0 1.337668 -0.002988 2.360697 4 6 0 1.378877 0.027535 3.766202 5 6 0 2.613589 0.040217 4.430534 6 6 0 3.810392 0.022351 3.693606 7 6 0 3.772815 -0.008158 2.290280 8 6 0 2.538242 -0.020922 1.623634 9 1 0 2.513763 -0.044870 0.538734 10 1 0 4.697668 -0.022015 1.721436 11 1 0 4.765870 0.032121 4.209716 12 1 0 2.644085 0.063894 5.515642 13 1 0 0.451457 0.041357 4.329723 14 8 0 -1.042828 0.004233 2.331349 15 7 0 -1.402683 -0.018043 -0.515043 16 7 0 -2.214737 -1.014198 0.072986 17 7 0 -2.968739 -1.793887 0.416757 18 1 0 0.468924 0.848583 -0.246324 19 1 0 0.499196 -0.927130 -0.234974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541733 0.000000 3 C 2.632127 1.512305 0.000000 4 C 3.915007 2.519846 1.406440 0.000000 5 C 5.064007 3.811339 2.431885 1.402145 0.000000 6 C 5.254488 4.321446 2.809208 2.432604 1.405602 7 C 4.387662 3.827071 2.436170 2.812571 2.434508 8 C 2.985084 2.540264 1.408887 2.436611 2.808576 9 H 2.587276 2.753743 2.168986 3.421952 3.894009 10 H 5.000875 4.699865 3.420324 3.898448 3.418548 11 H 6.311700 5.407439 3.895211 3.415911 2.163594 12 H 6.028990 4.677916 3.415388 2.159309 1.085795 13 H 4.241365 2.709802 2.159722 1.085290 2.164481 14 O 2.431110 1.239614 2.380687 2.814960 4.216308 15 N 1.503521 2.586057 3.972359 5.105704 6.371230 16 N 2.382690 2.899880 4.344623 5.257292 6.588835 17 N 3.425659 3.675372 5.052856 5.782570 7.115949 18 H 1.089510 2.144084 2.876882 4.195533 5.208267 19 H 1.092764 2.160609 2.880032 4.206499 5.212810 6 7 8 9 10 6 C 0.000000 7 C 1.404160 0.000000 8 C 2.430025 1.403121 0.000000 9 H 3.411595 2.157423 1.085440 0.000000 10 H 2.163026 1.085877 2.161640 2.483696 0.000000 11 H 1.086003 2.161484 3.413643 4.307438 2.489803 12 H 2.163750 3.417921 3.894371 4.979802 4.315158 13 H 3.418691 3.897845 3.417816 4.316495 4.983722 14 O 5.040815 4.815833 3.650418 3.983116 5.772865 15 N 6.700038 5.886911 4.483843 4.055825 6.497395 16 N 7.105315 6.463690 5.097246 4.849250 7.175176 17 N 7.745519 7.221320 5.909889 5.756019 7.975933 18 H 5.231741 4.252536 2.921448 2.365573 4.744712 19 H 5.224871 4.235327 2.904023 2.331413 4.719527 11 12 13 14 15 11 H 0.000000 12 H 2.491671 0.000000 13 H 4.316091 2.492896 0.000000 14 O 6.104917 4.872023 2.495549 0.000000 15 N 7.770258 7.263072 5.187786 2.869136 0.000000 16 N 8.181454 7.375157 5.132504 2.740580 1.413341 17 N 8.805964 7.807289 5.511548 3.256997 2.544484 18 H 6.243929 6.208648 4.646733 3.105273 2.079944 19 H 6.235378 6.217095 4.666552 3.135489 2.126505 16 17 18 19 16 N 0.000000 17 N 1.137810 0.000000 18 H 3.282370 4.386325 0.000000 19 H 2.732737 3.633537 1.776007 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442100 1.132125 -0.287874 2 6 0 0.603493 -0.161077 -0.324027 3 6 0 -0.891919 -0.072518 -0.116743 4 6 0 -1.663502 -1.247857 -0.152946 5 6 0 -3.051139 -1.180795 0.036735 6 6 0 -3.672180 0.059672 0.263159 7 6 0 -2.904792 1.235014 0.299941 8 6 0 -1.516055 1.169991 0.110386 9 1 0 -0.926592 2.080946 0.139949 10 1 0 -3.385036 2.193066 0.474960 11 1 0 -4.747044 0.109840 0.409967 12 1 0 -3.645738 -2.088872 0.008451 13 1 0 -1.178317 -2.202685 -0.328314 14 8 0 1.126659 -1.266712 -0.525299 15 7 0 2.916463 0.975695 -0.537595 16 7 0 3.432364 -0.037676 0.301726 17 7 0 3.996570 -0.792124 0.939763 18 1 0 1.079902 1.788544 -1.078418 19 1 0 1.295743 1.624268 0.676754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7016104 0.4664295 0.4167880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.5926853478 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.92D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999209 0.039137 -0.006129 0.003386 Ang= 4.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.610675238 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020780362 -0.007273022 0.003968314 2 6 -0.023621190 0.003715070 0.029384998 3 6 -0.000985159 -0.000527034 -0.009390084 4 6 0.010570586 -0.000044987 0.000420010 5 6 -0.001921567 -0.000188774 -0.010961628 6 6 -0.008366177 -0.000119501 -0.005101038 7 6 -0.008219372 0.000184077 0.004326472 8 6 0.003964166 0.000323082 0.011420412 9 1 0.001368789 -0.000014886 0.002592038 10 1 -0.001731531 0.000035665 0.001005247 11 1 -0.001629417 -0.000033888 -0.000936349 12 1 -0.000150216 -0.000030927 -0.001971485 13 1 0.001173052 -0.000071045 -0.002846028 14 8 0.029996149 -0.002193320 -0.025869301 15 7 -0.039229482 -0.058296645 0.044354925 16 7 0.026379150 0.028449299 -0.019328668 17 7 0.030128123 0.035594246 -0.017490145 18 1 -0.001635320 0.000116979 -0.003864591 19 1 0.004689780 0.000375612 0.000286899 ------------------------------------------------------------------- Cartesian Forces: Max 0.058296645 RMS 0.016488630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092925453 RMS 0.012894267 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.00D-02 DEPred=-4.04D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7422D-01 Trust test= 9.89D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00246 0.01293 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04331 0.04707 Eigenvalues --- 0.05540 0.07127 0.11942 0.13879 0.15828 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16776 Eigenvalues --- 0.22000 0.22000 0.23490 0.24531 0.25000 Eigenvalues --- 0.25000 0.25117 0.27638 0.28594 0.30438 Eigenvalues --- 0.32552 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35073 0.38322 0.38503 Eigenvalues --- 0.41788 0.41790 0.41790 0.47475 0.75343 Eigenvalues --- 1.21966 RFO step: Lambda=-4.63424758D-02 EMin= 2.36073607D-03 Quartic linear search produced a step of 1.02515. Iteration 1 RMS(Cart)= 0.08577162 RMS(Int)= 0.03716624 Iteration 2 RMS(Cart)= 0.02748598 RMS(Int)= 0.01546794 Iteration 3 RMS(Cart)= 0.01822561 RMS(Int)= 0.00059389 Iteration 4 RMS(Cart)= 0.00006415 RMS(Int)= 0.00059262 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91345 -0.00792 0.00336 -0.04937 -0.04602 2.86744 R2 2.84124 -0.01873 -0.03192 -0.08144 -0.11337 2.72788 R3 2.05888 0.00062 -0.00095 0.00378 0.00283 2.06171 R4 2.06502 0.00191 0.00535 0.00570 0.01105 2.07608 R5 2.85784 -0.01055 -0.05365 -0.02225 -0.07591 2.78194 R6 2.34253 -0.03926 -0.06855 -0.05487 -0.12342 2.21911 R7 2.65779 -0.00928 -0.03499 -0.01500 -0.05000 2.60778 R8 2.66241 -0.00813 -0.03025 -0.01326 -0.04354 2.61887 R9 2.64967 -0.01345 -0.04331 -0.02735 -0.07064 2.57903 R10 2.05090 -0.00248 -0.00912 -0.00584 -0.01496 2.03594 R11 2.65620 -0.01129 -0.03661 -0.02306 -0.05963 2.59657 R12 2.05185 -0.00198 -0.00815 -0.00402 -0.01216 2.03969 R13 2.65348 -0.01212 -0.03940 -0.02455 -0.06394 2.58954 R14 2.05225 -0.00188 -0.00774 -0.00382 -0.01157 2.04068 R15 2.65151 -0.01240 -0.04142 -0.02394 -0.06537 2.58615 R16 2.05201 -0.00200 -0.00799 -0.00426 -0.01225 2.03976 R17 2.05118 -0.00262 -0.00883 -0.00674 -0.01557 2.03561 R18 2.67083 -0.09293 -0.16788 -0.37076 -0.53864 2.13219 R19 2.15015 -0.04964 -0.06236 -0.04095 -0.10332 2.04683 A1 2.02887 -0.00049 0.12121 -0.10035 0.01988 2.04875 A2 1.88339 0.00332 -0.02793 0.05420 0.02791 1.91130 A3 1.90246 -0.00108 -0.00838 -0.00330 -0.01424 1.88822 A4 1.84228 -0.00478 -0.07007 0.00359 -0.06542 1.77686 A5 1.90160 0.00448 -0.00926 0.05462 0.04265 1.94425 A6 1.90144 -0.00170 -0.00943 -0.00485 -0.01480 1.88664 A7 2.07776 -0.00231 -0.01705 -0.00202 -0.01925 2.05852 A8 2.12044 -0.00525 0.02670 -0.05540 -0.02886 2.09158 A9 2.08496 0.00756 -0.00967 0.05765 0.04778 2.13274 A10 2.08290 -0.00446 -0.01178 -0.02081 -0.03256 2.05034 A11 2.10807 0.00689 0.01401 0.03429 0.04833 2.15639 A12 2.09222 -0.00243 -0.00223 -0.01348 -0.01577 2.07645 A13 2.09379 0.00087 -0.00062 0.00689 0.00627 2.10006 A14 2.08763 -0.00230 -0.00694 -0.01479 -0.02173 2.06590 A15 2.10176 0.00144 0.00755 0.00791 0.01546 2.11722 A16 2.09585 0.00053 0.00149 0.00145 0.00299 2.09884 A17 2.09258 -0.00036 -0.00186 -0.00066 -0.00254 2.09004 A18 2.09475 -0.00017 0.00037 -0.00079 -0.00045 2.09431 A19 2.09608 0.00017 0.00173 -0.00163 0.00015 2.09623 A20 2.09422 -0.00004 -0.00018 0.00070 0.00049 2.09471 A21 2.09289 -0.00014 -0.00154 0.00093 -0.00064 2.09225 A22 2.09275 -0.00003 -0.00168 0.00057 -0.00111 2.09164 A23 2.09559 0.00007 0.00122 -0.00012 0.00110 2.09668 A24 2.09485 -0.00004 0.00046 -0.00045 0.00001 2.09486 A25 2.09567 0.00089 0.00131 0.00620 0.00747 2.10314 A26 2.09897 0.00090 0.00469 0.00493 0.00964 2.10861 A27 2.08854 -0.00179 -0.00600 -0.01114 -0.01711 2.07143 A28 1.91124 -0.00161 0.00063 -0.01115 -0.01052 1.90072 A29 3.28701 0.00821 0.14908 -0.02347 0.12561 3.41263 A30 3.13715 -0.00241 -0.00455 -0.04655 -0.05110 3.08605 D1 -3.11419 0.00301 0.02810 0.01627 0.04546 -3.06872 D2 0.02107 0.00371 0.02160 0.05740 0.07941 0.10048 D3 -1.05006 -0.00099 -0.00293 -0.00279 -0.00559 -1.05564 D4 2.08520 -0.00029 -0.00942 0.03833 0.02836 2.11356 D5 1.01246 -0.00174 -0.03561 0.02017 -0.01564 0.99683 D6 -2.13546 -0.00104 -0.04210 0.06129 0.01831 -2.11715 D7 -0.88315 -0.00092 -0.08115 0.11502 0.03168 -0.85148 D8 -2.96966 -0.00137 -0.07307 0.10396 0.03241 -2.93726 D9 1.27383 0.00094 -0.01699 0.08117 0.06485 1.33867 D10 3.13791 0.00031 -0.00378 0.02087 0.01759 -3.12769 D11 -0.00310 0.00038 -0.00317 0.02200 0.01933 0.01624 D12 0.00252 -0.00033 0.00258 -0.01899 -0.01692 -0.01440 D13 -3.13849 -0.00026 0.00319 -0.01787 -0.01517 3.12953 D14 -3.14087 0.00007 0.00074 0.00112 0.00181 -3.13906 D15 0.00048 0.00005 0.00049 0.00085 0.00131 0.00179 D16 0.00014 0.00001 0.00014 0.00002 0.00017 0.00031 D17 3.14149 -0.00001 -0.00010 -0.00025 -0.00033 3.14116 D18 3.14083 -0.00008 -0.00078 -0.00125 -0.00207 3.13877 D19 -0.00099 -0.00008 -0.00102 -0.00087 -0.00192 -0.00291 D20 -0.00017 -0.00001 -0.00017 -0.00012 -0.00029 -0.00046 D21 3.14119 -0.00002 -0.00041 0.00026 -0.00014 3.14105 D22 -0.00009 -0.00001 -0.00009 -0.00006 -0.00017 -0.00026 D23 3.14148 -0.00001 -0.00012 -0.00011 -0.00023 3.14124 D24 -3.14144 0.00001 0.00016 0.00021 0.00036 -3.14108 D25 0.00013 0.00001 0.00013 0.00016 0.00029 0.00042 D26 0.00007 0.00001 0.00007 0.00020 0.00028 0.00035 D27 -3.14150 0.00001 0.00010 0.00004 0.00014 -3.14136 D28 -3.14150 0.00001 0.00010 0.00025 0.00034 -3.14116 D29 0.00012 0.00001 0.00012 0.00009 0.00021 0.00033 D30 -0.00009 -0.00001 -0.00010 -0.00030 -0.00040 -0.00049 D31 -3.14152 -0.00000 0.00007 -0.00027 -0.00020 3.14146 D32 3.14147 -0.00001 -0.00012 -0.00014 -0.00026 3.14121 D33 0.00004 -0.00000 0.00005 -0.00011 -0.00007 -0.00002 D34 0.00014 0.00002 0.00015 0.00026 0.00041 0.00055 D35 -3.14122 0.00002 0.00039 -0.00011 0.00026 -3.14096 D36 3.14157 0.00001 -0.00002 0.00023 0.00021 -3.14140 D37 0.00021 0.00001 0.00022 -0.00015 0.00007 0.00028 Item Value Threshold Converged? Maximum Force 0.092925 0.000450 NO RMS Force 0.012894 0.000300 NO Maximum Displacement 0.582242 0.001800 NO RMS Displacement 0.113107 0.001200 NO Predicted change in Energy=-4.028616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060984 -0.140204 0.195805 2 6 0 0.004275 -0.086796 1.710842 3 6 0 1.332972 -0.038529 2.342839 4 6 0 1.381441 -0.007177 3.721611 5 6 0 2.582473 0.041077 4.367966 6 6 0 3.754396 0.058555 3.650824 7 6 0 3.722626 0.027981 2.281207 8 6 0 2.520586 -0.020606 1.628819 9 1 0 2.517389 -0.044621 0.551892 10 1 0 4.642988 0.041821 1.717435 11 1 0 4.702606 0.096544 4.166190 12 1 0 2.609564 0.065625 5.446705 13 1 0 0.452366 -0.021075 4.266920 14 8 0 -0.987128 -0.113109 2.339663 15 7 0 -1.368329 -0.093904 -0.414511 16 7 0 -2.037688 -0.843926 0.097834 17 7 0 -2.866184 -1.485778 0.371347 18 1 0 0.411566 0.750517 -0.220868 19 1 0 0.507831 -1.017604 -0.141194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517383 0.000000 3 C 2.561876 1.472137 0.000000 4 C 3.811771 2.438466 1.379980 0.000000 5 C 4.942434 3.704560 2.380909 1.364764 0.000000 6 C 5.151096 4.224698 2.753824 2.374921 1.374046 7 C 4.323528 3.763592 2.391374 2.749027 2.377958 8 C 2.955053 2.518517 1.385846 2.382773 2.740540 9 H 2.604600 2.767795 2.147177 3.367328 3.817591 10 H 4.947307 4.640501 3.369538 3.828421 3.357236 11 H 6.205787 5.304400 3.833704 3.352394 2.130435 12 H 5.894586 4.557130 3.357755 2.118852 1.079359 13 H 4.105082 2.595889 2.116095 1.077374 2.133408 14 O 2.335509 1.174302 2.321301 2.744289 4.108508 15 N 1.443530 2.530063 3.860450 4.967521 6.204768 16 N 2.100519 2.710102 4.129172 5.051965 6.353199 17 N 3.116172 3.462792 4.859446 5.608283 6.927633 18 H 1.091010 2.144407 2.836226 4.130121 5.125772 19 H 1.098613 2.133075 2.794614 4.087226 5.075181 6 7 8 9 10 6 C 0.000000 7 C 1.370327 0.000000 8 C 2.370034 1.368529 0.000000 9 H 3.338295 2.109123 1.077200 0.000000 10 H 2.127878 1.079396 2.125169 2.425724 0.000000 11 H 1.079882 2.125611 3.348609 4.225902 2.450091 12 H 2.129761 3.355697 3.819896 4.896922 4.247686 13 H 3.359958 3.826234 3.352179 4.250448 4.905623 14 O 4.922465 4.712229 3.580211 3.934774 5.666513 15 N 6.541599 5.761908 4.393658 4.004394 6.379620 16 N 6.854667 6.221620 4.878486 4.646911 6.931024 17 N 7.547981 7.025058 5.722346 5.576054 7.780306 18 H 5.161717 4.212547 2.909285 2.379893 4.707887 19 H 5.106634 4.158868 2.859743 2.337816 4.655793 11 12 13 14 15 11 H 0.000000 12 H 2.453875 0.000000 13 H 4.253060 2.460266 0.000000 14 O 5.979400 4.756243 2.407267 0.000000 15 N 7.607585 7.085403 5.023548 2.780496 0.000000 16 N 7.928907 7.143854 4.925316 2.581389 1.128305 17 N 8.613428 7.625609 5.322933 3.047841 2.190537 18 H 6.171465 6.117324 4.553818 3.042780 1.979538 19 H 6.114819 6.067560 4.519692 3.034413 2.109005 16 17 18 19 16 N 0.000000 17 N 1.083138 0.000000 18 H 2.939841 4.011904 0.000000 19 H 2.562609 3.444686 1.772531 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456773 1.028603 -0.200400 2 6 0 0.600429 -0.223568 -0.234913 3 6 0 -0.855637 -0.067924 -0.083803 4 6 0 -1.623558 -1.214392 -0.099751 5 6 0 -2.979690 -1.137296 0.032699 6 6 0 -3.592283 0.083361 0.183458 7 6 0 -2.843319 1.230765 0.201144 8 6 0 -1.483131 1.158257 0.068841 9 1 0 -0.912562 2.071777 0.085922 10 1 0 -3.324130 2.189893 0.319427 11 1 0 -4.665589 0.139903 0.288163 12 1 0 -3.571390 -2.039907 0.018611 13 1 0 -1.125722 -2.162331 -0.219363 14 8 0 1.108521 -1.275885 -0.350921 15 7 0 2.871382 0.872421 -0.441787 16 7 0 3.262176 0.034318 0.204692 17 7 0 3.898324 -0.675300 0.719420 18 1 0 1.163446 1.693167 -1.014413 19 1 0 1.267095 1.547674 0.749093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0813713 0.4960018 0.4396277 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 633.2038596321 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.54D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999888 0.014926 0.001012 0.000659 Ang= 1.72 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.594795371 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034158586 0.024517725 -0.021515171 2 6 0.038044096 0.000232337 -0.036482293 3 6 0.002678378 0.000343515 -0.004021322 4 6 -0.013554114 -0.000266838 0.005839763 5 6 0.002635816 0.000509432 0.018553601 6 6 0.014841479 0.000648839 0.009628173 7 6 0.014324824 0.000110779 -0.008329623 8 6 -0.006009473 -0.000361327 -0.014599906 9 1 -0.000614441 0.000071875 -0.003917876 10 1 0.002408126 0.000020168 -0.001722923 11 1 0.002495361 0.000116796 0.001596817 12 1 0.000383097 0.000079724 0.003213473 13 1 -0.003003066 -0.000079918 0.002243777 14 8 -0.058134653 0.000979477 0.038916030 15 7 0.134319659 0.120756365 -0.062323599 16 7 -0.077661956 -0.053863337 0.023819333 17 7 -0.098662128 -0.091903023 0.047681586 18 1 0.011703692 -0.002606954 0.003433610 19 1 -0.000353283 0.000694365 -0.002013451 ------------------------------------------------------------------- Cartesian Forces: Max 0.134319659 RMS 0.036995614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234007936 RMS 0.032550828 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.59D-02 DEPred=-4.03D-02 R=-3.94D-01 Trust test=-3.94D-01 RLast= 6.41D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.00259 0.01285 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04355 0.04642 Eigenvalues --- 0.05400 0.07023 0.12120 0.14407 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23173 0.23616 0.24511 0.24999 Eigenvalues --- 0.25075 0.27613 0.28519 0.30330 0.32456 Eigenvalues --- 0.34799 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35034 0.38175 0.38388 0.41779 Eigenvalues --- 0.41789 0.41790 0.46437 0.60662 0.76097 Eigenvalues --- 1.33069 RFO step: Lambda=-1.62920503D-02 EMin= 2.35948423D-03 Quartic linear search produced a step of -0.49548. Iteration 1 RMS(Cart)= 0.14324741 RMS(Int)= 0.01528884 Iteration 2 RMS(Cart)= 0.03413955 RMS(Int)= 0.00120756 Iteration 3 RMS(Cart)= 0.00097985 RMS(Int)= 0.00104754 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00104754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86744 0.01089 0.02280 -0.01175 0.01105 2.87849 R2 2.72788 0.03331 0.05617 -0.02162 0.03455 2.76243 R3 2.06171 0.00163 -0.00140 0.00379 0.00239 2.06410 R4 2.07608 -0.00012 -0.00548 0.00658 0.00110 2.07718 R5 2.78194 0.01861 0.03761 -0.02292 0.01469 2.79662 R6 2.21911 0.06990 0.06115 -0.00556 0.05559 2.27470 R7 2.60778 0.02020 0.02477 -0.00495 0.01983 2.62762 R8 2.61887 0.01403 0.02157 -0.00842 0.01317 2.63204 R9 2.57903 0.02219 0.03500 -0.01387 0.02112 2.60015 R10 2.03594 0.00373 0.00741 -0.00417 0.00325 2.03919 R11 2.59657 0.01844 0.02955 -0.01204 0.01749 2.61406 R12 2.03969 0.00322 0.00603 -0.00317 0.00285 2.04255 R13 2.58954 0.02098 0.03168 -0.01157 0.02010 2.60964 R14 2.04068 0.00296 0.00573 -0.00316 0.00257 2.04325 R15 2.58615 0.02137 0.03239 -0.01202 0.02037 2.60652 R16 2.03976 0.00295 0.00607 -0.00358 0.00249 2.04225 R17 2.03561 0.00392 0.00772 -0.00424 0.00348 2.03909 R18 2.13219 0.23401 0.26688 0.00597 0.27286 2.40504 R19 2.04683 0.14197 0.05119 0.02158 0.07277 2.11960 A1 2.04875 -0.00757 -0.00985 0.01848 0.00771 2.05645 A2 1.91130 -0.00581 -0.01383 -0.01205 -0.02597 1.88533 A3 1.88822 0.00541 0.00706 0.01912 0.02516 1.91338 A4 1.77686 0.01324 0.03241 -0.05286 -0.02052 1.75634 A5 1.94425 -0.00161 -0.02113 0.06501 0.04274 1.98699 A6 1.88664 -0.00369 0.00733 -0.05058 -0.04308 1.84356 A7 2.05852 -0.00311 0.00954 -0.02258 -0.01849 2.04003 A8 2.09158 0.00360 0.01430 -0.01317 -0.00436 2.08722 A9 2.13274 -0.00046 -0.02367 0.03055 0.00137 2.13411 A10 2.05034 0.00223 0.01613 -0.01983 -0.00372 2.04662 A11 2.15639 -0.00216 -0.02394 0.03153 0.00756 2.16395 A12 2.07645 -0.00006 0.00781 -0.01171 -0.00389 2.07256 A13 2.10006 0.00123 -0.00311 0.00728 0.00418 2.10424 A14 2.06590 -0.00020 0.01077 -0.02115 -0.01039 2.05551 A15 2.11722 -0.00104 -0.00766 0.01387 0.00621 2.12343 A16 2.09884 -0.00129 -0.00148 -0.00032 -0.00181 2.09703 A17 2.09004 0.00096 0.00126 -0.00010 0.00116 2.09120 A18 2.09431 0.00034 0.00022 0.00042 0.00065 2.09496 A19 2.09623 -0.00105 -0.00008 -0.00203 -0.00213 2.09411 A20 2.09471 0.00031 -0.00024 0.00103 0.00080 2.09550 A21 2.09225 0.00074 0.00032 0.00100 0.00133 2.09358 A22 2.09164 0.00099 0.00055 0.00083 0.00138 2.09303 A23 2.09668 -0.00028 -0.00054 0.00076 0.00021 2.09689 A24 2.09486 -0.00071 -0.00001 -0.00159 -0.00160 2.09326 A25 2.10314 0.00018 -0.00370 0.00595 0.00227 2.10541 A26 2.10861 -0.00070 -0.00478 0.00877 0.00399 2.11260 A27 2.07143 0.00052 0.00848 -0.01472 -0.00625 2.06518 A28 1.90072 0.07537 0.00521 0.13349 0.13871 2.03943 A29 3.41263 -0.03340 -0.06224 0.06678 0.00454 3.41717 A30 3.08605 0.00935 0.02532 -0.04693 -0.02161 3.06444 D1 -3.06872 -0.00363 -0.02253 0.12442 0.10236 -2.96636 D2 0.10048 -0.00481 -0.03934 0.33183 0.29254 0.39303 D3 -1.05564 0.00438 0.00277 0.05886 0.06190 -0.99375 D4 2.11356 0.00319 -0.01405 0.26627 0.25208 2.36563 D5 0.99683 -0.00018 0.00775 0.00251 0.01014 1.00697 D6 -2.11715 -0.00136 -0.00907 0.20992 0.20032 -1.91683 D7 -0.85148 -0.00433 -0.01569 0.11526 0.09934 -0.75214 D8 -2.93726 -0.00250 -0.01606 0.15814 0.14193 -2.79532 D9 1.33867 -0.00460 -0.03213 0.21748 0.18573 1.52440 D10 -3.12769 -0.00045 -0.00871 0.11613 0.10718 -3.02051 D11 0.01624 -0.00041 -0.00958 0.12537 0.11556 0.13179 D12 -0.01440 0.00083 0.00838 -0.09724 -0.08862 -0.10302 D13 3.12953 0.00087 0.00752 -0.08801 -0.08024 3.04928 D14 -3.13906 0.00001 -0.00090 0.00844 0.00754 -3.13152 D15 0.00179 0.00003 -0.00065 0.00676 0.00611 0.00789 D16 0.00031 -0.00003 -0.00008 -0.00029 -0.00037 -0.00006 D17 3.14116 -0.00001 0.00016 -0.00197 -0.00180 3.13936 D18 3.13877 0.00003 0.00102 -0.00915 -0.00813 3.13064 D19 -0.00291 0.00007 0.00095 -0.00812 -0.00717 -0.01008 D20 -0.00046 0.00006 0.00014 0.00022 0.00036 -0.00009 D21 3.14105 0.00010 0.00007 0.00125 0.00132 -3.14082 D22 -0.00026 -0.00000 0.00008 -0.00057 -0.00049 -0.00075 D23 3.14124 0.00001 0.00012 -0.00070 -0.00059 3.14065 D24 -3.14108 -0.00003 -0.00018 0.00117 0.00100 -3.14009 D25 0.00042 -0.00002 -0.00014 0.00105 0.00090 0.00132 D26 0.00035 0.00001 -0.00014 0.00151 0.00138 0.00172 D27 -3.14136 0.00000 -0.00007 0.00062 0.00055 -3.14081 D28 -3.14116 0.00000 -0.00017 0.00164 0.00147 -3.13968 D29 0.00033 -0.00001 -0.00010 0.00075 0.00065 0.00097 D30 -0.00049 0.00001 0.00020 -0.00158 -0.00138 -0.00187 D31 3.14146 -0.00003 0.00010 -0.00141 -0.00131 3.14015 D32 3.14121 0.00003 0.00013 -0.00069 -0.00056 3.14066 D33 -0.00002 -0.00002 0.00003 -0.00052 -0.00049 -0.00051 D34 0.00055 -0.00005 -0.00020 0.00071 0.00051 0.00106 D35 -3.14096 -0.00009 -0.00013 -0.00029 -0.00042 -3.14138 D36 -3.14140 -0.00001 -0.00011 0.00055 0.00044 -3.14096 D37 0.00028 -0.00005 -0.00003 -0.00046 -0.00049 -0.00021 Item Value Threshold Converged? Maximum Force 0.234008 0.000450 NO RMS Force 0.032551 0.000300 NO Maximum Displacement 0.851197 0.001800 NO RMS Displacement 0.170118 0.001200 NO Predicted change in Energy=-3.816683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006259 -0.294590 0.193613 2 6 0 0.028141 -0.138402 1.708423 3 6 0 1.362704 -0.052024 2.342149 4 6 0 1.409541 -0.058593 3.731819 5 6 0 2.613601 0.030676 4.391734 6 6 0 3.793033 0.127248 3.675398 7 6 0 3.763201 0.136241 2.294788 8 6 0 2.556853 0.046630 1.632074 9 1 0 2.563513 0.055815 0.553093 10 1 0 4.682973 0.212934 1.732581 11 1 0 4.738474 0.196592 4.195411 12 1 0 2.635897 0.025348 5.472360 13 1 0 0.474978 -0.133504 4.266065 14 8 0 -0.976480 -0.316168 2.347236 15 7 0 -1.297740 -0.157508 -0.477347 16 7 0 -2.294162 -0.728036 0.071645 17 7 0 -3.316618 -1.132698 0.292822 18 1 0 0.538756 0.544218 -0.245050 19 1 0 0.552359 -1.195388 -0.097492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523229 0.000000 3 C 2.559123 1.479909 0.000000 4 C 3.818258 2.451279 1.390475 0.000000 5 C 4.959203 3.730061 2.402578 1.375942 0.000000 6 C 5.170628 4.256051 2.777802 2.391391 1.383301 7 C 4.336978 3.790768 2.408333 2.764549 2.393723 8 C 2.958909 2.536621 1.392814 2.395063 2.760290 9 H 2.618347 2.792958 2.157381 3.383643 3.839050 10 H 4.961341 4.668135 3.386143 3.845262 3.374406 11 H 6.226407 5.337093 3.859042 3.370731 2.140363 12 H 5.911727 4.581968 3.380122 2.130839 1.080868 13 H 4.103950 2.596386 2.120412 1.079092 2.148594 14 O 2.362179 1.203722 2.354056 2.770652 4.145956 15 N 1.461814 2.556544 3.877970 5.005621 6.248356 16 N 2.331791 2.901689 4.357161 5.249995 6.582169 17 N 3.416247 3.765629 5.221461 5.942809 7.302193 18 H 1.092275 2.131374 2.779927 4.115475 5.105730 19 H 1.099196 2.157162 2.813501 4.085424 5.089706 6 7 8 9 10 6 C 0.000000 7 C 1.380962 0.000000 8 C 2.389522 1.379310 0.000000 9 H 3.356428 2.116417 1.079040 0.000000 10 H 2.138662 1.080713 2.134982 2.430636 0.000000 11 H 1.081240 2.137094 3.369371 4.244615 2.463510 12 H 2.139724 3.373436 3.841159 4.919893 4.267512 13 H 3.380291 3.843319 3.362226 4.264268 4.924001 14 O 4.970803 4.761512 3.623191 3.986084 5.717269 15 N 6.575891 5.777901 4.398774 4.002073 6.386701 16 N 7.125481 6.510067 5.154356 4.944008 7.233571 17 N 7.973482 7.466050 6.138572 6.004685 8.238755 18 H 5.112152 4.124835 2.800696 2.230518 4.603837 19 H 5.146458 4.219685 2.924380 2.456321 4.732284 11 12 13 14 15 11 H 0.000000 12 H 2.465917 0.000000 13 H 4.276839 2.479910 0.000000 14 O 6.028214 4.788768 2.412882 0.000000 15 N 7.641723 7.134840 5.063898 2.847218 0.000000 16 N 8.204775 7.351244 5.061102 2.661622 1.272694 17 N 9.048851 7.975031 5.582226 3.219252 2.370658 18 H 6.121778 6.111955 4.562185 3.123483 1.979672 19 H 6.155500 6.070797 4.491571 3.014476 2.155075 16 17 18 19 16 N 0.000000 17 N 1.121645 0.000000 18 H 3.121594 4.238544 0.000000 19 H 2.889585 3.889120 1.745906 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387353 1.079776 0.005077 2 6 0 0.567366 -0.192631 -0.164719 3 6 0 -0.902967 -0.060013 -0.061458 4 6 0 -1.650192 -1.232636 -0.066775 5 6 0 -3.023032 -1.187848 0.013987 6 6 0 -3.674493 0.029238 0.102441 7 6 0 -2.946663 1.202818 0.107751 8 6 0 -1.570407 1.159260 0.027027 9 1 0 -1.027388 2.091684 0.033474 10 1 0 -3.453046 2.155152 0.175413 11 1 0 -4.753309 0.062756 0.166575 12 1 0 -3.592023 -2.106809 0.007983 13 1 0 -1.117175 -2.168188 -0.138009 14 8 0 1.119168 -1.262261 -0.145999 15 7 0 2.813055 1.020224 -0.312300 16 7 0 3.450917 -0.002100 0.097256 17 7 0 4.258035 -0.741075 0.343354 18 1 0 1.045567 1.803727 -0.737985 19 1 0 1.168187 1.532631 0.982380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1477691 0.4662457 0.4099053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 618.6747189906 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.59D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.000031 -0.002531 -0.006510 Ang= 0.80 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999916 -0.010587 -0.002803 -0.006949 Ang= -1.49 deg. 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) = -548.628709389 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002250649 0.023051692 -0.013349899 2 6 0.007145939 -0.027499700 -0.014507571 3 6 0.001528564 0.008076501 0.003307766 4 6 -0.005994461 -0.000166935 0.002277563 5 6 0.000299827 -0.000499532 0.009040334 6 6 0.006900208 0.000677560 0.004132364 7 6 0.005957342 -0.000441587 -0.003069554 8 6 -0.002607794 0.000592744 -0.008386276 9 1 -0.000900095 0.000376072 -0.002470560 10 1 0.001402125 0.000029002 -0.001122028 11 1 0.001490484 0.000239329 0.000962556 12 1 0.000202613 -0.000031427 0.001925488 13 1 -0.001402989 -0.000115593 0.002383949 14 8 -0.014695741 0.008332863 0.010285217 15 7 -0.018045240 -0.019084489 0.022766383 16 7 0.022818975 0.016031794 -0.023230512 17 7 -0.007460881 -0.005595739 0.006661746 18 1 0.005977145 -0.001855186 0.000360084 19 1 -0.004866669 -0.002117370 0.002032950 ------------------------------------------------------------------- Cartesian Forces: Max 0.027499700 RMS 0.009612194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023837967 RMS 0.005102912 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -1.80D-02 DEPred=-3.82D-02 R= 4.73D-01 Trust test= 4.73D-01 RLast= 7.89D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00258 0.00447 0.01284 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04341 0.04522 Eigenvalues --- 0.05621 0.06987 0.12205 0.14302 0.15707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17257 Eigenvalues --- 0.22000 0.22011 0.23492 0.24141 0.24984 Eigenvalues --- 0.25201 0.27680 0.28909 0.30252 0.32504 Eigenvalues --- 0.34752 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34995 0.38193 0.38416 0.39355 Eigenvalues --- 0.41789 0.41790 0.41957 0.48492 0.78721 Eigenvalues --- 1.35230 RFO step: Lambda=-1.42015110D-02 EMin= 2.34666584D-03 Quartic linear search produced a step of -0.13769. Iteration 1 RMS(Cart)= 0.07788995 RMS(Int)= 0.01052472 Iteration 2 RMS(Cart)= 0.01160594 RMS(Int)= 0.00412172 Iteration 3 RMS(Cart)= 0.00019281 RMS(Int)= 0.00411951 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00411951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87849 0.00364 0.00481 -0.00250 0.00232 2.88081 R2 2.76243 -0.00128 0.01085 -0.03903 -0.02818 2.73425 R3 2.06410 0.00141 -0.00072 0.00577 0.00505 2.06915 R4 2.07718 -0.00128 -0.00167 0.00238 0.00071 2.07789 R5 2.79662 0.01056 0.00843 0.00209 0.01052 2.80715 R6 2.27470 0.01649 0.00934 -0.01461 -0.00527 2.26944 R7 2.62762 0.01056 0.00415 0.00690 0.01106 2.63868 R8 2.63204 0.00649 0.00418 -0.00171 0.00247 2.63451 R9 2.60015 0.00995 0.00682 -0.00326 0.00356 2.60372 R10 2.03919 0.00240 0.00161 0.00041 0.00202 2.04121 R11 2.61406 0.00919 0.00580 -0.00114 0.00466 2.61872 R12 2.04255 0.00193 0.00128 0.00029 0.00157 2.04412 R13 2.60964 0.01019 0.00604 -0.00003 0.00601 2.61565 R14 2.04325 0.00178 0.00124 0.00007 0.00131 2.04456 R15 2.60652 0.00997 0.00620 -0.00134 0.00486 2.61138 R16 2.04225 0.00178 0.00134 -0.00028 0.00107 2.04332 R17 2.03909 0.00247 0.00167 0.00044 0.00211 2.04120 R18 2.40504 -0.02384 0.03660 -0.18788 -0.15128 2.25376 R19 2.11960 0.01013 0.00421 -0.01031 -0.00611 2.11349 A1 2.05645 -0.00555 -0.00380 -0.00047 -0.00487 2.05158 A2 1.88533 0.00119 -0.00027 0.02791 0.02719 1.91252 A3 1.91338 0.00002 -0.00150 -0.02706 -0.02870 1.88468 A4 1.75634 0.00819 0.01183 0.03808 0.04931 1.80566 A5 1.98699 -0.00215 -0.01176 -0.01321 -0.02540 1.96159 A6 1.84356 -0.00015 0.00797 -0.01754 -0.00930 1.83426 A7 2.04003 0.00462 0.00520 0.02343 0.00674 2.04677 A8 2.08722 0.00074 0.00457 0.01743 0.00012 2.08734 A9 2.13411 -0.00374 -0.00677 0.03098 0.00201 2.13612 A10 2.04662 0.00284 0.00500 -0.00610 -0.00111 2.04551 A11 2.16395 -0.00366 -0.00770 0.01188 0.00418 2.16813 A12 2.07256 0.00082 0.00271 -0.00572 -0.00303 2.06954 A13 2.10424 0.00025 -0.00144 0.00545 0.00400 2.10824 A14 2.05551 0.00127 0.00442 -0.00701 -0.00259 2.05292 A15 2.12343 -0.00153 -0.00298 0.00158 -0.00141 2.12202 A16 2.09703 -0.00091 -0.00016 -0.00247 -0.00263 2.09439 A17 2.09120 0.00062 0.00019 0.00166 0.00185 2.09305 A18 2.09496 0.00029 -0.00003 0.00081 0.00079 2.09574 A19 2.09411 -0.00021 0.00027 -0.00107 -0.00080 2.09330 A20 2.09550 -0.00002 -0.00018 0.00008 -0.00009 2.09541 A21 2.09358 0.00023 -0.00009 0.00099 0.00090 2.09447 A22 2.09303 0.00084 -0.00004 0.00324 0.00319 2.09622 A23 2.09689 -0.00019 -0.00018 0.00028 0.00010 2.09700 A24 2.09326 -0.00065 0.00022 -0.00352 -0.00330 2.08996 A25 2.10541 -0.00079 -0.00134 0.00059 -0.00076 2.10464 A26 2.11260 -0.00051 -0.00188 0.00301 0.00113 2.11373 A27 2.06518 0.00130 0.00322 -0.00359 -0.00038 2.06480 A28 2.03943 0.00440 -0.01765 0.07196 0.05431 2.09374 A29 3.41717 -0.01103 -0.01792 -0.09881 -0.11673 3.30044 A30 3.06444 0.00186 0.01001 0.00749 0.01751 3.08194 D1 -2.96636 -0.00220 -0.02036 0.15241 0.13099 -2.83537 D2 0.39303 -0.00967 -0.05122 -0.20475 -0.25488 0.13815 D3 -0.99375 0.00584 -0.00775 0.22035 0.21179 -0.78196 D4 2.36563 -0.00163 -0.03861 -0.13681 -0.17407 2.19156 D5 1.00697 0.00631 0.00076 0.20062 0.20001 1.20698 D6 -1.91683 -0.00115 -0.03010 -0.15655 -0.18585 -2.10268 D7 -0.75214 0.00239 -0.01804 -0.08121 -0.09896 -0.85110 D8 -2.79532 -0.00205 -0.02401 -0.14150 -0.16577 -2.96109 D9 1.52440 -0.00560 -0.03450 -0.13724 -0.17177 1.35263 D10 -3.02051 -0.00365 -0.01718 -0.15548 -0.17257 3.09011 D11 0.13179 -0.00396 -0.01857 -0.16241 -0.18092 -0.04913 D12 -0.10302 0.00468 0.01453 0.21018 0.22466 0.12164 D13 3.04928 0.00437 0.01314 0.20326 0.21630 -3.01760 D14 -3.13152 -0.00051 -0.00129 -0.01293 -0.01417 3.13749 D15 0.00789 -0.00028 -0.00102 -0.00713 -0.00811 -0.00022 D16 -0.00006 -0.00024 0.00003 -0.00627 -0.00626 -0.00632 D17 3.13936 -0.00002 0.00029 -0.00047 -0.00020 3.13916 D18 3.13064 0.00068 0.00140 0.01664 0.01807 -3.13447 D19 -0.01008 0.00049 0.00125 0.01143 0.01270 0.00262 D20 -0.00009 0.00036 -0.00001 0.00962 0.00960 0.00951 D21 -3.14082 0.00016 -0.00016 0.00441 0.00423 -3.13659 D22 -0.00075 0.00008 0.00009 0.00177 0.00188 0.00112 D23 3.14065 0.00010 0.00011 0.00235 0.00248 -3.14006 D24 -3.14009 -0.00015 -0.00019 -0.00425 -0.00442 3.13868 D25 0.00132 -0.00013 -0.00016 -0.00366 -0.00382 -0.00250 D26 0.00172 -0.00003 -0.00023 -0.00047 -0.00069 0.00103 D27 -3.14081 -0.00003 -0.00010 -0.00061 -0.00071 -3.14151 D28 -3.13968 -0.00005 -0.00025 -0.00106 -0.00129 -3.14098 D29 0.00097 -0.00005 -0.00012 -0.00119 -0.00131 -0.00033 D30 -0.00187 0.00014 0.00024 0.00379 0.00403 0.00216 D31 3.14015 0.00000 0.00021 -0.00014 0.00006 3.14021 D32 3.14066 0.00014 0.00011 0.00393 0.00404 -3.13849 D33 -0.00051 0.00000 0.00008 -0.00000 0.00007 -0.00044 D34 0.00106 -0.00031 -0.00013 -0.00845 -0.00858 -0.00752 D35 -3.14138 -0.00012 0.00002 -0.00338 -0.00336 3.13845 D36 -3.14096 -0.00017 -0.00009 -0.00453 -0.00463 3.13760 D37 -0.00021 0.00002 0.00006 0.00054 0.00060 0.00039 Item Value Threshold Converged? Maximum Force 0.023838 0.000450 NO RMS Force 0.005103 0.000300 NO Maximum Displacement 0.295063 0.001800 NO RMS Displacement 0.077847 0.001200 NO Predicted change in Energy=-1.193182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042554 -0.274848 0.212000 2 6 0 0.029599 -0.294543 1.734621 3 6 0 1.369136 -0.128120 2.354772 4 6 0 1.425726 -0.082933 3.749219 5 6 0 2.630181 0.064470 4.401884 6 6 0 3.804336 0.171242 3.673661 7 6 0 3.765503 0.130874 2.290653 8 6 0 2.557581 -0.013149 1.635082 9 1 0 2.560708 -0.038152 0.555220 10 1 0 4.679440 0.215160 1.719011 11 1 0 4.750658 0.286947 4.185198 12 1 0 2.657845 0.096311 5.482761 13 1 0 0.495628 -0.171151 4.291327 14 8 0 -0.984749 -0.265706 2.376892 15 7 0 -1.336371 -0.045247 -0.393682 16 7 0 -2.284457 -0.669611 -0.028044 17 7 0 -3.263179 -1.170514 0.177011 18 1 0 0.568900 0.547505 -0.173713 19 1 0 0.438835 -1.189745 -0.162550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524457 0.000000 3 C 2.570188 1.485477 0.000000 4 C 3.834658 2.460194 1.396327 0.000000 5 C 4.981343 3.742487 2.412052 1.377828 0.000000 6 C 5.194290 4.269130 2.785549 2.393345 1.385767 7 C 4.357374 3.800938 2.411175 2.765445 2.398054 8 C 2.975626 2.545541 1.394120 2.399071 2.768842 9 H 2.636436 2.804146 2.160167 3.389959 3.848660 10 H 4.980805 4.677720 3.388237 3.846721 3.379346 11 H 6.251143 5.350874 3.867484 3.373731 2.143099 12 H 5.933871 4.594452 3.390495 2.134341 1.081699 13 H 4.115981 2.601759 2.124879 1.080160 2.150362 14 O 2.361053 1.200935 2.358006 2.779763 4.156600 15 N 1.446904 2.541200 3.857542 4.979381 6.224389 16 N 2.289015 2.933005 4.395426 5.327042 6.657087 17 N 3.343033 3.746447 5.223751 5.994109 7.355707 18 H 1.094950 2.154444 2.736801 4.064603 5.041655 19 H 1.099572 2.137315 2.886073 4.183411 5.216235 6 7 8 9 10 6 C 0.000000 7 C 1.384141 0.000000 8 C 2.396706 1.381880 0.000000 9 H 3.363797 2.119394 1.080156 0.000000 10 H 2.142053 1.081277 2.135757 2.430556 0.000000 11 H 1.081935 2.141071 3.376793 4.251859 2.468258 12 H 2.143105 3.379001 3.850541 4.930332 4.273966 13 H 3.383237 3.845256 3.366340 4.270917 4.926492 14 O 4.980750 4.767558 3.627970 3.992559 5.722506 15 N 6.558735 5.767651 4.390874 4.010946 6.381322 16 N 7.175169 6.528335 5.161614 4.920829 7.234009 17 N 7.998540 7.454091 6.111195 5.944993 8.208718 18 H 5.041022 4.057703 2.746074 2.200371 4.537554 19 H 5.281609 4.339235 3.017439 2.518671 4.847346 11 12 13 14 15 11 H 0.000000 12 H 2.469793 0.000000 13 H 4.280934 2.483190 0.000000 14 O 6.039063 4.800622 2.421883 0.000000 15 N 7.624199 7.106784 5.032035 2.801485 0.000000 16 N 8.255862 7.441905 5.160843 2.763349 1.192640 17 N 9.078069 8.050736 5.661709 3.293842 2.303151 18 H 6.046080 6.046731 4.523097 3.095274 2.007436 19 H 6.298836 6.200603 4.569220 3.054374 2.124772 16 17 18 19 16 N 0.000000 17 N 1.118413 0.000000 18 H 3.105518 4.214193 0.000000 19 H 2.775780 3.717604 1.742148 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416243 1.032428 -0.022211 2 6 0 0.570450 -0.235797 -0.007731 3 6 0 -0.905535 -0.069386 0.012701 4 6 0 -1.679491 -1.230487 -0.037965 5 6 0 -3.055496 -1.162410 -0.018335 6 6 0 -3.687383 0.068951 0.051074 7 6 0 -2.934964 1.229717 0.099393 8 6 0 -1.554911 1.162637 0.075951 9 1 0 -0.996546 2.086577 0.112008 10 1 0 -3.424463 2.192396 0.152302 11 1 0 -4.767830 0.123501 0.066616 12 1 0 -3.641299 -2.070942 -0.056770 13 1 0 -1.160561 -2.176454 -0.088994 14 8 0 1.095347 -1.300858 -0.187654 15 7 0 2.799577 0.909583 -0.428199 16 7 0 3.487783 0.061340 0.050595 17 7 0 4.270494 -0.654903 0.404440 18 1 0 1.000693 1.742379 -0.744846 19 1 0 1.308774 1.523353 0.955798 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2000110 0.4621727 0.4085662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 619.5928670954 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.64D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999968 0.007697 -0.000547 0.002094 Ang= 0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.629852625 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014026858 0.000126509 -0.009933651 2 6 0.005812196 0.023907440 -0.015674651 3 6 0.002822964 -0.006210022 0.006235335 4 6 -0.006107645 -0.001712566 -0.000674787 5 6 0.000377951 0.000707817 0.006344059 6 6 0.005218214 0.000515787 0.002272421 7 6 0.004741781 0.001265382 -0.001702489 8 6 -0.002301031 -0.001928110 -0.006659658 9 1 -0.000718160 -0.000470045 -0.001730078 10 1 0.001159569 0.000223252 -0.000731338 11 1 0.001106845 0.000033275 0.000542874 12 1 0.000051770 0.000106484 0.001247274 13 1 -0.000822548 -0.000020937 0.002001595 14 8 -0.015336166 -0.007906256 0.012609069 15 7 0.042793970 0.027103941 -0.012487046 16 7 -0.025083397 -0.016366090 0.009718689 17 7 -0.025784616 -0.015221341 0.006481959 18 1 0.001052126 -0.002503482 0.004187371 19 1 -0.003010685 -0.001651037 -0.002046947 ------------------------------------------------------------------- Cartesian Forces: Max 0.042793970 RMS 0.010751917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061951177 RMS 0.008318391 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.14D-03 DEPred=-1.19D-02 R= 9.58D-02 Trust test= 9.58D-02 RLast= 7.11D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00242 0.01245 0.01326 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01811 0.04279 0.04563 Eigenvalues --- 0.05947 0.06987 0.12105 0.13998 0.15447 Eigenvalues --- 0.15995 0.16000 0.16000 0.16001 0.17026 Eigenvalues --- 0.21977 0.22000 0.23108 0.23633 0.24657 Eigenvalues --- 0.25014 0.27475 0.27997 0.30571 0.32963 Eigenvalues --- 0.34793 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34913 0.35028 0.38200 0.38415 0.41620 Eigenvalues --- 0.41787 0.41797 0.42584 0.64106 0.78679 Eigenvalues --- 1.21536 RFO step: Lambda=-6.25483508D-03 EMin= 2.31819811D-03 Quartic linear search produced a step of -0.45078. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.12124054 RMS(Int)= 0.00432004 Iteration 2 RMS(Cart)= 0.01247078 RMS(Int)= 0.00035080 Iteration 3 RMS(Cart)= 0.00004936 RMS(Int)= 0.00035024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88081 0.00378 -0.00105 0.01244 0.01140 2.89220 R2 2.73425 0.00494 0.01270 -0.00400 0.00870 2.74295 R3 2.06915 -0.00277 -0.00228 -0.00180 -0.00408 2.06507 R4 2.07789 0.00075 -0.00032 -0.00080 -0.00112 2.07677 R5 2.80715 0.00713 -0.00474 0.02521 0.02046 2.82761 R6 2.26944 0.01951 0.00237 0.01709 0.01946 2.28890 R7 2.63868 0.00512 -0.00499 0.01567 0.01068 2.64935 R8 2.63451 0.00482 -0.00111 0.01059 0.00947 2.64398 R9 2.60372 0.00762 -0.00161 0.01701 0.01541 2.61912 R10 2.04121 0.00171 -0.00091 0.00517 0.00426 2.04547 R11 2.61872 0.00714 -0.00210 0.01645 0.01435 2.63307 R12 2.04412 0.00125 -0.00071 0.00386 0.00315 2.04726 R13 2.61565 0.00657 -0.00271 0.01660 0.01390 2.62954 R14 2.04456 0.00123 -0.00059 0.00365 0.00306 2.04762 R15 2.61138 0.00752 -0.00219 0.01701 0.01482 2.62619 R16 2.04332 0.00138 -0.00048 0.00385 0.00337 2.04668 R17 2.04120 0.00174 -0.00095 0.00532 0.00437 2.04557 R18 2.25376 0.06195 0.06820 -0.01117 0.05702 2.31078 R19 2.11349 0.03057 0.00275 0.00732 0.01008 2.12357 A1 2.05158 -0.00961 0.00220 -0.02420 -0.02198 2.02960 A2 1.91252 -0.00183 -0.01226 0.01364 0.00168 1.91421 A3 1.88468 0.00570 0.01294 -0.01158 0.00090 1.88557 A4 1.80566 0.00787 -0.02223 0.06280 0.04101 1.84667 A5 1.96159 -0.00145 0.01145 -0.04418 -0.03288 1.92871 A6 1.83426 0.00016 0.00419 0.01263 0.01682 1.85109 A7 2.04677 0.00336 -0.00304 0.01856 0.01625 2.06302 A8 2.08734 0.00108 -0.00005 0.00830 0.00886 2.09620 A9 2.13612 -0.00333 -0.00091 -0.01507 -0.01515 2.12098 A10 2.04551 0.00207 0.00050 0.00934 0.00985 2.05536 A11 2.16813 -0.00371 -0.00188 -0.01415 -0.01604 2.15210 A12 2.06954 0.00164 0.00136 0.00483 0.00618 2.07572 A13 2.10824 -0.00065 -0.00180 -0.00113 -0.00294 2.10530 A14 2.05292 0.00167 0.00117 0.00858 0.00975 2.06267 A15 2.12202 -0.00102 0.00064 -0.00744 -0.00681 2.11521 A16 2.09439 -0.00021 0.00119 -0.00188 -0.00069 2.09370 A17 2.09305 0.00013 -0.00083 0.00134 0.00050 2.09356 A18 2.09574 0.00008 -0.00035 0.00054 0.00019 2.09593 A19 2.09330 -0.00015 0.00036 0.00010 0.00047 2.09377 A20 2.09541 0.00012 0.00004 -0.00018 -0.00014 2.09527 A21 2.09447 0.00003 -0.00040 0.00008 -0.00033 2.09414 A22 2.09622 0.00001 -0.00144 0.00189 0.00045 2.09667 A23 2.09700 -0.00001 -0.00005 -0.00014 -0.00019 2.09681 A24 2.08996 -0.00000 0.00149 -0.00175 -0.00026 2.08970 A25 2.10464 -0.00063 0.00034 -0.00378 -0.00344 2.10120 A26 2.11373 -0.00047 -0.00051 -0.00279 -0.00329 2.11044 A27 2.06480 0.00110 0.00017 0.00657 0.00674 2.07155 A28 2.09374 0.00328 -0.02448 -0.00326 -0.02774 2.06599 A29 3.30044 -0.00316 0.05262 -0.05514 -0.00252 3.29792 A30 3.08194 0.00208 -0.00789 0.02523 0.01734 3.09928 D1 -2.83537 -0.00639 -0.05905 -0.14695 -0.20667 -3.04204 D2 0.13815 0.00042 0.11489 -0.07263 0.04307 0.18122 D3 -0.78196 -0.00394 -0.09547 -0.07017 -0.16653 -0.94849 D4 2.19156 0.00286 0.07847 0.00415 0.08321 2.27477 D5 1.20698 -0.00166 -0.09016 -0.05445 -0.14528 1.06171 D6 -2.10268 0.00515 0.08378 0.01987 0.10447 -1.99821 D7 -0.85110 -0.00114 0.04461 -0.11833 -0.07422 -0.92532 D8 -2.96109 0.00095 0.07472 -0.16856 -0.09378 -3.05487 D9 1.35263 -0.00291 0.07743 -0.19855 -0.12068 1.23195 D10 3.09011 0.00336 0.07779 0.03328 0.10998 -3.08309 D11 -0.04913 0.00326 0.08156 0.02328 0.10378 0.05465 D12 0.12164 -0.00413 -0.10127 -0.04581 -0.14603 -0.02439 D13 -3.01760 -0.00423 -0.09751 -0.05581 -0.15223 3.11335 D14 3.13749 0.00042 0.00639 -0.00296 0.00338 3.14087 D15 -0.00022 0.00008 0.00366 -0.00544 -0.00184 -0.00206 D16 -0.00632 0.00051 0.00282 0.00643 0.00927 0.00295 D17 3.13916 0.00017 0.00009 0.00395 0.00405 -3.13998 D18 -3.13447 -0.00048 -0.00815 0.00429 -0.00390 -3.13837 D19 0.00262 -0.00020 -0.00573 0.00587 0.00011 0.00272 D20 0.00951 -0.00059 -0.00433 -0.00584 -0.01017 -0.00066 D21 -3.13659 -0.00031 -0.00191 -0.00425 -0.00617 3.14043 D22 0.00112 -0.00021 -0.00085 -0.00287 -0.00371 -0.00259 D23 -3.14006 -0.00022 -0.00112 -0.00278 -0.00388 3.13924 D24 3.13868 0.00015 0.00199 -0.00025 0.00171 3.14039 D25 -0.00250 0.00013 0.00172 -0.00016 0.00154 -0.00097 D26 0.00103 -0.00003 0.00031 -0.00144 -0.00112 -0.00010 D27 -3.14151 0.00003 0.00032 -0.00005 0.00028 -3.14124 D28 -3.14098 -0.00002 0.00058 -0.00153 -0.00095 3.14126 D29 -0.00033 0.00004 0.00059 -0.00013 0.00045 0.00012 D30 0.00216 -0.00005 -0.00182 0.00204 0.00022 0.00237 D31 3.14021 0.00006 -0.00003 0.00156 0.00152 -3.14145 D32 -3.13849 -0.00011 -0.00182 0.00064 -0.00118 -3.13967 D33 -0.00044 -0.00000 -0.00003 0.00017 0.00012 -0.00031 D34 -0.00752 0.00037 0.00387 0.00169 0.00554 -0.00198 D35 3.13845 0.00010 0.00151 0.00017 0.00165 3.14010 D36 3.13760 0.00027 0.00209 0.00215 0.00424 -3.14135 D37 0.00039 -0.00000 -0.00027 0.00064 0.00035 0.00073 Item Value Threshold Converged? Maximum Force 0.061951 0.000450 NO RMS Force 0.008318 0.000300 NO Maximum Displacement 0.599538 0.001800 NO RMS Displacement 0.124293 0.001200 NO Predicted change in Energy=-6.827798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059450 -0.159232 0.181082 2 6 0 0.008640 -0.075240 1.707745 3 6 0 1.357324 -0.020390 2.353482 4 6 0 1.410944 -0.016092 3.754428 5 6 0 2.628822 0.032697 4.414226 6 6 0 3.814686 0.074929 3.683884 7 6 0 3.774909 0.067957 2.292976 8 6 0 2.554274 0.021791 1.630222 9 1 0 2.550456 0.018751 0.547765 10 1 0 4.694955 0.100578 1.722479 11 1 0 4.767641 0.112765 4.198211 12 1 0 2.657463 0.037723 5.497202 13 1 0 0.477782 -0.050544 4.301829 14 8 0 -1.006307 -0.139958 2.365607 15 7 0 -1.383474 -0.081131 -0.408611 16 7 0 -2.245867 -0.847938 -0.004185 17 7 0 -3.138636 -1.487776 0.233248 18 1 0 0.511104 0.662639 -0.258445 19 1 0 0.447497 -1.082734 -0.131823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530488 0.000000 3 C 2.597277 1.496306 0.000000 4 C 3.866698 2.481706 1.401978 0.000000 5 C 5.018282 3.768560 2.422022 1.385980 0.000000 6 C 5.228134 4.291115 2.796012 2.406499 1.393362 7 C 4.383380 3.814156 2.419956 2.780510 2.411320 8 C 2.994049 2.548661 1.399133 2.412651 2.785023 9 H 2.641542 2.795571 2.164651 3.403291 3.867281 10 H 5.004775 4.689635 3.398909 3.863567 3.393967 11 H 6.285867 5.374556 3.879564 3.388357 2.151190 12 H 5.973403 4.624825 3.402457 2.143354 1.083366 13 H 4.157041 2.636281 2.137886 1.082417 2.155582 14 O 2.380979 1.211234 2.366684 2.790568 4.176221 15 N 1.451508 2.533175 3.891634 5.014369 6.274650 16 N 2.299795 2.934377 4.384793 5.309558 6.637806 17 N 3.353973 3.751632 5.182882 5.938286 7.283954 18 H 1.092789 2.159361 2.829273 4.168158 5.168696 19 H 1.098982 2.142814 2.851860 4.143538 5.164197 6 7 8 9 10 6 C 0.000000 7 C 1.391495 0.000000 8 C 2.410185 1.389721 0.000000 9 H 3.381816 2.132479 1.082468 0.000000 10 H 2.150033 1.083058 2.144116 2.446533 0.000000 11 H 1.083553 2.148824 3.391436 4.272061 2.476829 12 H 2.151434 3.393621 3.868389 4.950630 4.289971 13 H 3.395957 3.862716 3.384454 4.288796 4.945748 14 O 5.002600 4.786286 3.639325 3.997537 5.742461 15 N 6.617684 5.824921 4.435458 4.049745 6.443745 16 N 7.154288 6.508882 5.144809 4.905151 7.214988 17 N 7.918183 7.379694 6.053061 5.893582 8.130548 18 H 5.176970 4.185191 2.855222 2.285503 4.663109 19 H 5.218982 4.274975 2.960285 2.469321 4.783258 11 12 13 14 15 11 H 0.000000 12 H 2.479084 0.000000 13 H 4.294216 2.487512 0.000000 14 O 6.063067 4.823036 2.441203 0.000000 15 N 7.687432 7.156949 5.064924 2.800357 0.000000 16 N 8.232398 7.422418 5.157117 2.766524 1.222815 17 N 8.988430 7.976911 5.630050 3.303088 2.339065 18 H 6.187266 6.174533 4.615825 3.135658 2.040874 19 H 6.232340 6.150227 4.552319 3.039660 2.105297 16 17 18 19 16 N 0.000000 17 N 1.123745 0.000000 18 H 3.153947 4.264580 0.000000 19 H 2.706590 3.627353 1.751116 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436384 1.056864 -0.164548 2 6 0 0.575900 -0.206437 -0.242205 3 6 0 -0.905775 -0.063240 -0.090319 4 6 0 -1.678430 -1.233088 -0.091045 5 6 0 -3.056089 -1.169403 0.046582 6 6 0 -3.684659 0.065770 0.190468 7 6 0 -2.928559 1.233905 0.195940 8 6 0 -1.547379 1.171552 0.055305 9 1 0 -0.982193 2.094734 0.061398 10 1 0 -3.414207 2.195499 0.307729 11 1 0 -4.761584 0.117237 0.298499 12 1 0 -3.642776 -2.080152 0.042360 13 1 0 -1.169480 -2.181807 -0.202972 14 8 0 1.100590 -1.293983 -0.337234 15 7 0 2.850826 0.889417 -0.444172 16 7 0 3.469567 0.038394 0.178881 17 7 0 4.184065 -0.674886 0.672365 18 1 0 1.075260 1.793008 -0.886953 19 1 0 1.290698 1.507345 0.827220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0295046 0.4621518 0.4109250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.6409950557 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001428 0.001019 0.001620 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.635247389 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006363468 0.001875480 -0.003649182 2 6 0.000150709 -0.006968313 0.000287830 3 6 0.000573099 0.001945208 0.001907181 4 6 -0.000969376 0.000230892 -0.001421062 5 6 -0.000044626 -0.000072182 -0.000382848 6 6 -0.000057438 -0.000058434 -0.000625370 7 6 0.000235179 -0.000009971 0.000574901 8 6 -0.000487452 0.000198590 -0.000395209 9 1 -0.000301531 0.000063149 -0.000097897 10 1 0.000130822 -0.000035464 0.000053830 11 1 0.000018564 0.000014182 -0.000077886 12 1 -0.000031754 -0.000030263 -0.000075372 13 1 0.000193658 0.000003043 0.000200421 14 8 -0.001805949 0.002892046 0.000070741 15 7 0.008261410 0.011061773 -0.002425127 16 7 -0.002087665 -0.001973888 0.001790400 17 7 -0.009391081 -0.007851806 0.002683710 18 1 -0.001166033 -0.000867818 0.000482105 19 1 0.000415995 -0.000416225 0.001098833 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061773 RMS 0.002958399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015741887 RMS 0.002369550 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -5.39D-03 DEPred=-6.83D-03 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 2.1213D-01 1.4044D+00 Trust test= 7.90D-01 RLast= 4.68D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00318 0.01287 0.01694 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.02317 0.04228 0.04713 Eigenvalues --- 0.05417 0.06908 0.11929 0.14463 0.15688 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.17712 Eigenvalues --- 0.22000 0.22020 0.22960 0.23786 0.24845 Eigenvalues --- 0.25161 0.27675 0.28517 0.30149 0.32410 Eigenvalues --- 0.34673 0.34794 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34972 0.38249 0.38423 0.41746 Eigenvalues --- 0.41760 0.41789 0.43905 0.53559 0.74344 Eigenvalues --- 1.13500 RFO step: Lambda=-2.34368784D-03 EMin= 2.36741883D-03 Quartic linear search produced a step of -0.00891. Iteration 1 RMS(Cart)= 0.04558484 RMS(Int)= 0.00297486 Iteration 2 RMS(Cart)= 0.00548351 RMS(Int)= 0.00044011 Iteration 3 RMS(Cart)= 0.00004859 RMS(Int)= 0.00043911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89220 -0.00018 -0.00010 -0.00408 -0.00418 2.88802 R2 2.74295 0.00216 -0.00008 0.00437 0.00430 2.74725 R3 2.06507 -0.00146 0.00004 -0.00640 -0.00636 2.05871 R4 2.07677 0.00023 0.00001 0.00116 0.00117 2.07794 R5 2.82761 -0.00074 -0.00018 -0.00115 -0.00133 2.82628 R6 2.28890 0.00140 -0.00017 0.00401 0.00383 2.29273 R7 2.64935 -0.00168 -0.00010 -0.00461 -0.00470 2.64465 R8 2.64398 -0.00030 -0.00008 0.00045 0.00036 2.64434 R9 2.61912 -0.00006 -0.00014 0.00088 0.00074 2.61987 R10 2.04547 -0.00007 -0.00004 0.00005 0.00001 2.04548 R11 2.63307 0.00020 -0.00013 0.00144 0.00131 2.63438 R12 2.04726 -0.00008 -0.00003 -0.00004 -0.00007 2.04720 R13 2.62954 -0.00073 -0.00012 -0.00133 -0.00145 2.62809 R14 2.04762 -0.00002 -0.00003 0.00017 0.00014 2.04776 R15 2.62619 0.00002 -0.00013 0.00104 0.00091 2.62710 R16 2.04668 0.00008 -0.00003 0.00055 0.00052 2.04720 R17 2.04557 0.00010 -0.00004 0.00032 0.00028 2.04585 R18 2.31078 0.01574 -0.00051 0.05647 0.05596 2.36675 R19 2.12357 0.01250 -0.00009 0.01071 0.01062 2.13419 A1 2.02960 -0.00526 0.00020 -0.04285 -0.04279 1.98681 A2 1.91421 0.00127 -0.00002 0.00094 0.00053 1.91474 A3 1.88557 0.00053 -0.00001 0.01369 0.01381 1.89938 A4 1.84667 0.00120 -0.00037 -0.00084 -0.00163 1.84503 A5 1.92871 0.00260 0.00029 0.01988 0.02029 1.94899 A6 1.85109 0.00010 -0.00015 0.01351 0.01324 1.86433 A7 2.06302 -0.00080 -0.00014 0.00355 0.00114 2.06416 A8 2.09620 -0.00037 -0.00008 -0.00377 -0.00610 2.09010 A9 2.12098 0.00133 0.00013 0.00924 0.00708 2.12806 A10 2.05536 0.00075 -0.00009 0.00304 0.00295 2.05831 A11 2.15210 -0.00160 0.00014 -0.00700 -0.00685 2.14524 A12 2.07572 0.00085 -0.00006 0.00396 0.00391 2.07963 A13 2.10530 -0.00068 0.00003 -0.00389 -0.00387 2.10144 A14 2.06267 0.00062 -0.00009 0.00453 0.00445 2.06712 A15 2.11521 0.00007 0.00006 -0.00064 -0.00058 2.11463 A16 2.09370 0.00029 0.00001 0.00192 0.00193 2.09562 A17 2.09356 -0.00018 -0.00000 -0.00126 -0.00127 2.09229 A18 2.09593 -0.00012 -0.00000 -0.00066 -0.00066 2.09527 A19 2.09377 0.00007 -0.00000 0.00058 0.00057 2.09434 A20 2.09527 0.00005 0.00000 0.00034 0.00034 2.09562 A21 2.09414 -0.00011 0.00000 -0.00092 -0.00092 2.09323 A22 2.09667 -0.00043 -0.00000 -0.00215 -0.00216 2.09451 A23 2.09681 0.00010 0.00000 0.00006 0.00006 2.09687 A24 2.08970 0.00033 0.00000 0.00210 0.00210 2.09180 A25 2.10120 -0.00010 0.00003 -0.00041 -0.00038 2.10082 A26 2.11044 -0.00026 0.00003 -0.00190 -0.00187 2.10856 A27 2.07155 0.00035 -0.00006 0.00231 0.00225 2.07380 A28 2.06599 0.00031 0.00025 -0.02423 -0.02399 2.04201 A29 3.29792 -0.00091 0.00002 0.04203 0.04205 3.33997 A30 3.09928 0.00131 -0.00015 0.01407 0.01392 3.11319 D1 -3.04204 0.00149 0.00184 0.06943 0.07091 -2.97113 D2 0.18122 -0.00080 -0.00038 -0.05421 -0.05452 0.12670 D3 -0.94849 0.00038 0.00148 0.03918 0.04054 -0.90795 D4 2.27477 -0.00190 -0.00074 -0.08445 -0.08490 2.18988 D5 1.06171 0.00146 0.00129 0.06321 0.06435 1.12605 D6 -1.99821 -0.00082 -0.00093 -0.06043 -0.06109 -2.05930 D7 -0.92532 -0.00050 0.00066 -0.13163 -0.13072 -1.05604 D8 -3.05487 0.00034 0.00084 -0.10467 -0.10395 3.12436 D9 1.23195 -0.00168 0.00108 -0.12959 -0.12864 1.10331 D10 -3.08309 -0.00106 -0.00098 -0.06582 -0.06707 3.13303 D11 0.05465 -0.00102 -0.00093 -0.06309 -0.06429 -0.00964 D12 -0.02439 0.00117 0.00130 0.05902 0.06059 0.03620 D13 3.11335 0.00121 0.00136 0.06174 0.06337 -3.10646 D14 3.14087 -0.00009 -0.00003 0.00385 0.00383 -3.13849 D15 -0.00206 -0.00001 0.00002 0.00263 0.00265 0.00059 D16 0.00295 -0.00012 -0.00008 0.00127 0.00118 0.00414 D17 -3.13998 -0.00004 -0.00004 0.00004 0.00000 -3.13998 D18 -3.13837 0.00008 0.00003 -0.00605 -0.00601 3.13881 D19 0.00272 0.00004 -0.00000 -0.00384 -0.00384 -0.00112 D20 -0.00066 0.00011 0.00009 -0.00329 -0.00320 -0.00387 D21 3.14043 0.00007 0.00005 -0.00109 -0.00104 3.13939 D22 -0.00259 0.00006 0.00003 -0.00002 0.00002 -0.00257 D23 3.13924 0.00007 0.00003 0.00008 0.00011 3.13936 D24 3.14039 -0.00003 -0.00002 0.00124 0.00123 -3.14157 D25 -0.00097 -0.00002 -0.00001 0.00133 0.00132 0.00035 D26 -0.00010 0.00002 0.00001 0.00076 0.00078 0.00068 D27 -3.14124 -0.00000 -0.00000 0.00025 0.00024 -3.14100 D28 3.14126 0.00001 0.00001 0.00067 0.00068 -3.14125 D29 0.00012 -0.00002 -0.00000 0.00015 0.00015 0.00026 D30 0.00237 -0.00003 -0.00000 -0.00278 -0.00279 -0.00041 D31 -3.14145 -0.00001 -0.00001 -0.00006 -0.00007 -3.14153 D32 -3.13967 -0.00001 0.00001 -0.00226 -0.00225 3.14126 D33 -0.00031 0.00001 -0.00000 0.00046 0.00046 0.00015 D34 -0.00198 -0.00004 -0.00005 0.00406 0.00401 0.00203 D35 3.14010 -0.00000 -0.00001 0.00191 0.00189 -3.14119 D36 -3.14135 -0.00005 -0.00004 0.00135 0.00131 -3.14004 D37 0.00073 -0.00002 -0.00000 -0.00080 -0.00081 -0.00007 Item Value Threshold Converged? Maximum Force 0.015742 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.228613 0.001800 NO RMS Displacement 0.047146 0.001200 NO Predicted change in Energy=-1.281830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058818 -0.145738 0.193323 2 6 0 0.012032 -0.120509 1.719748 3 6 0 1.359299 -0.049126 2.365195 4 6 0 1.415546 -0.015815 3.763158 5 6 0 2.637269 0.054100 4.414725 6 6 0 3.820569 0.088638 3.678523 7 6 0 3.776184 0.053773 2.288944 8 6 0 2.551920 -0.016015 1.633985 9 1 0 2.539783 -0.042555 0.551761 10 1 0 4.694295 0.080433 1.714511 11 1 0 4.775521 0.142728 4.187825 12 1 0 2.670825 0.081540 5.497187 13 1 0 0.486094 -0.043511 4.317220 14 8 0 -1.012229 -0.112227 2.369998 15 7 0 -1.404151 0.010495 -0.335023 16 7 0 -2.247421 -0.856006 -0.008453 17 7 0 -3.125456 -1.555970 0.112271 18 1 0 0.516709 0.684295 -0.214911 19 1 0 0.414794 -1.069739 -0.168665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528277 0.000000 3 C 2.595653 1.495602 0.000000 4 C 3.864499 2.481196 1.399490 0.000000 5 C 5.012888 3.766332 2.417527 1.386374 0.000000 6 C 5.220267 4.287831 2.793145 2.408777 1.394053 7 C 4.374776 3.810931 2.420276 2.784018 2.411653 8 C 2.984675 2.543483 1.399325 2.413446 2.782933 9 H 2.625233 2.785641 2.163823 3.402601 3.865402 10 H 4.995723 4.686576 3.400350 3.867352 3.394584 11 H 6.277746 5.371362 3.876773 3.390415 2.152083 12 H 5.969386 4.623748 3.398021 2.142909 1.083330 13 H 4.160998 2.641500 2.138439 1.082421 2.155595 14 O 2.376559 1.213262 2.372372 2.800765 4.186575 15 N 1.453782 2.498964 3.864116 4.974583 6.236592 16 N 2.309801 2.938156 4.392458 5.324312 6.652292 17 N 3.376328 3.806358 5.240159 6.026753 7.369696 18 H 1.089422 2.155299 2.811550 4.138006 5.131028 19 H 1.099600 2.151595 2.890361 4.191837 5.216308 6 7 8 9 10 6 C 0.000000 7 C 1.390725 0.000000 8 C 2.408436 1.390203 0.000000 9 H 3.381459 2.134425 1.082617 0.000000 10 H 2.149606 1.083334 2.146057 2.451334 0.000000 11 H 1.083628 2.147636 3.389942 4.272449 2.475431 12 H 2.151627 3.393436 3.866263 4.948718 4.289879 13 H 3.397664 3.866272 3.386465 4.289094 4.949587 14 O 5.010841 4.791975 3.640622 3.990944 5.747278 15 N 6.588806 5.807146 4.419071 4.042749 6.434014 16 N 7.162866 6.510725 5.141678 4.888033 7.213387 17 N 7.979357 7.413623 6.076155 5.880349 8.148220 18 H 5.140927 4.158248 2.837416 2.282307 4.641072 19 H 5.267068 4.312895 2.987840 2.467731 4.814912 11 12 13 14 15 11 H 0.000000 12 H 2.479500 0.000000 13 H 4.295418 2.486164 0.000000 14 O 6.071866 4.835467 2.457920 0.000000 15 N 7.659112 7.115135 5.021883 2.736019 0.000000 16 N 8.241841 7.441787 5.181090 2.781354 1.252428 17 N 9.051031 8.079333 5.745643 3.412836 2.369973 18 H 6.149379 6.134459 4.590300 3.107065 2.039151 19 H 6.282120 6.206206 4.602325 3.065622 2.122061 16 17 18 19 16 N 0.000000 17 N 1.129366 0.000000 18 H 3.171052 4.288496 0.000000 19 H 2.675582 3.584510 1.757601 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429711 1.041383 -0.192066 2 6 0 0.571484 -0.223155 -0.196530 3 6 0 -0.910461 -0.073884 -0.060945 4 6 0 -1.690513 -1.235715 -0.076419 5 6 0 -3.069564 -1.156540 0.041835 6 6 0 -3.688636 0.084810 0.180343 7 6 0 -2.922751 1.245492 0.199186 8 6 0 -1.539806 1.167911 0.080404 9 1 0 -0.962325 2.083482 0.097836 10 1 0 -3.401388 2.211383 0.306768 11 1 0 -4.766494 0.146649 0.273327 12 1 0 -3.665354 -2.061199 0.026726 13 1 0 -1.191564 -2.190145 -0.184809 14 8 0 1.095568 -1.305983 -0.354084 15 7 0 2.819137 0.809692 -0.551643 16 7 0 3.474042 0.032961 0.180726 17 7 0 4.243634 -0.573900 0.741901 18 1 0 1.047960 1.747049 -0.929048 19 1 0 1.340144 1.527560 0.790142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0422916 0.4584583 0.4101362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.6144248813 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.77D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 0.010007 -0.000903 0.000059 Ang= 1.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.635174141 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287438 -0.003769197 -0.000995072 2 6 -0.000627552 0.007740929 0.003113495 3 6 -0.000771170 -0.002256827 0.000436780 4 6 0.000479343 0.000117181 0.000113982 5 6 0.000205659 0.000018427 -0.000034819 6 6 -0.000404878 0.000034633 0.000222483 7 6 -0.000292243 -0.000101793 -0.000182555 8 6 -0.000067949 0.000024791 -0.000004725 9 1 -0.000098796 -0.000088704 0.000056880 10 1 -0.000109495 0.000004191 0.000048630 11 1 -0.000097395 0.000017840 0.000040953 12 1 0.000087219 -0.000015893 -0.000014427 13 1 0.000080495 -0.000010164 -0.000036596 14 8 0.002706362 -0.003319975 -0.000031786 15 7 -0.012695151 -0.011735477 0.004264134 16 7 0.008415337 0.010424212 -0.010113912 17 7 0.003642317 0.002183726 0.003047677 18 1 0.000046512 0.000416476 0.000012560 19 1 -0.000211179 0.000315623 0.000056318 ------------------------------------------------------------------- Cartesian Forces: Max 0.012695151 RMS 0.003595120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018689477 RMS 0.002368089 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 7 6 DE= 7.32D-05 DEPred=-1.28D-03 R=-5.71D-02 Trust test=-5.71D-02 RLast= 3.07D-01 DXMaxT set to 1.06D-01 ITU= -1 1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00246 0.00359 0.01289 0.01741 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03151 0.04210 0.05248 Eigenvalues --- 0.06147 0.07038 0.11587 0.14109 0.15707 Eigenvalues --- 0.15997 0.16000 0.16000 0.16003 0.17683 Eigenvalues --- 0.21969 0.22000 0.22183 0.23709 0.24860 Eigenvalues --- 0.25034 0.27278 0.28725 0.29878 0.33423 Eigenvalues --- 0.34627 0.34794 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.35040 0.38258 0.38406 0.41722 Eigenvalues --- 0.41772 0.41804 0.43523 0.62835 0.75138 Eigenvalues --- 1.09899 RFO step: Lambda=-4.39029864D-04 EMin= 2.36380584D-03 Quartic linear search produced a step of -0.51836. Iteration 1 RMS(Cart)= 0.02268964 RMS(Int)= 0.00094084 Iteration 2 RMS(Cart)= 0.00104492 RMS(Int)= 0.00013292 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00013292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88802 0.00376 0.00217 0.00517 0.00733 2.89536 R2 2.74725 0.00174 -0.00223 0.00873 0.00650 2.75375 R3 2.05871 0.00034 0.00330 -0.00249 0.00081 2.05951 R4 2.07794 -0.00037 -0.00061 -0.00039 -0.00100 2.07695 R5 2.82628 -0.00070 0.00069 -0.00443 -0.00374 2.82254 R6 2.29273 -0.00232 -0.00199 -0.00197 -0.00395 2.28878 R7 2.64465 0.00020 0.00244 -0.00406 -0.00163 2.64303 R8 2.64434 -0.00047 -0.00019 -0.00174 -0.00193 2.64241 R9 2.61987 -0.00016 -0.00039 -0.00140 -0.00178 2.61809 R10 2.04548 -0.00009 -0.00000 -0.00057 -0.00057 2.04491 R11 2.63438 -0.00053 -0.00068 -0.00139 -0.00206 2.63232 R12 2.04720 -0.00001 0.00004 -0.00041 -0.00037 2.04683 R13 2.62809 0.00011 0.00075 -0.00223 -0.00148 2.62661 R14 2.04776 -0.00007 -0.00007 -0.00035 -0.00042 2.04734 R15 2.62710 -0.00034 -0.00047 -0.00156 -0.00203 2.62507 R16 2.04720 -0.00012 -0.00027 -0.00021 -0.00048 2.04672 R17 2.04585 -0.00005 -0.00015 -0.00022 -0.00036 2.04549 R18 2.36675 -0.01869 -0.02901 0.00271 -0.02630 2.34045 R19 2.13419 -0.00386 -0.00551 0.00283 -0.00268 2.13152 A1 1.98681 0.00342 0.02218 -0.00775 0.01451 2.00132 A2 1.91474 -0.00085 -0.00028 -0.00175 -0.00182 1.91292 A3 1.89938 -0.00091 -0.00716 0.00044 -0.00680 1.89258 A4 1.84503 -0.00117 0.00085 -0.00734 -0.00627 1.83876 A5 1.94899 -0.00098 -0.01052 0.01047 -0.00010 1.94889 A6 1.86433 0.00031 -0.00686 0.00649 -0.00032 1.86400 A7 2.06416 -0.00011 -0.00059 -0.00269 -0.00261 2.06155 A8 2.09010 0.00160 0.00316 0.00212 0.00595 2.09605 A9 2.12806 -0.00140 -0.00367 0.00040 -0.00261 2.12546 A10 2.05831 0.00068 -0.00153 0.00357 0.00204 2.06036 A11 2.14524 -0.00066 0.00355 -0.00610 -0.00254 2.14270 A12 2.07963 -0.00001 -0.00203 0.00253 0.00050 2.08013 A13 2.10144 0.00011 0.00200 -0.00229 -0.00029 2.10115 A14 2.06712 -0.00004 -0.00231 0.00261 0.00031 2.06742 A15 2.11463 -0.00006 0.00030 -0.00032 -0.00002 2.11461 A16 2.09562 -0.00018 -0.00100 0.00082 -0.00017 2.09545 A17 2.09229 0.00018 0.00066 -0.00032 0.00033 2.09262 A18 2.09527 0.00000 0.00034 -0.00050 -0.00016 2.09511 A19 2.09434 0.00009 -0.00030 0.00069 0.00039 2.09473 A20 2.09562 -0.00013 -0.00018 -0.00023 -0.00041 2.09521 A21 2.09323 0.00004 0.00048 -0.00045 0.00002 2.09325 A22 2.09451 0.00010 0.00112 -0.00127 -0.00015 2.09436 A23 2.09687 -0.00003 -0.00003 0.00003 -0.00000 2.09687 A24 2.09180 -0.00007 -0.00109 0.00124 0.00015 2.09196 A25 2.10082 -0.00009 0.00020 -0.00046 -0.00026 2.10056 A26 2.10856 -0.00006 0.00097 -0.00160 -0.00063 2.10793 A27 2.07380 0.00015 -0.00117 0.00206 0.00089 2.07469 A28 2.04201 -0.00212 0.01243 -0.01343 -0.00100 2.04101 A29 3.33997 -0.00700 -0.02180 -0.07667 -0.09847 3.24150 A30 3.11319 -0.00199 -0.00721 -0.00267 -0.00989 3.10331 D1 -2.97113 -0.00091 -0.03676 0.02227 -0.01439 -2.98552 D2 0.12670 0.00142 0.02826 0.01797 0.04625 0.17295 D3 -0.90795 -0.00079 -0.02101 0.00676 -0.01426 -0.92222 D4 2.18988 0.00154 0.04401 0.00246 0.04638 2.23625 D5 1.12605 -0.00141 -0.03335 0.01382 -0.01951 1.10654 D6 -2.05930 0.00092 0.03167 0.00952 0.04113 -2.01817 D7 -1.05604 0.00009 0.06776 -0.08570 -0.01809 -1.07413 D8 3.12436 -0.00006 0.05389 -0.07401 -0.02005 3.10431 D9 1.10331 0.00073 0.06668 -0.08277 -0.01601 1.08730 D10 3.13303 0.00109 0.03476 -0.01443 0.02039 -3.12977 D11 -0.00964 0.00110 0.03333 -0.01132 0.02207 0.01244 D12 0.03620 -0.00138 -0.03141 -0.01008 -0.04155 -0.00535 D13 -3.10646 -0.00136 -0.03285 -0.00696 -0.03987 3.13685 D14 -3.13849 0.00004 -0.00198 -0.00158 -0.00356 3.14114 D15 0.00059 0.00003 -0.00137 0.00136 -0.00001 0.00057 D16 0.00414 0.00002 -0.00061 -0.00457 -0.00518 -0.00104 D17 -3.13998 0.00001 -0.00000 -0.00163 -0.00163 3.14158 D18 3.13881 -0.00002 0.00311 0.00125 0.00436 -3.14001 D19 -0.00112 -0.00006 0.00199 -0.00119 0.00081 -0.00031 D20 -0.00387 -0.00001 0.00166 0.00440 0.00606 0.00220 D21 3.13939 -0.00004 0.00054 0.00197 0.00251 -3.14129 D22 -0.00257 -0.00001 -0.00001 0.00225 0.00224 -0.00032 D23 3.13936 -0.00000 -0.00006 0.00261 0.00255 -3.14128 D24 -3.14157 0.00000 -0.00064 -0.00077 -0.00140 3.14021 D25 0.00035 0.00001 -0.00068 -0.00041 -0.00110 -0.00074 D26 0.00068 -0.00002 -0.00040 0.00028 -0.00012 0.00056 D27 -3.14100 -0.00001 -0.00013 -0.00036 -0.00049 -3.14148 D28 -3.14125 -0.00002 -0.00035 -0.00007 -0.00043 3.14151 D29 0.00026 -0.00001 -0.00008 -0.00072 -0.00079 -0.00053 D30 -0.00041 0.00004 0.00144 -0.00044 0.00101 0.00059 D31 -3.14153 0.00002 0.00004 -0.00021 -0.00017 3.14149 D32 3.14126 0.00002 0.00117 0.00020 0.00137 -3.14055 D33 0.00015 0.00000 -0.00024 0.00044 0.00020 0.00035 D34 0.00203 -0.00002 -0.00208 -0.00194 -0.00401 -0.00198 D35 -3.14119 0.00001 -0.00098 0.00045 -0.00053 3.14146 D36 -3.14004 -0.00000 -0.00068 -0.00217 -0.00285 3.14030 D37 -0.00007 0.00003 0.00042 0.00022 0.00064 0.00056 Item Value Threshold Converged? Maximum Force 0.018689 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.105202 0.001800 NO RMS Displacement 0.023076 0.001200 NO Predicted change in Energy=-7.851604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062518 -0.139795 0.195876 2 6 0 0.005419 -0.092356 1.725790 3 6 0 1.352102 -0.033436 2.369124 4 6 0 1.412920 -0.004763 3.766137 5 6 0 2.636678 0.049425 4.413361 6 6 0 3.816701 0.075325 3.673619 7 6 0 3.767551 0.047487 2.284823 8 6 0 2.541362 -0.005464 1.634185 9 1 0 2.524352 -0.026326 0.552095 10 1 0 4.683828 0.067640 1.707683 11 1 0 4.773560 0.117599 4.179980 12 1 0 2.674568 0.071030 5.495616 13 1 0 0.485438 -0.026870 4.323155 14 8 0 -1.013392 -0.120751 2.380124 15 7 0 -1.401860 0.010169 -0.358355 16 7 0 -2.236348 -0.851603 -0.050313 17 7 0 -3.069785 -1.583487 0.154622 18 1 0 0.516391 0.683855 -0.221537 19 1 0 0.415801 -1.068885 -0.144661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532156 0.000000 3 C 2.595278 1.493621 0.000000 4 C 3.865477 2.480271 1.398630 0.000000 5 C 5.010853 3.763863 2.415762 1.385431 0.000000 6 C 5.214337 4.283459 2.790660 2.406894 1.392962 7 C 4.366716 3.806010 2.418275 2.782321 2.410301 8 C 2.977746 2.539084 1.398305 2.412178 2.781352 9 H 2.613746 2.779738 2.162363 3.400854 3.863642 10 H 4.985619 4.681179 3.398252 3.865399 3.392911 11 H 6.271124 5.366778 3.874067 3.388236 2.150670 12 H 5.968528 4.621973 3.396289 2.142101 1.083133 13 H 4.165026 2.642161 2.137613 1.082119 2.154482 14 O 2.382323 1.211171 2.367131 2.796690 4.181630 15 N 1.457222 2.516864 3.876254 4.993460 6.251448 16 N 2.300611 2.959141 4.404547 5.347857 6.669529 17 N 3.336106 3.761505 5.182640 5.969091 7.305271 18 H 1.089848 2.157702 2.815039 4.144816 5.136185 19 H 1.099073 2.149560 2.875400 4.173840 5.192155 6 7 8 9 10 6 C 0.000000 7 C 1.389944 0.000000 8 C 2.406721 1.389127 0.000000 9 H 3.380001 2.133855 1.082424 0.000000 10 H 2.148691 1.083079 2.144972 2.451030 0.000000 11 H 1.083406 2.146763 3.388057 4.270972 2.474430 12 H 2.150386 3.391807 3.864485 4.946760 4.287840 13 H 3.395534 3.864271 3.384944 4.286965 4.947333 14 O 5.004136 4.784852 3.634005 3.983245 5.739859 15 N 6.595031 5.806083 4.418083 4.030558 6.427084 16 N 7.167026 6.504462 5.136145 4.869111 7.198916 17 N 7.909405 7.344862 6.013671 5.820405 8.078164 18 H 5.141458 4.154137 2.831850 2.266004 4.633481 19 H 5.239714 4.287530 2.968698 2.453240 4.789460 11 12 13 14 15 11 H 0.000000 12 H 2.477667 0.000000 13 H 4.292943 2.485264 0.000000 14 O 6.065073 4.831575 2.455744 0.000000 15 N 7.664453 7.133718 5.047752 2.768991 0.000000 16 N 8.244607 7.464962 5.216850 2.817230 1.238511 17 N 8.978601 8.016310 5.695554 3.364700 2.363231 18 H 6.149593 6.141589 4.600034 3.123502 2.037709 19 H 6.253026 6.181760 4.588249 3.052227 2.124597 16 17 18 19 16 N 0.000000 17 N 1.127950 0.000000 18 H 3.156662 4.259459 0.000000 19 H 2.662706 3.536057 1.757306 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435821 1.031969 -0.195490 2 6 0 0.571004 -0.232406 -0.226340 3 6 0 -0.907118 -0.078041 -0.077244 4 6 0 -1.693858 -1.234334 -0.091125 5 6 0 -3.069942 -1.147346 0.043956 6 6 0 -3.678976 0.096259 0.195175 7 6 0 -2.906470 1.251663 0.210038 8 6 0 -1.526715 1.166418 0.073351 9 1 0 -0.942835 2.077753 0.087353 10 1 0 -3.377951 2.219646 0.327407 11 1 0 -4.755081 0.164016 0.300891 12 1 0 -3.671579 -2.047944 0.032399 13 1 0 -1.202151 -2.191133 -0.208343 14 8 0 1.089427 -1.319909 -0.350879 15 7 0 2.833611 0.821505 -0.549587 16 7 0 3.487937 0.060678 0.176299 17 7 0 4.178301 -0.601828 0.773587 18 1 0 1.058897 1.750598 -0.922999 19 1 0 1.333871 1.498764 0.794294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0081237 0.4613361 0.4124395 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.2637028609 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.71D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999956 0.009273 -0.000366 0.001383 Ang= 1.08 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000960 0.000585 0.001293 Ang= -0.20 deg. 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) = -548.635797756 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223379 0.000107391 -0.001563702 2 6 -0.000519557 0.000185315 0.000361579 3 6 -0.000201152 0.000230772 -0.000393094 4 6 -0.000230783 -0.000224767 0.000365861 5 6 0.000155099 0.000054859 0.000655995 6 6 0.000414911 0.000042672 0.000432832 7 6 0.000453937 -0.000002514 -0.000445583 8 6 0.000123373 -0.000155715 -0.000527407 9 1 0.000067445 -0.000006526 0.000025250 10 1 0.000068599 0.000015722 -0.000036381 11 1 0.000074756 -0.000006738 0.000093502 12 1 0.000053191 0.000037371 0.000130657 13 1 -0.000118246 0.000002847 0.000048548 14 8 -0.000806865 -0.000125827 0.000274782 15 7 -0.006207590 -0.003508875 -0.000139284 16 7 0.007257499 0.002581608 0.003180243 17 7 -0.001421235 0.000783641 -0.002446396 18 1 0.000226432 -0.000086358 -0.000038925 19 1 -0.000613194 0.000075122 0.000021522 ------------------------------------------------------------------- Cartesian Forces: Max 0.007257499 RMS 0.001548049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006253253 RMS 0.001012036 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 DE= -5.50D-04 DEPred=-7.85D-04 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.7838D-01 8.3762D-01 Trust test= 7.01D-01 RLast= 2.79D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00241 0.00330 0.01290 0.01740 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03254 0.04390 0.05421 Eigenvalues --- 0.06826 0.11577 0.13339 0.14139 0.15664 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.17655 Eigenvalues --- 0.20803 0.22000 0.22038 0.23653 0.24889 Eigenvalues --- 0.25028 0.26822 0.28830 0.29484 0.33441 Eigenvalues --- 0.34577 0.34793 0.34811 0.34813 0.34813 Eigenvalues --- 0.34814 0.35047 0.38255 0.38386 0.41704 Eigenvalues --- 0.41767 0.41805 0.43850 0.67347 0.75251 Eigenvalues --- 1.07017 RFO step: Lambda=-2.84530130D-04 EMin= 2.31475668D-03 Quartic linear search produced a step of -0.22952. Iteration 1 RMS(Cart)= 0.01567607 RMS(Int)= 0.00035522 Iteration 2 RMS(Cart)= 0.00047527 RMS(Int)= 0.00002818 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 0.00098 -0.00072 0.00424 0.00351 2.89887 R2 2.75375 0.00009 -0.00248 0.00317 0.00069 2.75444 R3 2.05951 0.00007 0.00128 -0.00178 -0.00051 2.05901 R4 2.07695 -0.00034 -0.00004 -0.00027 -0.00031 2.07664 R5 2.82254 0.00092 0.00116 0.00165 0.00282 2.82535 R6 2.28878 0.00083 0.00003 0.00233 0.00236 2.29114 R7 2.64303 0.00093 0.00145 0.00063 0.00209 2.64511 R8 2.64241 0.00079 0.00036 0.00129 0.00165 2.64407 R9 2.61809 0.00077 0.00024 0.00198 0.00222 2.62031 R10 2.04491 0.00013 0.00013 0.00036 0.00049 2.04540 R11 2.63232 0.00047 0.00017 0.00162 0.00179 2.63411 R12 2.04683 0.00013 0.00010 0.00035 0.00045 2.04728 R13 2.62661 0.00080 0.00067 0.00142 0.00209 2.62870 R14 2.04734 0.00011 0.00006 0.00034 0.00040 2.04774 R15 2.62507 0.00070 0.00026 0.00194 0.00220 2.62727 R16 2.04672 0.00008 -0.00001 0.00039 0.00039 2.04711 R17 2.04549 -0.00003 0.00002 0.00033 0.00035 2.04583 R18 2.34045 -0.00609 -0.00681 -0.00230 -0.00911 2.33134 R19 2.13152 0.00010 -0.00182 0.00536 0.00353 2.13505 A1 2.00132 -0.00157 0.00649 -0.01736 -0.01086 1.99046 A2 1.91292 0.00040 0.00030 0.00303 0.00341 1.91633 A3 1.89258 0.00056 -0.00161 0.00211 0.00046 1.89304 A4 1.83876 0.00075 0.00181 0.00500 0.00690 1.84566 A5 1.94889 -0.00000 -0.00463 0.00401 -0.00068 1.94821 A6 1.86400 -0.00004 -0.00296 0.00478 0.00181 1.86581 A7 2.06155 0.00043 0.00034 0.00043 0.00088 2.06243 A8 2.09605 -0.00045 0.00003 -0.00178 -0.00163 2.09442 A9 2.12546 0.00003 -0.00103 0.00136 0.00044 2.12589 A10 2.06036 -0.00011 -0.00115 0.00174 0.00059 2.06095 A11 2.14270 0.00040 0.00216 -0.00257 -0.00041 2.14229 A12 2.08013 -0.00029 -0.00101 0.00083 -0.00018 2.07994 A13 2.10115 0.00022 0.00095 -0.00063 0.00032 2.10147 A14 2.06742 -0.00013 -0.00109 0.00116 0.00006 2.06749 A15 2.11461 -0.00009 0.00014 -0.00052 -0.00039 2.11423 A16 2.09545 -0.00006 -0.00040 0.00018 -0.00023 2.09522 A17 2.09262 0.00008 0.00021 0.00015 0.00036 2.09298 A18 2.09511 -0.00002 0.00019 -0.00032 -0.00014 2.09498 A19 2.09473 -0.00001 -0.00022 0.00017 -0.00005 2.09468 A20 2.09521 -0.00004 0.00001 -0.00015 -0.00014 2.09507 A21 2.09325 0.00006 0.00021 -0.00002 0.00019 2.09344 A22 2.09436 0.00008 0.00053 -0.00037 0.00016 2.09452 A23 2.09687 -0.00005 -0.00001 -0.00009 -0.00010 2.09677 A24 2.09196 -0.00004 -0.00052 0.00046 -0.00006 2.09190 A25 2.10056 0.00006 0.00015 -0.00017 -0.00002 2.10054 A26 2.10793 0.00004 0.00057 -0.00068 -0.00010 2.10783 A27 2.07469 -0.00010 -0.00072 0.00084 0.00012 2.07481 A28 2.04101 -0.00087 0.00573 -0.00370 0.00203 2.04304 A29 3.24150 0.00625 0.01295 0.03073 0.04368 3.28518 A30 3.10331 -0.00007 -0.00092 -0.00164 -0.00257 3.10074 D1 -2.98552 -0.00035 -0.01297 0.00990 -0.00303 -2.98855 D2 0.17295 -0.00028 0.00190 0.00972 0.01164 0.18459 D3 -0.92222 -0.00012 -0.00603 0.00715 0.00111 -0.92111 D4 2.23625 -0.00006 0.00884 0.00698 0.01579 2.25204 D5 1.10654 0.00036 -0.01029 0.01570 0.00541 1.11196 D6 -2.01817 0.00043 0.00458 0.01553 0.02009 -1.99808 D7 -1.07413 0.00008 0.03415 -0.07140 -0.03731 -1.11144 D8 3.10431 -0.00002 0.02846 -0.06841 -0.03991 3.06441 D9 1.08730 -0.00040 0.03320 -0.07891 -0.04568 1.04162 D10 -3.12977 0.00006 0.01071 -0.00750 0.00323 -3.12654 D11 0.01244 -0.00001 0.00969 -0.00864 0.00107 0.01351 D12 -0.00535 -0.00002 -0.00437 -0.00736 -0.01175 -0.01710 D13 3.13685 -0.00008 -0.00539 -0.00849 -0.01390 3.12295 D14 3.14114 0.00002 -0.00006 0.00039 0.00032 3.14146 D15 0.00057 -0.00003 -0.00060 -0.00039 -0.00100 -0.00043 D16 -0.00104 0.00008 0.00092 0.00148 0.00240 0.00135 D17 3.14158 0.00003 0.00037 0.00070 0.00108 -3.14053 D18 -3.14001 0.00000 0.00038 -0.00013 0.00024 -3.13977 D19 -0.00031 0.00002 0.00070 -0.00006 0.00063 0.00032 D20 0.00220 -0.00006 -0.00066 -0.00128 -0.00194 0.00026 D21 -3.14129 -0.00004 -0.00034 -0.00121 -0.00154 3.14036 D22 -0.00032 -0.00005 -0.00052 -0.00084 -0.00136 -0.00169 D23 -3.14128 -0.00005 -0.00061 -0.00067 -0.00128 3.14062 D24 3.14021 0.00000 0.00004 -0.00005 -0.00001 3.14021 D25 -0.00074 0.00000 -0.00005 0.00012 0.00007 -0.00067 D26 0.00056 -0.00000 -0.00015 -0.00001 -0.00016 0.00040 D27 -3.14148 0.00001 0.00006 0.00020 0.00026 -3.14122 D28 3.14151 -0.00000 -0.00006 -0.00018 -0.00023 3.14128 D29 -0.00053 0.00001 0.00015 0.00004 0.00018 -0.00035 D30 0.00059 0.00002 0.00041 0.00021 0.00061 0.00121 D31 3.14149 0.00001 0.00005 0.00033 0.00039 -3.14131 D32 -3.14055 0.00001 0.00020 -0.00001 0.00020 -3.14035 D33 0.00035 -0.00000 -0.00015 0.00012 -0.00003 0.00032 D34 -0.00198 0.00001 0.00000 0.00045 0.00045 -0.00154 D35 3.14146 -0.00001 -0.00031 0.00038 0.00006 3.14152 D36 3.14030 0.00002 0.00035 0.00032 0.00067 3.14098 D37 0.00056 0.00000 0.00004 0.00025 0.00029 0.00085 Item Value Threshold Converged? Maximum Force 0.006253 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.115957 0.001800 NO RMS Displacement 0.015690 0.001200 NO Predicted change in Energy=-1.996432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067430 -0.136146 0.199844 2 6 0 0.004229 -0.083965 1.731296 3 6 0 1.353359 -0.028046 2.373231 4 6 0 1.417218 0.000943 3.771207 5 6 0 2.643273 0.052797 4.416789 6 6 0 3.822719 0.074370 3.674207 7 6 0 3.770674 0.044367 2.284454 8 6 0 2.542101 -0.005696 1.635603 9 1 0 2.522906 -0.028356 0.553403 10 1 0 4.686085 0.060788 1.705442 11 1 0 4.780804 0.114549 4.178875 12 1 0 2.683491 0.075859 5.499169 13 1 0 0.490635 -0.017795 4.330346 14 8 0 -1.014550 -0.121848 2.387504 15 7 0 -1.414082 0.014539 -0.337174 16 7 0 -2.233246 -0.862882 -0.052399 17 7 0 -3.080409 -1.596088 0.093260 18 1 0 0.513569 0.681927 -0.224873 19 1 0 0.401417 -1.070525 -0.138859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534015 0.000000 3 C 2.598834 1.495111 0.000000 4 C 3.870091 2.482939 1.399734 0.000000 5 C 5.016596 3.767642 2.417963 1.386606 0.000000 6 C 5.220036 4.287288 2.792986 2.408576 1.393911 7 C 4.371410 3.809010 2.420029 2.784076 2.412044 8 C 2.981287 2.540881 1.399180 2.413755 2.783640 9 H 2.616575 2.781053 2.163242 3.402598 3.866112 10 H 4.990142 4.684164 3.400132 3.867359 3.394782 11 H 6.277014 5.370820 3.876604 3.390105 2.151616 12 H 5.974559 4.626106 3.398755 2.143574 1.083372 13 H 4.169711 2.645002 2.138854 1.082378 2.155529 14 O 2.383925 1.212417 2.369809 2.800572 4.186665 15 N 1.457589 2.509956 3.873866 4.989513 6.250101 16 N 2.298376 2.965565 4.409577 5.356495 6.677765 17 N 3.349752 3.805873 5.226406 6.025483 7.360181 18 H 1.089581 2.161623 2.821250 4.153189 5.145529 19 H 1.098909 2.151403 2.881589 4.179535 5.200163 6 7 8 9 10 6 C 0.000000 7 C 1.391051 0.000000 8 C 2.408796 1.390289 0.000000 9 H 3.382230 2.135123 1.082607 0.000000 10 H 2.149795 1.083283 2.146151 2.452445 0.000000 11 H 1.083619 2.148050 3.390351 4.273472 2.475829 12 H 2.151355 3.393722 3.867012 4.949469 4.289868 13 H 3.397322 3.866290 3.386783 4.289002 4.949555 14 O 5.009319 4.789219 3.637116 3.985758 5.744197 15 N 6.596882 5.809950 4.420820 4.036687 6.433231 16 N 7.172221 6.506231 5.136931 4.866664 7.198633 17 N 7.954042 7.377653 6.043244 5.836665 8.103259 18 H 5.149993 4.160762 2.837101 2.268844 4.639162 19 H 5.249339 4.297362 2.977433 2.462937 4.799968 11 12 13 14 15 11 H 0.000000 12 H 2.478587 0.000000 13 H 4.294881 2.486671 0.000000 14 O 6.070504 4.837050 2.459887 0.000000 15 N 7.666897 7.131393 5.041304 2.757191 0.000000 16 N 8.249602 7.474988 5.228973 2.826213 1.233692 17 N 9.023147 8.077240 5.761620 3.421215 2.357126 18 H 6.158263 6.151466 4.608705 3.131408 2.043001 19 H 6.263086 6.189460 4.592385 3.047534 2.124319 16 17 18 19 16 N 0.000000 17 N 1.129820 0.000000 18 H 3.156133 4.266994 0.000000 19 H 2.644247 3.528911 1.758142 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437640 1.022566 -0.207202 2 6 0 0.566382 -0.239726 -0.234223 3 6 0 -0.912262 -0.080135 -0.080926 4 6 0 -1.703805 -1.234550 -0.087394 5 6 0 -3.080360 -1.142383 0.051454 6 6 0 -3.684853 0.104730 0.200730 7 6 0 -2.907425 1.258220 0.210051 8 6 0 -1.527275 1.167654 0.069024 9 1 0 -0.939919 2.077025 0.078794 10 1 0 -3.375152 2.228396 0.326205 11 1 0 -4.760596 0.176569 0.309571 12 1 0 -3.685537 -2.040941 0.044448 13 1 0 -1.215946 -2.193792 -0.203116 14 8 0 1.083321 -1.330908 -0.344002 15 7 0 2.831717 0.789720 -0.563430 16 7 0 3.487198 0.058583 0.183416 17 7 0 4.220136 -0.558440 0.782231 18 1 0 1.063727 1.744653 -0.932437 19 1 0 1.345238 1.488062 0.783948 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0181805 0.4583748 0.4105867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.6063200819 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.004514 -0.000447 0.000200 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.635956266 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143467 0.000423848 -0.000355516 2 6 -0.000827542 -0.001616439 0.001542110 3 6 -0.000328266 0.000576654 -0.000168052 4 6 0.000390763 -0.000016960 0.000059476 5 6 -0.000023558 -0.000028487 -0.000261338 6 6 -0.000293139 -0.000006461 -0.000062157 7 6 -0.000281337 -0.000063626 -0.000011683 8 6 0.000265134 0.000033725 0.000264725 9 1 0.000074559 0.000029706 0.000137157 10 1 -0.000069301 -0.000009477 0.000043642 11 1 -0.000058731 0.000003774 -0.000011696 12 1 0.000003000 0.000014821 -0.000058858 13 1 0.000025928 -0.000001652 -0.000065959 14 8 0.001270564 0.000435180 -0.000872220 15 7 0.000223124 -0.000164971 -0.000161351 16 7 -0.001997374 -0.001557733 -0.000089592 17 7 0.001987098 0.001671472 0.000049367 18 1 -0.000082061 0.000124668 -0.000149012 19 1 -0.000422327 0.000151958 0.000170956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997374 RMS 0.000637536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568177 RMS 0.000374131 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 DE= -1.59D-04 DEPred=-2.00D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 3.0000D-01 2.7680D-01 Trust test= 7.94D-01 RLast= 9.23D-02 DXMaxT set to 2.77D-01 ITU= 1 1 -1 1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00242 0.00452 0.01289 0.01739 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03281 0.04390 0.05349 Eigenvalues --- 0.06729 0.11591 0.13584 0.14559 0.15618 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.17625 Eigenvalues --- 0.20507 0.22000 0.22033 0.23593 0.24880 Eigenvalues --- 0.25161 0.26208 0.28832 0.29530 0.33395 Eigenvalues --- 0.34643 0.34798 0.34811 0.34813 0.34813 Eigenvalues --- 0.34815 0.35048 0.38258 0.38439 0.41756 Eigenvalues --- 0.41784 0.41803 0.44239 0.67922 0.75726 Eigenvalues --- 1.11331 RFO step: Lambda=-4.12095468D-05 EMin= 2.31627649D-03 Quartic linear search produced a step of -0.16631. Iteration 1 RMS(Cart)= 0.01818095 RMS(Int)= 0.00015833 Iteration 2 RMS(Cart)= 0.00022231 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89887 0.00051 -0.00058 0.00318 0.00259 2.90146 R2 2.75444 -0.00012 -0.00012 0.00026 0.00014 2.75459 R3 2.05901 0.00011 0.00008 -0.00000 0.00008 2.05909 R4 2.07664 -0.00036 0.00005 -0.00081 -0.00076 2.07588 R5 2.82535 -0.00030 -0.00047 -0.00007 -0.00053 2.82482 R6 2.29114 -0.00155 -0.00039 -0.00133 -0.00173 2.28941 R7 2.64511 -0.00015 -0.00035 0.00018 -0.00017 2.64495 R8 2.64407 -0.00011 -0.00027 0.00010 -0.00017 2.64389 R9 2.62031 -0.00039 -0.00037 -0.00025 -0.00062 2.61969 R10 2.04540 -0.00006 -0.00008 0.00002 -0.00006 2.04534 R11 2.63411 -0.00038 -0.00030 -0.00033 -0.00063 2.63348 R12 2.04728 -0.00006 -0.00008 -0.00003 -0.00010 2.04717 R13 2.62870 -0.00025 -0.00035 -0.00000 -0.00035 2.62835 R14 2.04774 -0.00006 -0.00007 -0.00004 -0.00011 2.04764 R15 2.62727 -0.00042 -0.00037 -0.00033 -0.00069 2.62657 R16 2.04711 -0.00008 -0.00006 -0.00010 -0.00016 2.04695 R17 2.04583 -0.00014 -0.00006 -0.00021 -0.00027 2.04557 R18 2.33134 -0.00008 0.00151 0.00043 0.00194 2.33328 R19 2.13505 -0.00257 -0.00059 -0.00158 -0.00217 2.13288 A1 1.99046 0.00011 0.00181 0.00037 0.00218 1.99264 A2 1.91633 0.00029 -0.00057 0.00191 0.00134 1.91767 A3 1.89304 -0.00020 -0.00008 -0.00127 -0.00134 1.89170 A4 1.84566 -0.00017 -0.00115 0.00194 0.00079 1.84645 A5 1.94821 -0.00014 0.00011 -0.00477 -0.00465 1.94357 A6 1.86581 0.00014 -0.00030 0.00215 0.00185 1.86766 A7 2.06243 0.00032 -0.00015 0.00146 0.00130 2.06372 A8 2.09442 -0.00019 0.00027 0.00040 0.00066 2.09507 A9 2.12589 -0.00012 -0.00007 -0.00158 -0.00167 2.12423 A10 2.06095 -0.00015 -0.00010 -0.00019 -0.00029 2.06066 A11 2.14229 0.00028 0.00007 0.00048 0.00055 2.14284 A12 2.07994 -0.00014 0.00003 -0.00030 -0.00027 2.07968 A13 2.10147 0.00008 -0.00005 0.00031 0.00026 2.10173 A14 2.06749 -0.00008 -0.00001 -0.00011 -0.00012 2.06737 A15 2.11423 0.00000 0.00006 -0.00021 -0.00014 2.11408 A16 2.09522 -0.00002 0.00004 -0.00020 -0.00016 2.09506 A17 2.09298 0.00001 -0.00006 0.00019 0.00013 2.09311 A18 2.09498 0.00000 0.00002 0.00001 0.00004 2.09501 A19 2.09468 0.00003 0.00001 0.00008 0.00009 2.09477 A20 2.09507 -0.00003 0.00002 -0.00016 -0.00014 2.09493 A21 2.09344 0.00000 -0.00003 0.00008 0.00005 2.09349 A22 2.09452 0.00002 -0.00003 0.00013 0.00010 2.09462 A23 2.09677 -0.00001 0.00002 -0.00004 -0.00003 2.09674 A24 2.09190 -0.00001 0.00001 -0.00009 -0.00008 2.09182 A25 2.10054 0.00002 0.00000 -0.00003 -0.00003 2.10051 A26 2.10783 0.00006 0.00002 0.00026 0.00028 2.10811 A27 2.07481 -0.00008 -0.00002 -0.00023 -0.00026 2.07456 A28 2.04304 -0.00035 -0.00034 -0.00070 -0.00104 2.04201 A29 3.28518 -0.00074 -0.00726 0.00705 -0.00021 3.28497 A30 3.10074 -0.00027 0.00043 -0.00347 -0.00304 3.09770 D1 -2.98855 0.00015 0.00050 0.01652 0.01702 -2.97153 D2 0.18459 -0.00023 -0.00194 0.00639 0.00445 0.18904 D3 -0.92111 0.00020 -0.00019 0.02058 0.02040 -0.90071 D4 2.25204 -0.00017 -0.00263 0.01045 0.00783 2.25987 D5 1.11196 0.00041 -0.00090 0.02349 0.02259 1.13455 D6 -1.99808 0.00004 -0.00334 0.01336 0.01002 -1.98806 D7 -1.11144 0.00040 0.00621 0.02968 0.03589 -1.07555 D8 3.06441 0.00009 0.00664 0.02574 0.03237 3.09678 D9 1.04162 0.00010 0.00760 0.02448 0.03208 1.07370 D10 -3.12654 -0.00015 -0.00054 -0.00538 -0.00591 -3.13245 D11 0.01351 -0.00019 -0.00018 -0.00846 -0.00864 0.00487 D12 -0.01710 0.00022 0.00195 0.00498 0.00692 -0.01018 D13 3.12295 0.00019 0.00231 0.00190 0.00420 3.12715 D14 3.14146 -0.00003 -0.00005 -0.00086 -0.00091 3.14055 D15 -0.00043 -0.00003 0.00017 -0.00183 -0.00166 -0.00209 D16 0.00135 0.00000 -0.00040 0.00211 0.00171 0.00306 D17 -3.14053 0.00001 -0.00018 0.00114 0.00096 -3.13957 D18 -3.13977 0.00005 -0.00004 0.00169 0.00166 -3.13812 D19 0.00032 0.00004 -0.00011 0.00183 0.00173 0.00205 D20 0.00026 0.00001 0.00032 -0.00142 -0.00109 -0.00083 D21 3.14036 0.00000 0.00026 -0.00128 -0.00102 3.13933 D22 -0.00169 -0.00001 0.00023 -0.00138 -0.00115 -0.00284 D23 3.14062 -0.00001 0.00021 -0.00134 -0.00112 3.13949 D24 3.14021 -0.00001 0.00000 -0.00038 -0.00038 3.13982 D25 -0.00067 -0.00001 -0.00001 -0.00034 -0.00036 -0.00103 D26 0.00040 0.00000 0.00003 -0.00006 -0.00004 0.00036 D27 -3.14122 0.00000 -0.00004 0.00026 0.00022 -3.14101 D28 3.14128 0.00000 0.00004 -0.00010 -0.00006 3.14122 D29 -0.00035 0.00000 -0.00003 0.00022 0.00019 -0.00015 D30 0.00121 0.00001 -0.00010 0.00075 0.00065 0.00185 D31 -3.14131 0.00000 -0.00006 0.00041 0.00035 -3.14096 D32 -3.14035 0.00001 -0.00003 0.00042 0.00039 -3.13996 D33 0.00032 0.00000 0.00000 0.00009 0.00009 0.00041 D34 -0.00154 -0.00002 -0.00007 0.00000 -0.00007 -0.00161 D35 3.14152 -0.00001 -0.00001 -0.00013 -0.00014 3.14138 D36 3.14098 -0.00001 -0.00011 0.00034 0.00023 3.14120 D37 0.00085 0.00000 -0.00005 0.00020 0.00016 0.00101 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.080497 0.001800 NO RMS Displacement 0.018263 0.001200 NO Predicted change in Energy=-2.760628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061640 -0.147064 0.191456 2 6 0 0.008577 -0.104232 1.724638 3 6 0 1.355477 -0.036335 2.369436 4 6 0 1.415654 -0.008721 3.767515 5 6 0 2.639173 0.052836 4.416349 6 6 0 3.820051 0.084246 3.677022 7 6 0 3.771997 0.054292 2.287310 8 6 0 2.545983 -0.004758 1.635170 9 1 0 2.530267 -0.027071 0.553047 10 1 0 4.688753 0.078034 1.710846 11 1 0 4.776350 0.131810 4.184307 12 1 0 2.676349 0.075804 5.498785 13 1 0 0.487836 -0.035536 4.324206 14 8 0 -1.009679 -0.145550 2.379762 15 7 0 -1.405833 0.013183 -0.349148 16 7 0 -2.240338 -0.842409 -0.039159 17 7 0 -3.100487 -1.553491 0.129388 18 1 0 0.526331 0.668174 -0.229207 19 1 0 0.397945 -1.084419 -0.150400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535386 0.000000 3 C 2.600784 1.494829 0.000000 4 C 3.871658 2.482405 1.399646 0.000000 5 C 5.018373 3.766964 2.417784 1.386281 0.000000 6 C 5.222088 4.286568 2.792570 2.407894 1.393579 7 C 4.373776 3.808551 2.419613 2.783402 2.411659 8 C 2.984000 2.540930 1.399088 2.413411 2.783336 9 H 2.619757 2.781636 2.163212 3.402279 3.865662 10 H 4.992540 4.683745 3.399641 3.866600 3.394284 11 H 6.279074 5.370042 3.876133 3.389357 2.151187 12 H 5.976119 4.625322 3.398545 2.143313 1.083318 13 H 4.170609 2.644270 2.138674 1.082345 2.155123 14 O 2.384840 1.211504 2.367699 2.797646 4.183440 15 N 1.457664 2.512952 3.875304 4.990810 6.250888 16 N 2.298568 2.951865 4.402382 5.343415 6.668032 17 N 3.349101 3.783048 5.212982 6.001484 7.341799 18 H 1.089624 2.163837 2.817225 4.150045 5.140421 19 H 1.098507 2.151311 2.892217 4.188426 5.212643 6 7 8 9 10 6 C 0.000000 7 C 1.390865 0.000000 8 C 2.408388 1.389922 0.000000 9 H 3.381590 2.134521 1.082467 0.000000 10 H 2.149542 1.083198 2.145705 2.451654 0.000000 11 H 1.083563 2.147867 3.389880 4.272725 2.475596 12 H 2.151034 3.393299 3.866653 4.948964 4.289320 13 H 3.396594 3.865582 3.386418 4.288733 4.948763 14 O 5.006195 4.786743 3.635516 3.985241 5.741914 15 N 6.597345 5.810552 4.422068 4.038373 6.433643 16 N 7.169171 6.508817 5.139446 4.875875 7.205695 17 N 7.947435 7.380557 6.045541 5.849344 8.113886 18 H 5.142780 4.152596 2.829794 2.260762 4.630100 19 H 5.265524 4.315474 2.994660 2.481857 4.819394 11 12 13 14 15 11 H 0.000000 12 H 2.478103 0.000000 13 H 4.294058 2.486287 0.000000 14 O 6.067244 4.833643 2.456729 0.000000 15 N 7.667181 7.132072 5.042677 2.762080 0.000000 16 N 8.247465 7.462289 5.208928 2.802020 1.234719 17 N 9.018157 8.053375 5.725098 3.379047 2.356972 18 H 6.150565 6.146818 4.607630 3.134995 2.043687 19 H 6.280073 6.200849 4.596774 3.043781 2.120813 16 17 18 19 16 N 0.000000 17 N 1.128672 0.000000 18 H 3.157917 4.268277 0.000000 19 H 2.651695 3.540810 1.759055 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436991 1.037389 -0.184873 2 6 0 0.570084 -0.229525 -0.213356 3 6 0 -0.910378 -0.076891 -0.073900 4 6 0 -1.696152 -1.235051 -0.089150 5 6 0 -3.073998 -1.150183 0.037780 6 6 0 -3.685695 0.093268 0.185157 7 6 0 -2.914201 1.250388 0.204584 8 6 0 -1.532852 1.167242 0.074790 9 1 0 -0.950523 2.079559 0.092225 10 1 0 -3.387690 2.217802 0.319629 11 1 0 -4.762626 0.159423 0.284908 12 1 0 -3.674648 -2.051614 0.022968 13 1 0 -1.202599 -2.191577 -0.202883 14 8 0 1.090191 -1.317857 -0.326334 15 7 0 2.830791 0.815154 -0.549182 16 7 0 3.483344 0.052505 0.169894 17 7 0 4.212575 -0.591602 0.741951 18 1 0 1.055231 1.763659 -0.901860 19 1 0 1.351558 1.493384 0.810862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0330944 0.4595573 0.4106732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9397623347 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004146 0.000128 -0.000547 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.635977444 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034855 -0.000165845 0.000157564 2 6 0.000225302 0.000274677 0.000458366 3 6 -0.000047313 -0.000193135 -0.000304696 4 6 0.000101810 0.000066297 0.000063348 5 6 -0.000006039 -0.000003537 -0.000082129 6 6 -0.000043637 -0.000017621 -0.000015127 7 6 -0.000048975 -0.000000244 -0.000021427 8 6 0.000092289 0.000035612 0.000150091 9 1 0.000015337 0.000000299 0.000028133 10 1 -0.000010725 -0.000009786 0.000016855 11 1 -0.000009682 0.000005463 -0.000005714 12 1 -0.000003513 0.000000352 -0.000018890 13 1 0.000009158 -0.000008844 -0.000053865 14 8 -0.000112945 -0.000087592 -0.000421470 15 7 -0.000289939 -0.000373345 0.000324356 16 7 -0.000153128 0.000325831 -0.000269145 17 7 0.000376078 0.000157039 -0.000027793 18 1 -0.000205790 -0.000020601 -0.000080690 19 1 0.000146567 0.000014980 0.000102233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458366 RMS 0.000165837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558920 RMS 0.000126655 Search for a local minimum. Step number 10 out of a maximum of 96 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 5 7 6 8 9 10 DE= -2.12D-05 DEPred=-2.76D-05 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 4.6553D-01 2.1272D-01 Trust test= 7.67D-01 RLast= 7.09D-02 DXMaxT set to 2.77D-01 ITU= 1 1 1 -1 1 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00551 0.01292 0.01745 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.03521 0.04382 0.05787 Eigenvalues --- 0.06680 0.11568 0.13628 0.14799 0.15699 Eigenvalues --- 0.15994 0.16000 0.16001 0.16008 0.18449 Eigenvalues --- 0.20860 0.21996 0.22080 0.23559 0.24810 Eigenvalues --- 0.25046 0.25537 0.28935 0.29593 0.33581 Eigenvalues --- 0.34664 0.34756 0.34812 0.34813 0.34813 Eigenvalues --- 0.34848 0.35015 0.38254 0.38359 0.41731 Eigenvalues --- 0.41771 0.41810 0.44349 0.67480 0.74117 Eigenvalues --- 1.07569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-8.03959294D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73009 0.26991 Iteration 1 RMS(Cart)= 0.00698996 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90146 -0.00020 -0.00070 0.00009 -0.00061 2.90085 R2 2.75459 0.00006 -0.00004 0.00010 0.00006 2.75464 R3 2.05909 -0.00010 -0.00002 -0.00006 -0.00008 2.05901 R4 2.07588 0.00002 0.00021 -0.00031 -0.00011 2.07577 R5 2.82482 -0.00007 0.00014 -0.00045 -0.00030 2.82451 R6 2.28941 -0.00013 0.00047 -0.00086 -0.00039 2.28902 R7 2.64495 -0.00003 0.00004 -0.00013 -0.00008 2.64487 R8 2.64389 -0.00001 0.00005 -0.00006 -0.00002 2.64388 R9 2.61969 -0.00008 0.00017 -0.00046 -0.00029 2.61940 R10 2.04534 -0.00004 0.00002 -0.00014 -0.00012 2.04521 R11 2.63348 -0.00008 0.00017 -0.00048 -0.00031 2.63317 R12 2.04717 -0.00002 0.00003 -0.00010 -0.00007 2.04710 R13 2.62835 -0.00008 0.00009 -0.00034 -0.00024 2.62811 R14 2.04764 -0.00001 0.00003 -0.00008 -0.00005 2.04758 R15 2.62657 -0.00009 0.00019 -0.00051 -0.00032 2.62625 R16 2.04695 -0.00002 0.00004 -0.00013 -0.00008 2.04686 R17 2.04557 -0.00003 0.00007 -0.00022 -0.00015 2.04542 R18 2.33328 -0.00056 -0.00052 -0.00081 -0.00134 2.33194 R19 2.13288 -0.00039 0.00059 -0.00103 -0.00045 2.13244 A1 1.99264 0.00004 -0.00059 0.00026 -0.00033 1.99231 A2 1.91767 0.00010 -0.00036 0.00121 0.00084 1.91851 A3 1.89170 -0.00011 0.00036 -0.00072 -0.00036 1.89134 A4 1.84645 -0.00021 -0.00021 -0.00152 -0.00173 1.84472 A5 1.94357 0.00017 0.00125 0.00024 0.00149 1.94506 A6 1.86766 0.00001 -0.00050 0.00061 0.00011 1.86777 A7 2.06372 -0.00002 -0.00035 0.00035 0.00001 2.06373 A8 2.09507 -0.00047 -0.00018 -0.00169 -0.00186 2.09322 A9 2.12423 0.00049 0.00045 0.00136 0.00182 2.12605 A10 2.06066 -0.00004 0.00008 -0.00045 -0.00037 2.06029 A11 2.14284 0.00013 -0.00015 0.00097 0.00083 2.14367 A12 2.07968 -0.00009 0.00007 -0.00053 -0.00046 2.07922 A13 2.10173 0.00003 -0.00007 0.00030 0.00023 2.10196 A14 2.06737 -0.00006 0.00003 -0.00049 -0.00046 2.06692 A15 2.11408 0.00003 0.00004 0.00019 0.00023 2.11431 A16 2.09506 0.00002 0.00004 -0.00000 0.00004 2.09510 A17 2.09311 -0.00001 -0.00003 0.00001 -0.00002 2.09309 A18 2.09501 -0.00001 -0.00001 -0.00001 -0.00002 2.09499 A19 2.09477 -0.00001 -0.00002 -0.00005 -0.00007 2.09470 A20 2.09493 0.00001 0.00004 -0.00002 0.00002 2.09495 A21 2.09349 0.00001 -0.00001 0.00007 0.00005 2.09354 A22 2.09462 -0.00001 -0.00003 0.00001 -0.00002 2.09460 A23 2.09674 -0.00000 0.00001 -0.00004 -0.00003 2.09671 A24 2.09182 0.00001 0.00002 0.00003 0.00005 2.09187 A25 2.10051 0.00006 0.00001 0.00027 0.00027 2.10079 A26 2.10811 -0.00001 -0.00008 0.00014 0.00007 2.10818 A27 2.07456 -0.00004 0.00007 -0.00041 -0.00034 2.07422 A28 2.04201 0.00032 0.00028 0.00086 0.00113 2.04314 A29 3.28497 -0.00018 0.00006 -0.00236 -0.00231 3.28266 A30 3.09770 0.00014 0.00082 0.00098 0.00180 3.09950 D1 -2.97153 0.00005 -0.00459 -0.00169 -0.00629 -2.97782 D2 0.18904 0.00012 -0.00120 -0.00375 -0.00495 0.18409 D3 -0.90071 -0.00012 -0.00551 -0.00261 -0.00811 -0.90882 D4 2.25987 -0.00004 -0.00211 -0.00466 -0.00677 2.25309 D5 1.13455 -0.00012 -0.00610 -0.00163 -0.00772 1.12682 D6 -1.98806 -0.00004 -0.00270 -0.00368 -0.00638 -1.99445 D7 -1.07555 -0.00005 -0.00969 0.00202 -0.00767 -1.08322 D8 3.09678 -0.00006 -0.00874 0.00141 -0.00733 3.08945 D9 1.07370 -0.00004 -0.00866 0.00144 -0.00722 1.06648 D10 -3.13245 0.00002 0.00160 -0.00504 -0.00344 -3.13590 D11 0.00487 0.00003 0.00233 -0.00528 -0.00295 0.00192 D12 -0.01018 -0.00007 -0.00187 -0.00298 -0.00485 -0.01503 D13 3.12715 -0.00005 -0.00113 -0.00322 -0.00436 3.12279 D14 3.14055 0.00000 0.00025 -0.00039 -0.00015 3.14040 D15 -0.00209 0.00001 0.00045 -0.00018 0.00027 -0.00182 D16 0.00306 -0.00001 -0.00046 -0.00016 -0.00062 0.00244 D17 -3.13957 -0.00000 -0.00026 0.00005 -0.00021 -3.13978 D18 -3.13812 0.00000 -0.00045 0.00079 0.00034 -3.13778 D19 0.00205 -0.00001 -0.00047 0.00036 -0.00011 0.00194 D20 -0.00083 0.00002 0.00030 0.00054 0.00084 0.00000 D21 3.13933 0.00001 0.00028 0.00011 0.00039 3.13972 D22 -0.00284 0.00000 0.00031 -0.00023 0.00008 -0.00276 D23 3.13949 0.00001 0.00030 -0.00016 0.00015 3.13964 D24 3.13982 -0.00001 0.00010 -0.00045 -0.00034 3.13948 D25 -0.00103 -0.00000 0.00010 -0.00038 -0.00028 -0.00131 D26 0.00036 0.00000 0.00001 0.00024 0.00025 0.00062 D27 -3.14101 -0.00000 -0.00006 0.00006 -0.00000 -3.14101 D28 3.14122 0.00000 0.00002 0.00017 0.00019 3.14141 D29 -0.00015 -0.00000 -0.00005 -0.00001 -0.00006 -0.00022 D30 0.00185 -0.00000 -0.00017 0.00013 -0.00004 0.00181 D31 -3.14096 -0.00000 -0.00009 0.00005 -0.00004 -3.14100 D32 -3.13996 0.00000 -0.00011 0.00032 0.00021 -3.13975 D33 0.00041 0.00000 -0.00002 0.00024 0.00021 0.00062 D34 -0.00161 -0.00001 0.00002 -0.00053 -0.00051 -0.00212 D35 3.14138 0.00000 0.00004 -0.00011 -0.00007 3.14131 D36 3.14120 -0.00001 -0.00006 -0.00045 -0.00051 3.14069 D37 0.00101 -0.00000 -0.00004 -0.00003 -0.00007 0.00094 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.030606 0.001800 NO RMS Displacement 0.006986 0.001200 NO Predicted change in Energy=-4.021069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064217 -0.140617 0.193683 2 6 0 0.007686 -0.099872 1.726521 3 6 0 1.355219 -0.034720 2.369908 4 6 0 1.416230 -0.004770 3.767859 5 6 0 2.639994 0.054233 4.416139 6 6 0 3.820620 0.080834 3.676536 7 6 0 3.771999 0.048939 2.287016 8 6 0 2.545720 -0.007299 1.635485 9 1 0 2.529909 -0.031110 0.553475 10 1 0 4.688607 0.068982 1.710257 11 1 0 4.777178 0.126407 4.183455 12 1 0 2.677550 0.078891 5.498487 13 1 0 0.488450 -0.028176 4.324644 14 8 0 -1.010883 -0.142103 2.380713 15 7 0 -1.410047 0.013984 -0.344568 16 7 0 -2.238212 -0.849502 -0.042375 17 7 0 -3.091408 -1.569687 0.121206 18 1 0 0.517498 0.678924 -0.227207 19 1 0 0.400872 -1.074547 -0.149912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535065 0.000000 3 C 2.600378 1.494669 0.000000 4 C 3.871035 2.481955 1.399603 0.000000 5 C 5.017953 3.766541 2.417772 1.386126 0.000000 6 C 5.222190 4.286453 2.792640 2.407647 1.393413 7 C 4.374303 3.808720 2.419648 2.783061 2.411354 8 C 2.984684 2.541353 1.399079 2.413043 2.782932 9 H 2.621246 2.782512 2.163178 3.401947 3.865175 10 H 4.993322 4.683993 3.399613 3.866215 3.393940 11 H 6.279227 5.369896 3.876174 3.389086 2.151025 12 H 5.975485 4.624701 3.398452 2.143129 1.083281 13 H 4.169283 2.643201 2.138299 1.082281 2.155065 14 O 2.383124 1.211295 2.368562 2.798913 4.184544 15 N 1.457695 2.512438 3.875235 4.990015 6.250503 16 N 2.298803 2.955503 4.404057 5.346625 6.670231 17 N 3.348340 3.787054 5.213950 6.005485 7.343877 18 H 1.089581 2.164136 2.820650 4.151591 5.143529 19 H 1.098450 2.150718 2.888167 4.186204 5.209283 6 7 8 9 10 6 C 0.000000 7 C 1.390737 0.000000 8 C 2.408117 1.389753 0.000000 9 H 3.381121 2.134095 1.082388 0.000000 10 H 2.149370 1.083154 2.145547 2.451151 0.000000 11 H 1.083534 2.147759 3.389607 4.272211 2.475450 12 H 2.150842 3.392973 3.866212 4.948439 4.288955 13 H 3.396364 3.865174 3.385908 4.288273 4.948310 14 O 5.007224 4.787613 3.636340 3.986017 5.742670 15 N 6.598002 5.812061 4.423704 4.041258 6.435753 16 N 7.169747 6.508140 5.139117 4.874400 7.203898 17 N 7.946114 7.376791 6.042459 5.844081 8.107956 18 H 5.148547 4.160526 2.837994 2.272314 4.639391 19 H 5.260350 4.308751 2.987814 2.473118 4.811710 11 12 13 14 15 11 H 0.000000 12 H 2.477904 0.000000 13 H 4.293836 2.486269 0.000000 14 O 6.068248 4.834656 2.457609 0.000000 15 N 7.667946 7.131196 5.040596 2.758778 0.000000 16 N 8.247772 7.465105 5.213455 2.806796 1.234012 17 N 9.016277 8.056913 5.732410 3.387027 2.356255 18 H 6.156630 6.148938 4.606536 3.132296 2.042388 19 H 6.274744 6.198233 4.596108 3.044104 2.121844 16 17 18 19 16 N 0.000000 17 N 1.128437 0.000000 18 H 3.156609 4.266362 0.000000 19 H 2.650844 3.537611 1.759045 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437604 1.033358 -0.195347 2 6 0 0.569047 -0.232141 -0.218718 3 6 0 -0.910677 -0.077159 -0.075780 4 6 0 -1.698012 -1.234211 -0.090662 5 6 0 -3.075311 -1.147988 0.039560 6 6 0 -3.685271 0.095781 0.189845 7 6 0 -2.912524 1.251921 0.208566 8 6 0 -1.531769 1.167377 0.075216 9 1 0 -0.948731 2.079157 0.092132 10 1 0 -3.384665 2.219678 0.325836 11 1 0 -4.761868 0.162974 0.292175 12 1 0 -3.676941 -2.048727 0.025114 13 1 0 -1.205565 -2.190996 -0.206384 14 8 0 1.089381 -1.320382 -0.329254 15 7 0 2.831941 0.806462 -0.554816 16 7 0 3.484337 0.054065 0.173926 17 7 0 4.211542 -0.582278 0.756686 18 1 0 1.060584 1.755841 -0.918577 19 1 0 1.348876 1.495751 0.797080 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0293577 0.4592995 0.4107924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9314630265 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001193 0.000012 0.000146 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -548.635980573 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032568 -0.000037394 -0.000087738 2 6 0.000151632 0.000117653 -0.000042535 3 6 -0.000035720 -0.000040282 -0.000042867 4 6 -0.000038762 0.000006950 0.000015378 5 6 -0.000001483 -0.000000833 0.000053872 6 6 0.000047507 0.000003327 0.000031297 7 6 0.000018527 0.000014297 -0.000025986 8 6 -0.000055119 0.000000545 -0.000029747 9 1 -0.000028417 0.000001753 -0.000056851 10 1 0.000006394 -0.000004452 -0.000009731 11 1 0.000009644 -0.000003098 0.000003644 12 1 -0.000004015 0.000003200 0.000010366 13 1 -0.000020880 -0.000002845 0.000011215 14 8 -0.000151009 -0.000048098 0.000162804 15 7 0.000040284 0.000023291 0.000019512 16 7 0.000220712 0.000172724 -0.000068674 17 7 -0.000230474 -0.000181877 0.000065546 18 1 0.000024007 -0.000009408 0.000016841 19 1 0.000014604 -0.000015452 -0.000026345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230474 RMS 0.000072748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299987 RMS 0.000054260 Search for a local minimum. Step number 11 out of a maximum of 96 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 5 7 6 8 9 10 11 DE= -3.13D-06 DEPred=-4.02D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 4.6553D-01 6.9305D-02 Trust test= 7.78D-01 RLast= 2.31D-02 DXMaxT set to 2.77D-01 ITU= 1 1 1 1 -1 1 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00266 0.00600 0.01291 0.01741 Eigenvalues --- 0.01762 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.03526 0.04467 0.05688 Eigenvalues --- 0.06606 0.11575 0.13822 0.14089 0.15706 Eigenvalues --- 0.15993 0.16000 0.16004 0.16017 0.18071 Eigenvalues --- 0.21196 0.21997 0.22127 0.23496 0.24089 Eigenvalues --- 0.25077 0.26273 0.28803 0.29798 0.34574 Eigenvalues --- 0.34672 0.34788 0.34813 0.34813 0.34820 Eigenvalues --- 0.34983 0.35572 0.38267 0.38778 0.41728 Eigenvalues --- 0.41769 0.41896 0.44405 0.66147 0.76551 Eigenvalues --- 1.12118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-9.72100414D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31026 0.55069 0.13905 Iteration 1 RMS(Cart)= 0.00330931 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90085 0.00008 0.00006 0.00018 0.00024 2.90109 R2 2.75464 -0.00003 -0.00006 -0.00001 -0.00007 2.75457 R3 2.05901 -0.00000 0.00004 -0.00009 -0.00005 2.05896 R4 2.07577 0.00003 0.00018 -0.00012 0.00006 2.07583 R5 2.82451 -0.00011 0.00028 -0.00056 -0.00028 2.82424 R6 2.28902 0.00022 0.00051 -0.00026 0.00026 2.28927 R7 2.64487 0.00005 0.00008 0.00002 0.00010 2.64496 R8 2.64388 -0.00003 0.00004 -0.00007 -0.00003 2.64384 R9 2.61940 0.00005 0.00029 -0.00017 0.00012 2.61952 R10 2.04521 0.00002 0.00009 -0.00004 0.00005 2.04527 R11 2.63317 0.00007 0.00030 -0.00015 0.00015 2.63332 R12 2.04710 0.00001 0.00006 -0.00004 0.00002 2.04713 R13 2.62811 0.00008 0.00022 -0.00006 0.00016 2.62827 R14 2.04758 0.00001 0.00005 -0.00003 0.00003 2.04761 R15 2.62625 0.00004 0.00032 -0.00022 0.00010 2.62635 R16 2.04686 0.00001 0.00008 -0.00005 0.00003 2.04689 R17 2.04542 0.00006 0.00014 -0.00001 0.00013 2.04554 R18 2.33194 0.00001 0.00065 -0.00073 -0.00007 2.33187 R19 2.13244 0.00030 0.00061 -0.00036 0.00024 2.13268 A1 1.99231 -0.00002 -0.00008 0.00003 -0.00004 1.99227 A2 1.91851 -0.00002 -0.00077 0.00066 -0.00011 1.91841 A3 1.89134 0.00002 0.00044 -0.00036 0.00008 1.89142 A4 1.84472 0.00002 0.00108 -0.00113 -0.00004 1.84467 A5 1.94506 0.00001 -0.00038 0.00056 0.00018 1.94524 A6 1.86777 -0.00001 -0.00033 0.00026 -0.00008 1.86769 A7 2.06373 -0.00015 -0.00019 -0.00025 -0.00043 2.06330 A8 2.09322 0.00014 0.00119 -0.00089 0.00031 2.09352 A9 2.12605 0.00001 -0.00102 0.00113 0.00011 2.12616 A10 2.06029 0.00006 0.00029 -0.00009 0.00020 2.06049 A11 2.14367 -0.00012 -0.00065 0.00029 -0.00035 2.14332 A12 2.07922 0.00006 0.00035 -0.00020 0.00015 2.07937 A13 2.10196 -0.00002 -0.00019 0.00012 -0.00007 2.10189 A14 2.06692 0.00001 0.00033 -0.00031 0.00003 2.06694 A15 2.11431 0.00001 -0.00014 0.00018 0.00005 2.11436 A16 2.09510 -0.00001 -0.00001 -0.00002 -0.00003 2.09508 A17 2.09309 0.00000 -0.00000 -0.00000 -0.00001 2.09308 A18 2.09499 0.00001 0.00001 0.00003 0.00003 2.09503 A19 2.09470 -0.00000 0.00004 -0.00002 0.00001 2.09471 A20 2.09495 0.00000 0.00001 -0.00000 0.00000 2.09495 A21 2.09354 -0.00000 -0.00004 0.00003 -0.00002 2.09352 A22 2.09460 0.00000 -0.00000 0.00001 0.00001 2.09461 A23 2.09671 0.00000 0.00003 -0.00001 0.00002 2.09673 A24 2.09187 -0.00001 -0.00002 -0.00000 -0.00003 2.09185 A25 2.10079 -0.00002 -0.00018 0.00011 -0.00007 2.10072 A26 2.10818 -0.00002 -0.00009 -0.00001 -0.00009 2.10809 A27 2.07422 0.00004 0.00027 -0.00011 0.00016 2.07438 A28 2.04314 -0.00000 -0.00064 0.00087 0.00023 2.04337 A29 3.28266 -0.00003 0.00162 -0.00171 -0.00009 3.28257 A30 3.09950 -0.00003 -0.00082 0.00062 -0.00020 3.09931 D1 -2.97782 0.00001 0.00197 0.00136 0.00333 -2.97449 D2 0.18409 0.00003 0.00279 0.00139 0.00418 0.18828 D3 -0.90882 0.00001 0.00276 0.00041 0.00317 -0.90565 D4 2.25309 0.00003 0.00358 0.00044 0.00402 2.25711 D5 1.12682 -0.00000 0.00219 0.00087 0.00306 1.12988 D6 -1.99445 0.00002 0.00301 0.00090 0.00391 -1.99053 D7 -1.08322 -0.00000 0.00030 -0.00051 -0.00021 -1.08343 D8 3.08945 0.00002 0.00055 -0.00057 -0.00002 3.08944 D9 1.06648 0.00002 0.00052 -0.00051 0.00001 1.06648 D10 -3.13590 0.00002 0.00320 -0.00051 0.00269 -3.13321 D11 0.00192 0.00002 0.00323 -0.00003 0.00320 0.00513 D12 -0.01503 -0.00001 0.00238 -0.00056 0.00182 -0.01321 D13 3.12279 0.00000 0.00242 -0.00009 0.00233 3.12513 D14 3.14040 0.00000 0.00023 -0.00002 0.00021 3.14061 D15 -0.00182 0.00001 0.00004 0.00031 0.00036 -0.00146 D16 0.00244 -0.00000 0.00019 -0.00048 -0.00029 0.00215 D17 -3.13978 -0.00000 0.00001 -0.00015 -0.00014 -3.13992 D18 -3.13778 -0.00001 -0.00046 0.00017 -0.00029 -3.13807 D19 0.00194 -0.00000 -0.00017 -0.00004 -0.00021 0.00173 D20 0.00000 0.00000 -0.00043 0.00065 0.00023 0.00023 D21 3.13972 0.00001 -0.00013 0.00044 0.00031 3.14004 D22 -0.00276 0.00000 0.00010 0.00003 0.00013 -0.00262 D23 3.13964 0.00000 0.00006 0.00003 0.00009 3.13973 D24 3.13948 0.00000 0.00029 -0.00031 -0.00002 3.13946 D25 -0.00131 -0.00000 0.00024 -0.00031 -0.00006 -0.00137 D26 0.00062 0.00000 -0.00017 0.00025 0.00008 0.00070 D27 -3.14101 0.00000 -0.00003 0.00007 0.00004 -3.14097 D28 3.14141 0.00000 -0.00012 0.00025 0.00013 3.14153 D29 -0.00022 0.00000 0.00002 0.00006 0.00008 -0.00014 D30 0.00181 -0.00000 -0.00006 -0.00008 -0.00014 0.00167 D31 -3.14100 0.00000 -0.00002 0.00000 -0.00002 -3.14102 D32 -3.13975 -0.00000 -0.00020 0.00011 -0.00009 -3.13984 D33 0.00062 0.00000 -0.00016 0.00019 0.00003 0.00065 D34 -0.00212 0.00000 0.00036 -0.00038 -0.00002 -0.00213 D35 3.14131 -0.00000 0.00007 -0.00017 -0.00010 3.14121 D36 3.14069 -0.00000 0.00032 -0.00046 -0.00014 3.14056 D37 0.00094 -0.00000 0.00003 -0.00025 -0.00022 0.00072 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013048 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-4.846078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063054 -0.144355 0.193738 2 6 0 0.007884 -0.101113 1.726681 3 6 0 1.355167 -0.035236 2.370178 4 6 0 1.416305 -0.006296 3.768197 5 6 0 2.640177 0.053576 4.416324 6 6 0 3.820678 0.082221 3.676443 7 6 0 3.771799 0.051597 2.286820 8 6 0 2.545413 -0.005579 1.635463 9 1 0 2.529228 -0.028285 0.553367 10 1 0 4.688262 0.073246 1.709863 11 1 0 4.777308 0.128437 4.183197 12 1 0 2.677904 0.077359 5.498699 13 1 0 0.488609 -0.031306 4.325108 14 8 0 -1.010977 -0.142914 2.380697 15 7 0 -1.407920 0.014066 -0.345705 16 7 0 -2.239471 -0.845886 -0.042892 17 7 0 -3.095513 -1.562782 0.121161 18 1 0 0.521762 0.672469 -0.228069 19 1 0 0.399204 -1.080427 -0.147948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535192 0.000000 3 C 2.600028 1.494523 0.000000 4 C 3.870958 2.482021 1.399654 0.000000 5 C 5.017655 3.766573 2.417819 1.386188 0.000000 6 C 5.221489 4.286325 2.792646 2.407751 1.393495 7 C 4.373268 3.808428 2.419627 2.783197 2.411506 8 C 2.983610 2.540964 1.399061 2.413181 2.783104 9 H 2.619681 2.781931 2.163162 3.402089 3.865417 10 H 4.992092 4.683654 3.399604 3.866364 3.394108 11 H 6.278479 5.369783 3.876193 3.389207 2.151112 12 H 5.975334 4.624822 3.398522 2.143191 1.083293 13 H 4.169572 2.643444 2.138384 1.082309 2.155172 14 O 2.383558 1.211430 2.368616 2.799200 4.184891 15 N 1.457656 2.512479 3.874674 4.990075 6.250245 16 N 2.298898 2.955788 4.404712 5.347336 6.671177 17 N 3.348584 3.787512 5.215365 6.006665 7.345691 18 H 1.089556 2.164150 2.818918 4.151033 5.142091 19 H 1.098482 2.150911 2.889160 4.186220 5.209654 6 7 8 9 10 6 C 0.000000 7 C 1.390821 0.000000 8 C 2.408238 1.389804 0.000000 9 H 3.381369 2.134296 1.082455 0.000000 10 H 2.149470 1.083167 2.145588 2.451371 0.000000 11 H 1.083548 2.147836 3.389729 4.272480 2.475551 12 H 2.150946 3.393146 3.866396 4.948694 4.289152 13 H 3.396518 3.865336 3.386044 4.288375 4.948486 14 O 5.007448 4.787650 3.636227 3.985639 5.742653 15 N 6.597011 5.810428 4.422019 4.038719 6.433684 16 N 7.170791 6.509101 5.139855 4.874883 7.204890 17 N 7.948570 7.379449 6.044671 5.846297 8.110963 18 H 5.145528 4.156066 2.833314 2.265308 4.634045 19 H 5.261578 4.310912 2.990329 2.477064 4.814399 11 12 13 14 15 11 H 0.000000 12 H 2.478034 0.000000 13 H 4.294018 2.486390 0.000000 14 O 6.068516 4.835112 2.458038 0.000000 15 N 7.666882 7.131270 5.041366 2.759614 0.000000 16 N 8.248898 7.466069 5.213960 2.806625 1.233973 17 N 9.018962 8.058556 5.732759 3.386269 2.356350 18 H 6.153447 6.148087 4.607366 3.133656 2.042304 19 H 6.275983 6.198190 4.595310 3.043285 2.121961 16 17 18 19 16 N 0.000000 17 N 1.128566 0.000000 18 H 3.156597 4.266496 0.000000 19 H 2.651161 3.538098 1.759001 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436959 1.033771 -0.190101 2 6 0 0.568920 -0.232171 -0.216807 3 6 0 -0.910795 -0.077508 -0.074950 4 6 0 -1.698061 -1.234674 -0.089471 5 6 0 -3.075525 -1.148338 0.039581 6 6 0 -3.685621 0.095663 0.188149 7 6 0 -2.912848 1.251897 0.206227 8 6 0 -1.531931 1.167217 0.074117 9 1 0 -0.948741 2.078991 0.090392 10 1 0 -3.385068 2.219794 0.322139 11 1 0 -4.762307 0.162975 0.289598 12 1 0 -3.677136 -2.049110 0.025517 13 1 0 -1.205449 -2.191569 -0.203836 14 8 0 1.089634 -1.320304 -0.328099 15 7 0 2.830716 0.808911 -0.552925 16 7 0 3.485032 0.054261 0.171688 17 7 0 4.213842 -0.583885 0.750711 18 1 0 1.058310 1.758691 -0.909995 19 1 0 1.349607 1.492515 0.804175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0318220 0.4592729 0.4106511 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9174716663 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000034 -0.000043 Ang= -0.03 deg. 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) = -548.635980987 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012163 0.000043563 -0.000027996 2 6 0.000021023 -0.000011693 0.000008093 3 6 -0.000031456 0.000017656 -0.000000168 4 6 0.000010813 -0.000010695 0.000006324 5 6 -0.000005176 -0.000001029 -0.000002435 6 6 -0.000003744 0.000005731 -0.000005839 7 6 -0.000003198 -0.000003109 0.000006984 8 6 0.000011075 -0.000012792 -0.000008372 9 1 0.000003089 -0.000001469 0.000009234 10 1 0.000001169 0.000001778 0.000001039 11 1 -0.000000260 -0.000001230 -0.000000931 12 1 -0.000000144 0.000000887 0.000000103 13 1 -0.000003369 0.000002713 0.000000293 14 8 0.000006487 -0.000000347 -0.000001378 15 7 0.000032573 0.000040176 -0.000000299 16 7 -0.000007361 -0.000056333 0.000008139 17 7 -0.000013274 0.000009354 0.000005065 18 1 -0.000007476 -0.000009144 -0.000006230 19 1 0.000001392 -0.000014016 0.000008374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056333 RMS 0.000014785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050161 RMS 0.000010648 Search for a local minimum. Step number 12 out of a maximum of 96 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 5 7 6 8 9 10 11 12 DE= -4.14D-07 DEPred=-4.85D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.04D-02 DXMaxT set to 2.77D-01 ITU= 0 1 1 1 1 -1 1 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00287 0.00623 0.01319 0.01747 Eigenvalues --- 0.01762 0.01764 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01770 0.03503 0.04329 0.05978 Eigenvalues --- 0.06563 0.11552 0.13673 0.14095 0.15716 Eigenvalues --- 0.15992 0.16000 0.16001 0.16026 0.18408 Eigenvalues --- 0.20873 0.21994 0.22074 0.23436 0.24156 Eigenvalues --- 0.25117 0.27792 0.28768 0.29725 0.34524 Eigenvalues --- 0.34678 0.34730 0.34812 0.34813 0.34832 Eigenvalues --- 0.34994 0.35654 0.38268 0.39181 0.41721 Eigenvalues --- 0.41754 0.41966 0.44362 0.66947 0.76442 Eigenvalues --- 1.10958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-6.12614408D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78530 0.16002 0.04591 0.00877 Iteration 1 RMS(Cart)= 0.00049757 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 0.00001 -0.00004 0.00010 0.00006 2.90115 R2 2.75457 -0.00002 0.00001 -0.00005 -0.00004 2.75453 R3 2.05896 -0.00001 0.00001 -0.00004 -0.00003 2.05894 R4 2.07583 0.00001 -0.00000 0.00003 0.00003 2.07586 R5 2.82424 -0.00002 0.00008 -0.00016 -0.00008 2.82416 R6 2.28927 -0.00001 -0.00002 0.00002 -0.00000 2.28927 R7 2.64496 0.00000 -0.00001 0.00002 0.00001 2.64497 R8 2.64384 0.00001 0.00001 0.00000 0.00001 2.64385 R9 2.61952 -0.00001 -0.00000 -0.00001 -0.00002 2.61950 R10 2.04527 0.00000 -0.00000 0.00001 0.00001 2.04528 R11 2.63332 -0.00000 -0.00001 0.00001 -0.00000 2.63332 R12 2.04713 0.00000 -0.00000 0.00000 -0.00000 2.04713 R13 2.62827 -0.00001 -0.00002 0.00001 -0.00001 2.62826 R14 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R15 2.62635 -0.00000 0.00000 -0.00001 -0.00001 2.62634 R16 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R17 2.04554 -0.00001 -0.00002 0.00000 -0.00001 2.04553 R18 2.33187 0.00005 0.00007 0.00001 0.00008 2.33195 R19 2.13268 0.00001 -0.00001 0.00003 0.00002 2.13270 A1 1.99227 -0.00002 0.00001 -0.00010 -0.00009 1.99217 A2 1.91841 0.00002 -0.00003 0.00019 0.00016 1.91856 A3 1.89142 -0.00001 0.00001 -0.00013 -0.00012 1.89130 A4 1.84467 0.00000 0.00010 -0.00006 0.00004 1.84471 A5 1.94524 0.00001 -0.00008 0.00007 -0.00001 1.94523 A6 1.86769 0.00000 -0.00001 0.00005 0.00005 1.86774 A7 2.06330 0.00004 0.00008 0.00002 0.00010 2.06340 A8 2.09352 -0.00002 0.00003 -0.00006 -0.00003 2.09349 A9 2.12616 -0.00002 -0.00011 0.00004 -0.00006 2.12609 A10 2.06049 -0.00001 -0.00002 -0.00000 -0.00002 2.06047 A11 2.14332 0.00002 0.00003 -0.00000 0.00002 2.14334 A12 2.07937 -0.00000 -0.00001 0.00001 -0.00000 2.07937 A13 2.10189 0.00000 0.00000 0.00000 0.00000 2.10189 A14 2.06694 -0.00000 0.00002 -0.00003 -0.00001 2.06693 A15 2.11436 -0.00000 -0.00002 0.00003 0.00001 2.11436 A16 2.09508 -0.00000 0.00001 -0.00001 -0.00001 2.09507 A17 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A18 2.09503 0.00000 -0.00001 0.00001 0.00000 2.09503 A19 2.09471 0.00000 0.00000 0.00001 0.00001 2.09472 A20 2.09495 -0.00000 -0.00000 0.00000 0.00000 2.09496 A21 2.09352 -0.00000 0.00000 -0.00001 -0.00001 2.09351 A22 2.09461 0.00000 -0.00000 0.00001 0.00001 2.09461 A23 2.09673 -0.00000 -0.00000 -0.00001 -0.00001 2.09672 A24 2.09185 0.00000 0.00000 -0.00000 0.00000 2.09185 A25 2.10072 -0.00000 0.00000 -0.00001 -0.00001 2.10071 A26 2.10809 0.00000 0.00001 -0.00001 0.00001 2.10809 A27 2.07438 -0.00000 -0.00001 0.00002 0.00000 2.07438 A28 2.04337 -0.00002 -0.00010 0.00004 -0.00006 2.04332 A29 3.28257 0.00001 0.00015 -0.00007 0.00008 3.28264 A30 3.09931 -0.00003 -0.00003 -0.00047 -0.00050 3.09881 D1 -2.97449 -0.00001 -0.00052 -0.00007 -0.00059 -2.97509 D2 0.18828 -0.00001 -0.00067 0.00010 -0.00057 0.18771 D3 -0.90565 -0.00000 -0.00041 -0.00008 -0.00049 -0.90615 D4 2.25711 -0.00000 -0.00056 0.00009 -0.00047 2.25665 D5 1.12988 0.00000 -0.00043 0.00001 -0.00042 1.12946 D6 -1.99053 0.00001 -0.00058 0.00019 -0.00039 -1.99093 D7 -1.08343 0.00002 0.00015 0.00010 0.00025 -1.08318 D8 3.08944 -0.00000 0.00012 -0.00004 0.00008 3.08952 D9 1.06648 -0.00001 0.00011 -0.00010 0.00001 1.06649 D10 -3.13321 0.00000 -0.00034 0.00005 -0.00029 -3.13349 D11 0.00513 -0.00000 -0.00045 -0.00010 -0.00055 0.00458 D12 -0.01321 -0.00000 -0.00019 -0.00013 -0.00031 -0.01352 D13 3.12513 -0.00001 -0.00030 -0.00027 -0.00057 3.12455 D14 3.14061 -0.00000 -0.00003 -0.00001 -0.00004 3.14057 D15 -0.00146 -0.00000 -0.00008 -0.00007 -0.00014 -0.00160 D16 0.00215 0.00000 0.00008 0.00013 0.00021 0.00236 D17 -3.13992 0.00000 0.00003 0.00007 0.00011 -3.13981 D18 -3.13807 0.00000 0.00003 -0.00000 0.00003 -3.13805 D19 0.00173 0.00000 0.00004 0.00008 0.00012 0.00186 D20 0.00023 -0.00000 -0.00008 -0.00015 -0.00024 -0.00001 D21 3.14004 -0.00000 -0.00008 -0.00006 -0.00014 3.13989 D22 -0.00262 -0.00000 -0.00002 -0.00002 -0.00004 -0.00266 D23 3.13973 -0.00000 -0.00002 -0.00006 -0.00008 3.13965 D24 3.13946 0.00000 0.00003 0.00004 0.00007 3.13953 D25 -0.00137 0.00000 0.00003 -0.00000 0.00003 -0.00135 D26 0.00070 -0.00000 -0.00003 -0.00007 -0.00010 0.00060 D27 -3.14097 -0.00000 -0.00001 0.00000 -0.00000 -3.14097 D28 3.14153 -0.00000 -0.00004 -0.00003 -0.00007 3.14147 D29 -0.00014 0.00000 -0.00002 0.00005 0.00003 -0.00010 D30 0.00167 0.00000 0.00003 0.00005 0.00008 0.00175 D31 -3.14102 0.00000 0.00000 0.00004 0.00004 -3.14098 D32 -3.13984 -0.00000 0.00001 -0.00003 -0.00002 -3.13986 D33 0.00065 -0.00000 -0.00002 -0.00004 -0.00005 0.00059 D34 -0.00213 0.00000 0.00003 0.00006 0.00009 -0.00204 D35 3.14121 -0.00000 0.00003 -0.00003 0.00000 3.14121 D36 3.14056 0.00000 0.00006 0.00007 0.00013 3.14068 D37 0.00072 0.00000 0.00005 -0.00002 0.00003 0.00075 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001858 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-3.058473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063116 -0.143738 0.193567 2 6 0 0.007937 -0.100870 1.726548 3 6 0 1.355164 -0.035091 2.370072 4 6 0 1.416223 -0.006145 3.768097 5 6 0 2.640055 0.053593 4.416296 6 6 0 3.820601 0.082046 3.676484 7 6 0 3.771813 0.051239 2.286867 8 6 0 2.545471 -0.005834 1.635429 9 1 0 2.529360 -0.028687 0.553342 10 1 0 4.688324 0.072697 1.709978 11 1 0 4.777208 0.128163 4.183287 12 1 0 2.677717 0.077459 5.498672 13 1 0 0.488480 -0.030945 4.324946 14 8 0 -1.010893 -0.142908 2.380595 15 7 0 -1.408163 0.013981 -0.345573 16 7 0 -2.239161 -0.846502 -0.042582 17 7 0 -3.095005 -1.563571 0.121809 18 1 0 0.521173 0.673453 -0.228224 19 1 0 0.399577 -1.079550 -0.148287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.600095 1.494480 0.000000 4 C 3.871000 2.481969 1.399658 0.000000 5 C 5.017719 3.766517 2.417818 1.386180 0.000000 6 C 5.221584 4.286271 2.792636 2.407738 1.393493 7 C 4.373397 3.808393 2.419622 2.783189 2.411504 8 C 2.983740 2.540947 1.399066 2.413188 2.783110 9 H 2.619848 2.781941 2.163166 3.402093 3.865416 10 H 4.992247 4.683634 3.399603 3.866357 3.394102 11 H 6.278577 5.369728 3.876183 3.389195 2.151111 12 H 5.975385 4.624764 3.398522 2.143185 1.083293 13 H 4.169564 2.643385 2.138385 1.082314 2.155172 14 O 2.383564 1.211430 2.368536 2.799064 4.184748 15 N 1.457635 2.512412 3.874675 4.989974 6.250203 16 N 2.298873 2.955544 4.404368 5.346898 6.670721 17 N 3.348645 3.787206 5.214877 6.006012 7.344981 18 H 1.089542 2.164282 2.819347 4.151331 5.142514 19 H 1.098495 2.150861 2.888975 4.186148 5.209528 6 7 8 9 10 6 C 0.000000 7 C 1.390814 0.000000 8 C 2.408233 1.389801 0.000000 9 H 3.381358 2.134289 1.082448 0.000000 10 H 2.149459 1.083168 2.145588 2.451370 0.000000 11 H 1.083547 2.147824 3.389719 4.272462 2.475527 12 H 2.150947 3.393143 3.866403 4.948693 4.289144 13 H 3.396513 3.865333 3.386051 4.288379 4.948484 14 O 5.007322 4.787563 3.636178 3.985636 5.742586 15 N 6.597086 5.810618 4.422214 4.039054 6.433964 16 N 7.170382 6.508770 5.139567 4.874705 7.204613 17 N 7.947917 7.378908 6.044216 5.845988 8.110479 18 H 5.146137 4.156862 2.834151 2.266421 4.634942 19 H 5.261330 4.310527 2.989878 2.476404 4.813957 11 12 13 14 15 11 H 0.000000 12 H 2.478037 0.000000 13 H 4.294016 2.486392 0.000000 14 O 6.068385 4.834957 2.457876 0.000000 15 N 7.666970 7.131174 5.041132 2.759426 0.000000 16 N 8.248478 7.465581 5.213488 2.806328 1.234014 17 N 9.018277 8.057788 5.732073 3.385841 2.356385 18 H 6.154073 6.148433 4.607450 3.133626 2.042305 19 H 6.275729 6.198124 4.595355 3.043349 2.121946 16 17 18 19 16 N 0.000000 17 N 1.128575 0.000000 18 H 3.156607 4.266560 0.000000 19 H 2.651117 3.538266 1.759032 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437033 1.033988 -0.190826 2 6 0 0.568951 -0.231972 -0.217150 3 6 0 -0.910716 -0.077401 -0.075155 4 6 0 -1.697898 -1.234628 -0.089699 5 6 0 -3.075346 -1.148415 0.039524 6 6 0 -3.685511 0.095520 0.188340 7 6 0 -2.912818 1.251796 0.206618 8 6 0 -1.531909 1.167247 0.074368 9 1 0 -0.948786 2.079053 0.090804 10 1 0 -3.385103 2.219634 0.322765 11 1 0 -4.762189 0.162746 0.289918 12 1 0 -3.676897 -2.049226 0.025364 13 1 0 -1.205226 -2.191466 -0.204320 14 8 0 1.089672 -1.320122 -0.328247 15 7 0 2.830869 0.808759 -0.553032 16 7 0 3.484734 0.054199 0.172151 17 7 0 4.213253 -0.584146 0.751337 18 1 0 1.058734 1.758660 -0.911132 19 1 0 1.349391 1.493094 0.803273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0313543 0.4593104 0.4106920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9250648785 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000008 0.000001 Ang= -0.00 deg. 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) = -548.635981012 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010825 0.000004139 -0.000006083 2 6 0.000011325 0.000001053 0.000000031 3 6 -0.000007810 -0.000006093 0.000001357 4 6 0.000004673 0.000003372 0.000005492 5 6 -0.000002011 0.000002060 -0.000000226 6 6 -0.000000177 -0.000002656 -0.000001459 7 6 0.000000183 -0.000000839 0.000002240 8 6 0.000003669 0.000004271 -0.000001906 9 1 -0.000000136 -0.000001063 0.000001911 10 1 0.000000640 -0.000000815 0.000000812 11 1 -0.000000025 0.000000722 -0.000000050 12 1 0.000000091 0.000000046 0.000000120 13 1 0.000000019 0.000000751 -0.000001215 14 8 -0.000002565 -0.000000646 -0.000002984 15 7 0.000010952 -0.000001576 -0.000007868 16 7 -0.000035152 -0.000004041 0.000019312 17 7 0.000021719 0.000004942 -0.000011033 18 1 0.000003787 -0.000001050 -0.000000196 19 1 0.000001646 -0.000002577 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035152 RMS 0.000007258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021061 RMS 0.000004050 Search for a local minimum. Step number 13 out of a maximum of 96 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 5 7 6 8 9 10 11 12 13 DE= -2.48D-08 DEPred=-3.06D-08 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.71D-03 DXMaxT set to 2.77D-01 ITU= 0 0 1 1 1 1 -1 1 -1 0 -1 1 0 Eigenvalues --- 0.00227 0.00291 0.00636 0.01336 0.01752 Eigenvalues --- 0.01761 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01785 0.03366 0.05186 0.06494 Eigenvalues --- 0.07112 0.11580 0.13205 0.14146 0.15705 Eigenvalues --- 0.15983 0.15997 0.16001 0.16027 0.18303 Eigenvalues --- 0.20395 0.21984 0.22021 0.23452 0.24092 Eigenvalues --- 0.25278 0.26366 0.28865 0.29751 0.34523 Eigenvalues --- 0.34650 0.34720 0.34812 0.34813 0.34835 Eigenvalues --- 0.34986 0.35683 0.38270 0.38952 0.41691 Eigenvalues --- 0.41731 0.41943 0.44325 0.65107 0.76448 Eigenvalues --- 1.13448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-5.71398357D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.76841 0.21683 0.00580 0.00895 0.00000 Iteration 1 RMS(Cart)= 0.00009826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 0.00000 -0.00001 0.00004 0.00003 2.90118 R2 2.75453 0.00000 0.00001 -0.00001 -0.00000 2.75453 R3 2.05894 0.00000 0.00001 -0.00001 -0.00000 2.05893 R4 2.07586 0.00000 -0.00001 0.00001 0.00001 2.07586 R5 2.82416 0.00000 0.00003 -0.00003 -0.00001 2.82415 R6 2.28927 0.00000 -0.00000 -0.00000 -0.00000 2.28927 R7 2.64497 0.00000 -0.00000 0.00001 0.00001 2.64498 R8 2.64385 0.00000 -0.00000 0.00001 0.00001 2.64386 R9 2.61950 -0.00000 0.00000 -0.00001 -0.00000 2.61950 R10 2.04528 -0.00000 -0.00000 0.00000 0.00000 2.04528 R11 2.63332 -0.00000 0.00000 -0.00000 0.00000 2.63332 R12 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R13 2.62826 -0.00000 0.00000 -0.00001 -0.00000 2.62825 R14 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R15 2.62634 0.00000 0.00000 -0.00000 0.00000 2.62634 R16 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R17 2.04553 -0.00000 0.00000 -0.00001 -0.00001 2.04552 R18 2.33195 0.00001 -0.00000 0.00003 0.00002 2.33197 R19 2.13270 -0.00002 -0.00000 -0.00001 -0.00002 2.13268 A1 1.99217 0.00000 0.00003 -0.00003 -0.00001 1.99217 A2 1.91856 -0.00000 -0.00004 0.00007 0.00003 1.91859 A3 1.89130 -0.00000 0.00003 -0.00008 -0.00005 1.89125 A4 1.84471 0.00000 0.00001 0.00003 0.00003 1.84475 A5 1.94523 0.00000 -0.00001 0.00000 -0.00001 1.94522 A6 1.86774 -0.00000 -0.00001 0.00002 0.00001 1.86775 A7 2.06340 0.00001 -0.00002 0.00007 0.00005 2.06345 A8 2.09349 -0.00001 0.00002 -0.00005 -0.00003 2.09346 A9 2.12609 -0.00000 -0.00000 -0.00002 -0.00002 2.12607 A10 2.06047 0.00000 0.00001 0.00000 0.00001 2.06048 A11 2.14334 0.00000 -0.00001 0.00001 -0.00000 2.14334 A12 2.07937 -0.00000 0.00000 -0.00001 -0.00001 2.07937 A13 2.10189 0.00000 -0.00000 0.00001 0.00001 2.10190 A14 2.06693 -0.00000 0.00001 -0.00001 -0.00001 2.06693 A15 2.11436 0.00000 -0.00000 0.00000 0.00000 2.11436 A16 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A17 2.09308 0.00000 -0.00000 0.00000 0.00000 2.09309 A18 2.09503 -0.00000 -0.00000 -0.00000 -0.00000 2.09503 A19 2.09472 0.00000 -0.00000 0.00000 0.00000 2.09472 A20 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A21 2.09351 -0.00000 0.00000 -0.00001 -0.00000 2.09351 A22 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A23 2.09672 -0.00000 0.00000 -0.00001 -0.00001 2.09672 A24 2.09185 0.00000 -0.00000 0.00000 0.00000 2.09185 A25 2.10071 0.00000 0.00000 -0.00000 0.00000 2.10071 A26 2.10809 -0.00000 -0.00000 -0.00000 -0.00000 2.10809 A27 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07439 A28 2.04332 0.00000 -0.00000 -0.00001 -0.00001 2.04330 A29 3.28264 0.00000 0.00000 0.00002 0.00003 3.28267 A30 3.09881 0.00002 0.00010 0.00020 0.00030 3.09911 D1 -2.97509 -0.00000 0.00014 -0.00004 0.00010 -2.97498 D2 0.18771 0.00000 0.00011 0.00004 0.00015 0.18786 D3 -0.90615 0.00000 0.00014 0.00002 0.00016 -0.90599 D4 2.25665 0.00000 0.00011 0.00010 0.00021 2.25685 D5 1.12946 -0.00000 0.00012 0.00004 0.00016 1.12962 D6 -1.99093 -0.00000 0.00009 0.00011 0.00020 -1.99072 D7 -1.08318 0.00000 0.00001 0.00005 0.00007 -1.08311 D8 3.08952 0.00000 0.00005 -0.00003 0.00001 3.08953 D9 1.06649 -0.00000 0.00006 -0.00007 -0.00001 1.06648 D10 -3.13349 -0.00000 0.00006 -0.00003 0.00002 -3.13347 D11 0.00458 0.00000 0.00011 -0.00005 0.00005 0.00464 D12 -0.01352 -0.00000 0.00009 -0.00011 -0.00002 -0.01354 D13 3.12455 0.00000 0.00014 -0.00013 0.00001 3.12456 D14 3.14057 -0.00000 0.00001 -0.00001 -0.00000 3.14057 D15 -0.00160 0.00000 0.00003 -0.00002 0.00001 -0.00160 D16 0.00236 -0.00000 -0.00004 0.00001 -0.00003 0.00233 D17 -3.13981 -0.00000 -0.00002 0.00000 -0.00002 -3.13983 D18 -3.13805 0.00000 -0.00000 0.00001 0.00001 -3.13804 D19 0.00186 -0.00000 -0.00002 0.00000 -0.00002 0.00184 D20 -0.00001 0.00000 0.00004 -0.00000 0.00004 0.00003 D21 3.13989 0.00000 0.00002 -0.00001 0.00001 3.13991 D22 -0.00266 0.00000 0.00001 -0.00001 0.00000 -0.00266 D23 3.13965 0.00000 0.00002 0.00000 0.00002 3.13967 D24 3.13953 -0.00000 -0.00001 0.00000 -0.00001 3.13952 D25 -0.00135 0.00000 -0.00000 0.00001 0.00001 -0.00134 D26 0.00060 0.00000 0.00002 -0.00000 0.00002 0.00062 D27 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 3.14147 0.00000 0.00001 -0.00001 0.00000 3.14147 D29 -0.00010 -0.00000 -0.00001 -0.00002 -0.00002 -0.00013 D30 0.00175 -0.00000 -0.00002 0.00000 -0.00001 0.00174 D31 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14099 D32 -3.13986 0.00000 0.00000 0.00001 0.00001 -3.13985 D33 0.00059 0.00000 0.00001 -0.00000 0.00001 0.00060 D34 -0.00204 -0.00000 -0.00002 -0.00000 -0.00002 -0.00206 D35 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D36 3.14068 -0.00000 -0.00002 0.00001 -0.00001 3.14067 D37 0.00075 0.00000 -0.00000 0.00002 0.00002 0.00077 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.859601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4576 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0985 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3862 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3898 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R18 R(15,16) 1.234 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1286 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.1432 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.9255 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3633 -DE/DX = 0.0 ! ! A4 A(15,1,18) 105.6943 -DE/DX = 0.0 ! ! A5 A(15,1,19) 111.4533 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2241 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.9481 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.8162 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0561 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8043 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1394 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4294 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4264 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.1441 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0386 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9249 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0365 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0184 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0322 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9494 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0124 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1334 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8542 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3616 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7849 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.8535 -DE/DX = 0.0 ! ! A28 A(1,15,16) 117.0734 -DE/DX = 0.0 ! ! A29 L(15,16,17,3,-1) 188.0817 -DE/DX = 0.0 ! ! A30 L(15,16,17,3,-2) 177.5486 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -170.4599 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 10.7549 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -51.9185 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 129.2962 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 64.7136 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -114.0717 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -62.0615 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) 177.0164 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 61.1055 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.536 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 0.2625 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -0.7747 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 179.0238 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 179.9415 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -0.0919 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.1354 -DE/DX = 0.0 ! ! D17 D(8,3,4,13) -179.898 -DE/DX = 0.0 ! ! D18 D(2,3,8,7) -179.7968 -DE/DX = 0.0 ! ! D19 D(2,3,8,9) 0.1063 -DE/DX = 0.0 ! ! D20 D(4,3,8,7) -0.0004 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 179.9027 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.1527 -DE/DX = 0.0 ! ! D23 D(3,4,5,12) 179.8886 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.8816 -DE/DX = 0.0 ! ! D25 D(13,4,5,12) -0.0771 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0342 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9646 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) 179.9928 -DE/DX = 0.0 ! ! D29 D(12,5,6,11) -0.0059 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.1004 -DE/DX = 0.0 ! ! D31 D(5,6,7,10) -179.9647 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) -179.9009 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) 0.034 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.1169 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 179.9781 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.9479 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063116 -0.143738 0.193567 2 6 0 0.007937 -0.100870 1.726548 3 6 0 1.355164 -0.035091 2.370072 4 6 0 1.416223 -0.006145 3.768097 5 6 0 2.640055 0.053593 4.416296 6 6 0 3.820601 0.082046 3.676484 7 6 0 3.771813 0.051239 2.286867 8 6 0 2.545471 -0.005834 1.635429 9 1 0 2.529360 -0.028687 0.553342 10 1 0 4.688324 0.072697 1.709978 11 1 0 4.777208 0.128163 4.183287 12 1 0 2.677717 0.077459 5.498672 13 1 0 0.488480 -0.030945 4.324946 14 8 0 -1.010893 -0.142908 2.380595 15 7 0 -1.408163 0.013981 -0.345573 16 7 0 -2.239161 -0.846502 -0.042582 17 7 0 -3.095005 -1.563571 0.121809 18 1 0 0.521173 0.673453 -0.228224 19 1 0 0.399577 -1.079550 -0.148287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.600095 1.494480 0.000000 4 C 3.871000 2.481969 1.399658 0.000000 5 C 5.017719 3.766517 2.417818 1.386180 0.000000 6 C 5.221584 4.286271 2.792636 2.407738 1.393493 7 C 4.373397 3.808393 2.419622 2.783189 2.411504 8 C 2.983740 2.540947 1.399066 2.413188 2.783110 9 H 2.619848 2.781941 2.163166 3.402093 3.865416 10 H 4.992247 4.683634 3.399603 3.866357 3.394102 11 H 6.278577 5.369728 3.876183 3.389195 2.151111 12 H 5.975385 4.624764 3.398522 2.143185 1.083293 13 H 4.169564 2.643385 2.138385 1.082314 2.155172 14 O 2.383564 1.211430 2.368536 2.799064 4.184748 15 N 1.457635 2.512412 3.874675 4.989974 6.250203 16 N 2.298873 2.955544 4.404368 5.346898 6.670721 17 N 3.348645 3.787206 5.214877 6.006012 7.344981 18 H 1.089542 2.164282 2.819347 4.151331 5.142514 19 H 1.098495 2.150861 2.888975 4.186148 5.209528 6 7 8 9 10 6 C 0.000000 7 C 1.390814 0.000000 8 C 2.408233 1.389801 0.000000 9 H 3.381358 2.134289 1.082448 0.000000 10 H 2.149459 1.083168 2.145588 2.451370 0.000000 11 H 1.083547 2.147824 3.389719 4.272462 2.475527 12 H 2.150947 3.393143 3.866403 4.948693 4.289144 13 H 3.396513 3.865333 3.386051 4.288379 4.948484 14 O 5.007322 4.787563 3.636178 3.985636 5.742586 15 N 6.597086 5.810618 4.422214 4.039054 6.433964 16 N 7.170382 6.508770 5.139567 4.874705 7.204613 17 N 7.947917 7.378908 6.044216 5.845988 8.110479 18 H 5.146137 4.156862 2.834151 2.266421 4.634942 19 H 5.261330 4.310527 2.989878 2.476404 4.813957 11 12 13 14 15 11 H 0.000000 12 H 2.478037 0.000000 13 H 4.294016 2.486392 0.000000 14 O 6.068385 4.834957 2.457876 0.000000 15 N 7.666970 7.131174 5.041132 2.759426 0.000000 16 N 8.248478 7.465581 5.213488 2.806328 1.234014 17 N 9.018277 8.057788 5.732073 3.385841 2.356385 18 H 6.154073 6.148433 4.607450 3.133626 2.042305 19 H 6.275729 6.198124 4.595355 3.043349 2.121946 16 17 18 19 16 N 0.000000 17 N 1.128575 0.000000 18 H 3.156607 4.266560 0.000000 19 H 2.651117 3.538266 1.759032 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437033 1.033988 -0.190826 2 6 0 0.568951 -0.231972 -0.217150 3 6 0 -0.910716 -0.077401 -0.075155 4 6 0 -1.697898 -1.234628 -0.089699 5 6 0 -3.075346 -1.148415 0.039524 6 6 0 -3.685511 0.095520 0.188340 7 6 0 -2.912818 1.251796 0.206618 8 6 0 -1.531909 1.167247 0.074368 9 1 0 -0.948786 2.079053 0.090804 10 1 0 -3.385103 2.219634 0.322765 11 1 0 -4.762189 0.162746 0.289918 12 1 0 -3.676897 -2.049226 0.025364 13 1 0 -1.205226 -2.191466 -0.204320 14 8 0 1.089672 -1.320122 -0.328247 15 7 0 2.830869 0.808759 -0.553032 16 7 0 3.484734 0.054199 0.172151 17 7 0 4.213253 -0.584146 0.751337 18 1 0 1.058734 1.758660 -0.911132 19 1 0 1.349391 1.493094 0.803273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0313543 0.4593104 0.4106920 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13248 -14.48764 -14.38410 -14.36388 -10.28205 Alpha occ. eigenvalues -- -10.24113 -10.20683 -10.20599 -10.20227 -10.19948 Alpha occ. eigenvalues -- -10.19791 -10.19714 -1.15060 -1.06928 -0.99077 Alpha occ. eigenvalues -- -0.88757 -0.80323 -0.77685 -0.76922 -0.66336 Alpha occ. eigenvalues -- -0.63528 -0.59579 -0.55233 -0.53792 -0.52954 Alpha occ. eigenvalues -- -0.51833 -0.48632 -0.48120 -0.47017 -0.46078 Alpha occ. eigenvalues -- -0.45164 -0.44961 -0.43479 -0.40870 -0.38596 Alpha occ. eigenvalues -- -0.38202 -0.37063 -0.31861 -0.28791 -0.28306 Alpha occ. eigenvalues -- -0.28124 -0.25983 Alpha virt. eigenvalues -- -0.08347 -0.03838 -0.03669 -0.01010 -0.00105 Alpha virt. eigenvalues -- 0.00702 0.01120 0.01597 0.02878 0.03081 Alpha virt. eigenvalues -- 0.03625 0.04447 0.05786 0.06101 0.06949 Alpha virt. eigenvalues -- 0.07496 0.07766 0.09557 0.09893 0.10209 Alpha virt. eigenvalues -- 0.10691 0.12073 0.12329 0.12641 0.13038 Alpha virt. eigenvalues -- 0.13593 0.14149 0.14502 0.15121 0.15247 Alpha virt. eigenvalues -- 0.15415 0.16313 0.17375 0.17829 0.18279 Alpha virt. eigenvalues -- 0.18772 0.18925 0.19615 0.19701 0.20414 Alpha virt. eigenvalues -- 0.20782 0.21510 0.21925 0.22295 0.22838 Alpha virt. eigenvalues -- 0.23018 0.23521 0.23771 0.24585 0.26040 Alpha virt. eigenvalues -- 0.26134 0.26917 0.27499 0.28177 0.28644 Alpha virt. eigenvalues -- 0.28826 0.29030 0.29727 0.30564 0.30738 Alpha virt. eigenvalues -- 0.32570 0.32755 0.33640 0.34408 0.35526 Alpha virt. eigenvalues -- 0.36618 0.37400 0.38771 0.41952 0.44303 Alpha virt. eigenvalues -- 0.45164 0.46187 0.47524 0.48625 0.49391 Alpha virt. eigenvalues -- 0.50070 0.50686 0.51677 0.52666 0.53216 Alpha virt. eigenvalues -- 0.54612 0.55028 0.57664 0.57821 0.58604 Alpha virt. eigenvalues -- 0.59840 0.60784 0.61200 0.61315 0.62410 Alpha virt. eigenvalues -- 0.63292 0.63985 0.65685 0.66707 0.67515 Alpha virt. eigenvalues -- 0.68327 0.69366 0.69790 0.69851 0.70988 Alpha virt. eigenvalues -- 0.72253 0.73527 0.74533 0.75023 0.76558 Alpha virt. eigenvalues -- 0.77468 0.78696 0.79206 0.79574 0.80166 Alpha virt. eigenvalues -- 0.80630 0.81540 0.81976 0.82515 0.83122 Alpha virt. eigenvalues -- 0.83779 0.84058 0.84486 0.86608 0.88229 Alpha virt. eigenvalues -- 0.89285 0.89939 0.92538 0.93737 0.95786 Alpha virt. eigenvalues -- 0.97227 0.98589 0.99294 1.00381 1.01587 Alpha virt. eigenvalues -- 1.02305 1.05214 1.06719 1.09247 1.09942 Alpha virt. eigenvalues -- 1.11797 1.12450 1.14367 1.15116 1.16882 Alpha virt. eigenvalues -- 1.18182 1.18582 1.20429 1.21209 1.22440 Alpha virt. eigenvalues -- 1.23227 1.24727 1.26695 1.28729 1.28885 Alpha virt. eigenvalues -- 1.29999 1.31033 1.31914 1.32652 1.33619 Alpha virt. eigenvalues -- 1.34151 1.35562 1.35847 1.40373 1.43171 Alpha virt. eigenvalues -- 1.46368 1.47150 1.49227 1.49557 1.53694 Alpha virt. eigenvalues -- 1.54089 1.56236 1.57068 1.59800 1.61497 Alpha virt. eigenvalues -- 1.62559 1.63330 1.65402 1.66949 1.69142 Alpha virt. eigenvalues -- 1.72470 1.76060 1.78062 1.78536 1.82236 Alpha virt. eigenvalues -- 1.86644 1.89044 1.91961 1.94102 1.96239 Alpha virt. eigenvalues -- 1.97167 2.01554 2.02984 2.04773 2.08552 Alpha virt. eigenvalues -- 2.15573 2.18253 2.21151 2.21758 2.26767 Alpha virt. eigenvalues -- 2.31566 2.32203 2.33188 2.37356 2.42207 Alpha virt. eigenvalues -- 2.47927 2.55442 2.59179 2.62301 2.63982 Alpha virt. eigenvalues -- 2.65224 2.65946 2.72346 2.72643 2.73730 Alpha virt. eigenvalues -- 2.74506 2.75387 2.76482 2.81260 2.81848 Alpha virt. eigenvalues -- 2.82305 2.82367 2.88187 2.93327 2.96488 Alpha virt. eigenvalues -- 2.97595 3.00692 3.06913 3.07323 3.09965 Alpha virt. eigenvalues -- 3.11073 3.13011 3.15830 3.18844 3.25888 Alpha virt. eigenvalues -- 3.26224 3.27069 3.27664 3.29014 3.30682 Alpha virt. eigenvalues -- 3.32952 3.35561 3.37394 3.38609 3.40352 Alpha virt. eigenvalues -- 3.41699 3.44345 3.45262 3.46217 3.47526 Alpha virt. eigenvalues -- 3.49920 3.53832 3.54551 3.55670 3.57476 Alpha virt. eigenvalues -- 3.58784 3.60124 3.60792 3.62376 3.64289 Alpha virt. eigenvalues -- 3.65656 3.67622 3.72252 3.73888 3.74822 Alpha virt. eigenvalues -- 3.75627 3.77181 3.82032 3.85334 3.86252 Alpha virt. eigenvalues -- 3.87881 3.89799 3.91401 3.92795 3.95632 Alpha virt. eigenvalues -- 3.97192 3.99835 4.03144 4.07065 4.07650 Alpha virt. eigenvalues -- 4.11852 4.16318 4.20346 4.33643 4.37136 Alpha virt. eigenvalues -- 4.46667 4.49631 4.52125 4.56370 4.62110 Alpha virt. eigenvalues -- 4.63505 4.64806 4.66158 4.68100 4.79246 Alpha virt. eigenvalues -- 4.79958 4.81109 4.81673 4.90667 5.01014 Alpha virt. eigenvalues -- 5.01795 5.04694 5.08801 5.16568 5.22591 Alpha virt. eigenvalues -- 5.24652 5.28110 5.30319 5.41828 5.74529 Alpha virt. eigenvalues -- 6.05967 6.22258 6.81901 6.87210 7.05150 Alpha virt. eigenvalues -- 7.24353 7.29253 23.65317 23.91075 23.97667 Alpha virt. eigenvalues -- 23.99434 24.07164 24.10685 24.14678 24.17399 Alpha virt. eigenvalues -- 35.31281 35.58325 36.15144 50.04244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.995429 -0.349717 0.007994 -0.333166 -0.054278 -0.011365 2 C -0.349717 8.314538 -3.167184 0.485939 -0.233072 -0.030622 3 C 0.007994 -3.167184 9.556478 -0.717094 0.178635 -0.495692 4 C -0.333166 0.485939 -0.717094 7.866045 -0.623110 0.251143 5 C -0.054278 -0.233072 0.178635 -0.623110 6.242294 0.273139 6 C -0.011365 -0.030622 -0.495692 0.251143 0.273139 5.250699 7 C -0.068629 0.299643 -0.117689 -0.689481 0.388728 0.139892 8 C 0.154280 0.159461 -0.085942 -1.021257 -0.288095 0.338535 9 H -0.007668 0.011505 -0.079343 0.025302 -0.003931 0.021461 10 H 0.002427 -0.000621 0.031239 0.000100 0.015188 -0.070384 11 H 0.000090 0.000300 -0.000071 0.019628 -0.069763 0.429397 12 H 0.000105 0.004981 0.018880 -0.049281 0.424229 -0.074018 13 H 0.006621 0.023532 -0.109884 0.485849 -0.092867 0.030504 14 O -0.023200 0.231314 -0.022255 0.103378 0.064188 -0.003229 15 N 0.405401 -0.232161 0.193636 -0.005474 -0.004698 -0.000976 16 N -0.230692 0.254241 -0.093365 0.032195 0.003831 0.001885 17 N -0.120473 0.149309 -0.113020 0.004646 0.000233 0.000355 18 H 0.463411 -0.079295 0.027166 0.000874 -0.000684 -0.000738 19 H 0.305557 0.051159 -0.041735 0.032626 0.004243 0.000273 7 8 9 10 11 12 1 C -0.068629 0.154280 -0.007668 0.002427 0.000090 0.000105 2 C 0.299643 0.159461 0.011505 -0.000621 0.000300 0.004981 3 C -0.117689 -0.085942 -0.079343 0.031239 -0.000071 0.018880 4 C -0.689481 -1.021257 0.025302 0.000100 0.019628 -0.049281 5 C 0.388728 -0.288095 -0.003931 0.015188 -0.069763 0.424229 6 C 0.139892 0.338535 0.021461 -0.070384 0.429397 -0.074018 7 C 6.577899 -0.386443 -0.057960 0.394645 -0.066930 0.022064 8 C -0.386443 7.644727 0.413632 -0.033819 0.025182 -0.008656 9 H -0.057960 0.413632 0.586549 -0.005815 -0.000417 0.000110 10 H 0.394645 -0.033819 -0.005815 0.581071 -0.005535 -0.000375 11 H -0.066930 0.025182 -0.000417 -0.005535 0.579676 -0.005606 12 H 0.022064 -0.008656 0.000110 -0.000375 -0.005606 0.578354 13 H -0.011041 0.006227 -0.000359 0.000092 -0.000329 -0.005337 14 O -0.012656 -0.166043 0.000364 0.000018 0.000006 0.000150 15 N 0.001755 -0.054793 -0.000650 -0.000017 0.000001 -0.000004 16 N 0.002408 0.034047 0.000333 0.000003 -0.000001 0.000002 17 N -0.001181 0.016816 0.000207 0.000001 -0.000000 0.000001 18 H 0.001734 -0.014941 0.000401 -0.000007 0.000000 -0.000001 19 H 0.009137 -0.023825 -0.001331 0.000002 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.006621 -0.023200 0.405401 -0.230692 -0.120473 0.463411 2 C 0.023532 0.231314 -0.232161 0.254241 0.149309 -0.079295 3 C -0.109884 -0.022255 0.193636 -0.093365 -0.113020 0.027166 4 C 0.485849 0.103378 -0.005474 0.032195 0.004646 0.000874 5 C -0.092867 0.064188 -0.004698 0.003831 0.000233 -0.000684 6 C 0.030504 -0.003229 -0.000976 0.001885 0.000355 -0.000738 7 C -0.011041 -0.012656 0.001755 0.002408 -0.001181 0.001734 8 C 0.006227 -0.166043 -0.054793 0.034047 0.016816 -0.014941 9 H -0.000359 0.000364 -0.000650 0.000333 0.000207 0.000401 10 H 0.000092 0.000018 -0.000017 0.000003 0.000001 -0.000007 11 H -0.000329 0.000006 0.000001 -0.000001 -0.000000 0.000000 12 H -0.005337 0.000150 -0.000004 0.000002 0.000001 -0.000001 13 H 0.529166 0.008171 -0.000188 0.000058 0.000165 0.000031 14 O 0.008171 8.251897 0.096044 -0.004006 -0.090273 0.001387 15 N -0.000188 0.096044 8.919719 -0.012559 -1.799185 -0.098523 16 N 0.000058 -0.004006 -0.012559 6.542615 -0.073071 0.030282 17 N 0.000165 -0.090273 -1.799185 -0.073071 9.219534 0.006668 18 H 0.000031 0.001387 -0.098523 0.030282 0.006668 0.555465 19 H 0.000014 0.000478 -0.002365 -0.003625 -0.008728 -0.038146 19 1 C 0.305557 2 C 0.051159 3 C -0.041735 4 C 0.032626 5 C 0.004243 6 C 0.000273 7 C 0.009137 8 C -0.023825 9 H -0.001331 10 H 0.000002 11 H 0.000000 12 H -0.000001 13 H 0.000014 14 O 0.000478 15 N -0.002365 16 N -0.003625 17 N -0.008728 18 H -0.038146 19 H 0.567200 Mulliken charges: 1 1 C -0.142128 2 C 0.106752 3 C 1.029246 4 C 0.131139 5 C -0.224211 6 C -0.050259 7 C -0.425896 8 C -0.709093 9 H 0.097608 10 H 0.091785 11 H 0.094372 12 H 0.094404 13 H 0.129577 14 O -0.435733 15 N -0.404962 16 N 0.515418 17 N -0.192004 18 H 0.144916 19 H 0.149068 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151856 2 C 0.106752 3 C 1.029246 4 C 0.260716 5 C -0.129806 6 C 0.044113 7 C -0.334111 8 C -0.611485 14 O -0.435733 15 N -0.404962 16 N 0.515418 17 N -0.192004 Electronic spatial extent (au): = 2527.0533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5870 Y= 2.5663 Z= 0.5722 Tot= 5.2871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4653 YY= -66.6939 ZZ= -72.3392 XY= 4.2326 XZ= -0.4047 YZ= 1.2148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9658 YY= 3.8056 ZZ= -1.8397 XY= 4.2326 XZ= -0.4047 YZ= 1.2148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.5846 YYY= 1.8623 ZZZ= -1.3496 XYY= -13.5319 XXY= 5.5685 XXZ= -1.9951 XZZ= 9.4445 YZZ= -0.3397 YYZ= 0.9718 XYZ= 3.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2840.6559 YYYY= -455.1027 ZZZZ= -127.7596 XXXY= 34.7694 XXXZ= -65.8045 YYYX= 3.6668 YYYZ= 3.6333 ZZZX= 4.2220 ZZZY= 1.7583 XXYY= -543.5050 XXZZ= -541.9437 YYZZ= -104.9302 XXYZ= 28.5899 YYXZ= 0.7206 ZZXY= 0.2173 N-N= 6.159250648785D+02 E-N=-2.510230442151D+03 KE= 5.465186588628D+02 B after Tr= -0.027926 -0.174190 0.035202 Rot= 0.999723 0.022756 -0.005118 0.003077 Ang= 2.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 N,1,B14,2,A13,3,D12,0 N,15,B15,1,A14,2,D13,0 N,16,B16,1,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53522445 B2=1.49447991 B3=1.39965756 B4=1.38617957 B5=1.39349291 B6=1.39081391 B7=1.39906636 B8=1.08244771 B9=1.08316832 B10=1.08354708 B11=1.08329307 B12=1.08231374 B13=1.21142971 B14=1.45763498 B15=1.23401428 B16=1.12857475 B17=1.08954188 B18=1.09849546 A1=118.22413542 A2=118.05605229 A3=120.42942725 A4=120.03864384 A5=120.01838106 A6=119.13936409 A7=120.7848906 A8=119.85417494 A9=120.03217956 A10=120.03648907 A11=121.14412803 A12=119.94812032 A13=114.14317084 A14=117.07336424 A15=153.77858293 A16=109.92552446 A17=108.36332688 D1=-179.53601799 D2=179.94145251 D3=-0.15268323 D4=0.03415088 D5=0.13537241 D6=179.90268716 D7=179.94794876 D8=-179.96457051 D9=179.9927941 D10=179.88161354 D11=-178.78526009 D12=-170.45985844 D13=-62.06146494 D14=-57.95758318 D15=-51.91850112 D16=64.71355734 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H7N3O1\ESSELMAN\18-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7ON3 alpha-azidoacetophe none\\0,1\C,-0.0631156521,-0.1437381281,0.1935674527\C,0.0079372264,-0 .1008696916,1.7265475274\C,1.3551639075,-0.0350910713,2.3700719229\C,1 .4162231976,-0.0061445514,3.7680973715\C,2.6400545304,0.0535934428,4.4 162964403\C,3.8206011024,0.0820462843,3.6764838185\C,3.7718133652,0.05 12389701,2.2868673238\C,2.5454705182,-0.0058340671,1.6354285449\H,2.52 93602352,-0.0286865462,0.5533420129\H,4.6883243629,0.0726973673,1.7099 784765\H,4.7772084243,0.1281628298,4.1832874999\H,2.6777173356,0.07745 8701,5.4986715317\H,0.488479759,-0.0309446836,4.3249457303\O,-1.010893 4762,-0.1429081431,2.3805954644\N,-1.4081629851,0.0139807307,-0.345572 7491\N,-2.2391612523,-0.84650168,-0.0425824327\N,-3.0950048225,-1.5635 709327,0.1218086767\H,0.5211726724,0.6734526649,-0.2282238035\H,0.3995 766261,-1.0795497368,-0.1482874308\\Version=ES64L-G16RevC.01\State=1-A \HF=-548.635981\RMSD=5.876e-09\RMSF=7.258e-06\Dipole=2.0763351,0.09189 66,0.0854545\Quadrupole=-2.8331053,-1.6231544,4.4562597,-0.9569805,-0. 580479,0.5500117\PG=C01 [X(C8H7N3O1)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 2 hours 1 minutes 8.8 seconds. Elapsed time: 0 days 2 hours 1 minutes 31.8 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 16:10:25 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" ------------------------------- C8H7ON3 alpha-azidoacetophenone ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0631156521,-0.1437381281,0.1935674527 C,0,0.0079372264,-0.1008696916,1.7265475274 C,0,1.3551639075,-0.0350910713,2.3700719229 C,0,1.4162231976,-0.0061445514,3.7680973715 C,0,2.6400545304,0.0535934428,4.4162964403 C,0,3.8206011024,0.0820462843,3.6764838185 C,0,3.7718133652,0.0512389701,2.2868673238 C,0,2.5454705182,-0.0058340671,1.6354285449 H,0,2.5293602352,-0.0286865462,0.5533420129 H,0,4.6883243629,0.0726973673,1.7099784765 H,0,4.7772084243,0.1281628298,4.1832874999 H,0,2.6777173356,0.077458701,5.4986715317 H,0,0.488479759,-0.0309446836,4.3249457303 O,0,-1.0108934762,-0.1429081431,2.3805954644 N,0,-1.4081629851,0.0139807307,-0.3455727491 N,0,-2.2391612523,-0.84650168,-0.0425824327 N,0,-3.0950048225,-1.5635709327,0.1218086767 H,0,0.5211726724,0.6734526649,-0.2282238035 H,0,0.3995766261,-1.0795497368,-0.1482874308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4576 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0985 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4945 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2114 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3997 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3991 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3862 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0823 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3908 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3898 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.234 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1286 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 114.1432 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.9255 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.3633 calculate D2E/DX2 analytically ! ! A4 A(15,1,18) 105.6943 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 111.4533 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.0136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2241 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.9481 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.8162 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0561 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.8043 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1394 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4294 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4264 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.1441 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0386 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9249 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0365 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0184 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0322 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9494 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0124 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1334 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8542 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.3616 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.7849 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.8535 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 117.0734 calculate D2E/DX2 analytically ! ! A29 L(15,16,17,3,-1) 188.0817 calculate D2E/DX2 analytically ! ! A30 L(15,16,17,3,-2) 177.5486 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -170.4599 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 10.7549 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -51.9185 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,14) 129.2962 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 64.7136 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) -114.0717 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -62.0615 calculate D2E/DX2 analytically ! ! D8 D(18,1,15,16) 177.0164 calculate D2E/DX2 analytically ! ! D9 D(19,1,15,16) 61.1055 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.536 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 0.2625 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -0.7747 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,8) 179.0238 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) 179.9415 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -0.0919 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) 0.1354 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,13) -179.898 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,7) -179.7968 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,9) 0.1063 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,7) -0.0004 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,9) 179.9027 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -0.1527 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,12) 179.8886 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 179.8816 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,12) -0.0771 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 0.0342 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -179.9646 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,7) 179.9928 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,11) -0.0059 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 0.1004 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,10) -179.9647 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,8) -179.9009 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,10) 0.034 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,3) -0.1169 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) 179.9781 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,3) 179.9479 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,9) 0.043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063116 -0.143738 0.193567 2 6 0 0.007937 -0.100870 1.726548 3 6 0 1.355164 -0.035091 2.370072 4 6 0 1.416223 -0.006145 3.768097 5 6 0 2.640055 0.053593 4.416296 6 6 0 3.820601 0.082046 3.676484 7 6 0 3.771813 0.051239 2.286867 8 6 0 2.545471 -0.005834 1.635429 9 1 0 2.529360 -0.028687 0.553342 10 1 0 4.688324 0.072697 1.709978 11 1 0 4.777208 0.128163 4.183287 12 1 0 2.677717 0.077459 5.498672 13 1 0 0.488480 -0.030945 4.324946 14 8 0 -1.010893 -0.142908 2.380595 15 7 0 -1.408163 0.013981 -0.345573 16 7 0 -2.239161 -0.846502 -0.042582 17 7 0 -3.095005 -1.563571 0.121809 18 1 0 0.521173 0.673453 -0.228224 19 1 0 0.399577 -1.079550 -0.148287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535224 0.000000 3 C 2.600095 1.494480 0.000000 4 C 3.871000 2.481969 1.399658 0.000000 5 C 5.017719 3.766517 2.417818 1.386180 0.000000 6 C 5.221584 4.286271 2.792636 2.407738 1.393493 7 C 4.373397 3.808393 2.419622 2.783189 2.411504 8 C 2.983740 2.540947 1.399066 2.413188 2.783110 9 H 2.619848 2.781941 2.163166 3.402093 3.865416 10 H 4.992247 4.683634 3.399603 3.866357 3.394102 11 H 6.278577 5.369728 3.876183 3.389195 2.151111 12 H 5.975385 4.624764 3.398522 2.143185 1.083293 13 H 4.169564 2.643385 2.138385 1.082314 2.155172 14 O 2.383564 1.211430 2.368536 2.799064 4.184748 15 N 1.457635 2.512412 3.874675 4.989974 6.250203 16 N 2.298873 2.955544 4.404368 5.346898 6.670721 17 N 3.348645 3.787206 5.214877 6.006012 7.344981 18 H 1.089542 2.164282 2.819347 4.151331 5.142514 19 H 1.098495 2.150861 2.888975 4.186148 5.209528 6 7 8 9 10 6 C 0.000000 7 C 1.390814 0.000000 8 C 2.408233 1.389801 0.000000 9 H 3.381358 2.134289 1.082448 0.000000 10 H 2.149459 1.083168 2.145588 2.451370 0.000000 11 H 1.083547 2.147824 3.389719 4.272462 2.475527 12 H 2.150947 3.393143 3.866403 4.948693 4.289144 13 H 3.396513 3.865333 3.386051 4.288379 4.948484 14 O 5.007322 4.787563 3.636178 3.985636 5.742586 15 N 6.597086 5.810618 4.422214 4.039054 6.433964 16 N 7.170382 6.508770 5.139567 4.874705 7.204613 17 N 7.947917 7.378908 6.044216 5.845988 8.110479 18 H 5.146137 4.156862 2.834151 2.266421 4.634942 19 H 5.261330 4.310527 2.989878 2.476404 4.813957 11 12 13 14 15 11 H 0.000000 12 H 2.478037 0.000000 13 H 4.294016 2.486392 0.000000 14 O 6.068385 4.834957 2.457876 0.000000 15 N 7.666970 7.131174 5.041132 2.759426 0.000000 16 N 8.248478 7.465581 5.213488 2.806328 1.234014 17 N 9.018277 8.057788 5.732073 3.385841 2.356385 18 H 6.154073 6.148433 4.607450 3.133626 2.042305 19 H 6.275729 6.198124 4.595355 3.043349 2.121946 16 17 18 19 16 N 0.000000 17 N 1.128575 0.000000 18 H 3.156607 4.266560 0.000000 19 H 2.651117 3.538266 1.759032 0.000000 Stoichiometry C8H7N3O Framework group C1[X(C8H7N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437033 1.033988 -0.190826 2 6 0 0.568951 -0.231972 -0.217150 3 6 0 -0.910716 -0.077401 -0.075155 4 6 0 -1.697898 -1.234628 -0.089699 5 6 0 -3.075346 -1.148415 0.039524 6 6 0 -3.685511 0.095520 0.188340 7 6 0 -2.912818 1.251796 0.206618 8 6 0 -1.531909 1.167247 0.074368 9 1 0 -0.948786 2.079053 0.090804 10 1 0 -3.385103 2.219634 0.322765 11 1 0 -4.762189 0.162746 0.289918 12 1 0 -3.676897 -2.049226 0.025364 13 1 0 -1.205226 -2.191466 -0.204320 14 8 0 1.089672 -1.320122 -0.328247 15 7 0 2.830869 0.808759 -0.553032 16 7 0 3.484734 0.054199 0.172151 17 7 0 4.213253 -0.584146 0.751337 18 1 0 1.058734 1.758660 -0.911132 19 1 0 1.349391 1.493094 0.803273 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0313543 0.4593104 0.4106920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 390 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 560 primitive gaussians, 390 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9250648785 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 366 RedAO= T EigKep= 1.74D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199559/Gau-600825.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -548.635981012 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 366 NOA= 42 NOB= 42 NVA= 324 NVB= 324 **** Warning!!: The largest alpha MO coefficient is 0.20141666D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.27D-14 1.67D-09 XBig12= 1.99D+02 7.23D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.27D-14 1.67D-09 XBig12= 6.95D+01 1.15D+00. 57 vectors produced by pass 2 Test12= 2.27D-14 1.67D-09 XBig12= 1.29D+00 2.91D-01. 57 vectors produced by pass 3 Test12= 2.27D-14 1.67D-09 XBig12= 6.19D-03 9.36D-03. 57 vectors produced by pass 4 Test12= 2.27D-14 1.67D-09 XBig12= 2.37D-05 6.02D-04. 54 vectors produced by pass 5 Test12= 2.27D-14 1.67D-09 XBig12= 4.68D-08 2.48D-05. 24 vectors produced by pass 6 Test12= 2.27D-14 1.67D-09 XBig12= 6.42D-11 9.49D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 1.67D-09 XBig12= 9.26D-14 4.86D-08. 1 vectors produced by pass 8 Test12= 2.27D-14 1.67D-09 XBig12= 1.69D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 367 with 60 vectors. Isotropic polarizability for W= 0.000000 120.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13248 -14.48764 -14.38410 -14.36388 -10.28205 Alpha occ. eigenvalues -- -10.24113 -10.20683 -10.20599 -10.20227 -10.19948 Alpha occ. eigenvalues -- -10.19791 -10.19714 -1.15060 -1.06928 -0.99077 Alpha occ. eigenvalues -- -0.88757 -0.80323 -0.77685 -0.76922 -0.66336 Alpha occ. eigenvalues -- -0.63528 -0.59579 -0.55233 -0.53792 -0.52954 Alpha occ. eigenvalues -- -0.51833 -0.48632 -0.48120 -0.47017 -0.46078 Alpha occ. eigenvalues -- -0.45164 -0.44961 -0.43479 -0.40870 -0.38596 Alpha occ. eigenvalues -- -0.38202 -0.37063 -0.31861 -0.28791 -0.28306 Alpha occ. eigenvalues -- -0.28124 -0.25983 Alpha virt. eigenvalues -- -0.08347 -0.03838 -0.03669 -0.01010 -0.00105 Alpha virt. eigenvalues -- 0.00702 0.01120 0.01597 0.02878 0.03081 Alpha virt. eigenvalues -- 0.03625 0.04447 0.05786 0.06101 0.06949 Alpha virt. eigenvalues -- 0.07496 0.07766 0.09557 0.09893 0.10209 Alpha virt. eigenvalues -- 0.10691 0.12073 0.12329 0.12641 0.13038 Alpha virt. eigenvalues -- 0.13593 0.14149 0.14502 0.15121 0.15247 Alpha virt. eigenvalues -- 0.15415 0.16313 0.17375 0.17829 0.18279 Alpha virt. eigenvalues -- 0.18772 0.18925 0.19615 0.19701 0.20414 Alpha virt. eigenvalues -- 0.20782 0.21510 0.21925 0.22295 0.22838 Alpha virt. eigenvalues -- 0.23018 0.23521 0.23771 0.24585 0.26040 Alpha virt. eigenvalues -- 0.26134 0.26917 0.27499 0.28177 0.28644 Alpha virt. eigenvalues -- 0.28826 0.29030 0.29727 0.30564 0.30738 Alpha virt. eigenvalues -- 0.32570 0.32755 0.33640 0.34408 0.35526 Alpha virt. eigenvalues -- 0.36618 0.37400 0.38771 0.41952 0.44303 Alpha virt. eigenvalues -- 0.45164 0.46187 0.47524 0.48625 0.49391 Alpha virt. eigenvalues -- 0.50070 0.50686 0.51677 0.52666 0.53216 Alpha virt. eigenvalues -- 0.54612 0.55028 0.57664 0.57821 0.58604 Alpha virt. eigenvalues -- 0.59840 0.60784 0.61200 0.61315 0.62410 Alpha virt. eigenvalues -- 0.63292 0.63985 0.65685 0.66707 0.67515 Alpha virt. eigenvalues -- 0.68327 0.69366 0.69790 0.69851 0.70988 Alpha virt. eigenvalues -- 0.72253 0.73527 0.74533 0.75023 0.76558 Alpha virt. eigenvalues -- 0.77468 0.78696 0.79206 0.79574 0.80166 Alpha virt. eigenvalues -- 0.80630 0.81540 0.81976 0.82515 0.83122 Alpha virt. eigenvalues -- 0.83779 0.84058 0.84486 0.86608 0.88229 Alpha virt. eigenvalues -- 0.89285 0.89939 0.92538 0.93737 0.95786 Alpha virt. eigenvalues -- 0.97227 0.98589 0.99294 1.00381 1.01587 Alpha virt. eigenvalues -- 1.02305 1.05214 1.06719 1.09247 1.09942 Alpha virt. eigenvalues -- 1.11797 1.12450 1.14367 1.15116 1.16882 Alpha virt. eigenvalues -- 1.18182 1.18582 1.20429 1.21209 1.22440 Alpha virt. eigenvalues -- 1.23227 1.24727 1.26695 1.28729 1.28885 Alpha virt. eigenvalues -- 1.29999 1.31033 1.31914 1.32652 1.33619 Alpha virt. eigenvalues -- 1.34151 1.35562 1.35847 1.40373 1.43171 Alpha virt. eigenvalues -- 1.46368 1.47150 1.49227 1.49557 1.53694 Alpha virt. eigenvalues -- 1.54089 1.56236 1.57068 1.59800 1.61497 Alpha virt. eigenvalues -- 1.62559 1.63330 1.65402 1.66949 1.69142 Alpha virt. eigenvalues -- 1.72470 1.76060 1.78062 1.78536 1.82236 Alpha virt. eigenvalues -- 1.86644 1.89044 1.91961 1.94102 1.96239 Alpha virt. eigenvalues -- 1.97167 2.01554 2.02984 2.04773 2.08552 Alpha virt. eigenvalues -- 2.15573 2.18253 2.21151 2.21758 2.26767 Alpha virt. eigenvalues -- 2.31566 2.32203 2.33188 2.37356 2.42207 Alpha virt. eigenvalues -- 2.47927 2.55442 2.59179 2.62301 2.63982 Alpha virt. eigenvalues -- 2.65224 2.65946 2.72346 2.72643 2.73730 Alpha virt. eigenvalues -- 2.74506 2.75387 2.76482 2.81260 2.81848 Alpha virt. eigenvalues -- 2.82305 2.82367 2.88187 2.93327 2.96488 Alpha virt. eigenvalues -- 2.97595 3.00692 3.06913 3.07323 3.09965 Alpha virt. eigenvalues -- 3.11073 3.13011 3.15830 3.18844 3.25888 Alpha virt. eigenvalues -- 3.26224 3.27069 3.27664 3.29014 3.30682 Alpha virt. eigenvalues -- 3.32952 3.35561 3.37394 3.38609 3.40352 Alpha virt. eigenvalues -- 3.41699 3.44345 3.45262 3.46217 3.47526 Alpha virt. eigenvalues -- 3.49920 3.53832 3.54551 3.55670 3.57476 Alpha virt. eigenvalues -- 3.58784 3.60124 3.60792 3.62376 3.64289 Alpha virt. eigenvalues -- 3.65656 3.67622 3.72252 3.73888 3.74822 Alpha virt. eigenvalues -- 3.75627 3.77181 3.82032 3.85334 3.86252 Alpha virt. eigenvalues -- 3.87881 3.89799 3.91401 3.92795 3.95632 Alpha virt. eigenvalues -- 3.97192 3.99835 4.03144 4.07065 4.07650 Alpha virt. eigenvalues -- 4.11852 4.16318 4.20346 4.33643 4.37136 Alpha virt. eigenvalues -- 4.46667 4.49631 4.52125 4.56370 4.62110 Alpha virt. eigenvalues -- 4.63505 4.64806 4.66158 4.68100 4.79246 Alpha virt. eigenvalues -- 4.79958 4.81109 4.81673 4.90667 5.01014 Alpha virt. eigenvalues -- 5.01795 5.04694 5.08801 5.16568 5.22591 Alpha virt. eigenvalues -- 5.24652 5.28110 5.30319 5.41828 5.74529 Alpha virt. eigenvalues -- 6.05967 6.22258 6.81901 6.87210 7.05150 Alpha virt. eigenvalues -- 7.24353 7.29253 23.65317 23.91075 23.97667 Alpha virt. eigenvalues -- 23.99434 24.07164 24.10685 24.14678 24.17399 Alpha virt. eigenvalues -- 35.31281 35.58325 36.15144 50.04244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.995429 -0.349717 0.007994 -0.333166 -0.054278 -0.011365 2 C -0.349717 8.314539 -3.167185 0.485940 -0.233072 -0.030622 3 C 0.007994 -3.167185 9.556478 -0.717094 0.178635 -0.495692 4 C -0.333166 0.485940 -0.717094 7.866044 -0.623109 0.251143 5 C -0.054278 -0.233072 0.178635 -0.623109 6.242294 0.273139 6 C -0.011365 -0.030622 -0.495692 0.251143 0.273139 5.250700 7 C -0.068629 0.299643 -0.117689 -0.689481 0.388728 0.139892 8 C 0.154280 0.159461 -0.085942 -1.021256 -0.288095 0.338535 9 H -0.007668 0.011505 -0.079343 0.025302 -0.003931 0.021461 10 H 0.002427 -0.000621 0.031239 0.000100 0.015188 -0.070384 11 H 0.000090 0.000300 -0.000071 0.019628 -0.069763 0.429397 12 H 0.000105 0.004981 0.018880 -0.049281 0.424229 -0.074018 13 H 0.006621 0.023532 -0.109884 0.485849 -0.092867 0.030504 14 O -0.023200 0.231314 -0.022255 0.103378 0.064188 -0.003229 15 N 0.405401 -0.232161 0.193636 -0.005474 -0.004698 -0.000976 16 N -0.230692 0.254241 -0.093365 0.032195 0.003831 0.001885 17 N -0.120473 0.149309 -0.113020 0.004646 0.000233 0.000355 18 H 0.463411 -0.079295 0.027166 0.000874 -0.000684 -0.000738 19 H 0.305557 0.051159 -0.041735 0.032626 0.004243 0.000273 7 8 9 10 11 12 1 C -0.068629 0.154280 -0.007668 0.002427 0.000090 0.000105 2 C 0.299643 0.159461 0.011505 -0.000621 0.000300 0.004981 3 C -0.117689 -0.085942 -0.079343 0.031239 -0.000071 0.018880 4 C -0.689481 -1.021256 0.025302 0.000100 0.019628 -0.049281 5 C 0.388728 -0.288095 -0.003931 0.015188 -0.069763 0.424229 6 C 0.139892 0.338535 0.021461 -0.070384 0.429397 -0.074018 7 C 6.577899 -0.386443 -0.057960 0.394645 -0.066930 0.022063 8 C -0.386443 7.644727 0.413632 -0.033819 0.025182 -0.008656 9 H -0.057960 0.413632 0.586549 -0.005815 -0.000417 0.000110 10 H 0.394645 -0.033819 -0.005815 0.581071 -0.005535 -0.000375 11 H -0.066930 0.025182 -0.000417 -0.005535 0.579676 -0.005606 12 H 0.022063 -0.008656 0.000110 -0.000375 -0.005606 0.578354 13 H -0.011041 0.006227 -0.000359 0.000092 -0.000329 -0.005337 14 O -0.012656 -0.166043 0.000364 0.000018 0.000006 0.000150 15 N 0.001755 -0.054793 -0.000650 -0.000017 0.000001 -0.000004 16 N 0.002408 0.034047 0.000333 0.000003 -0.000001 0.000002 17 N -0.001181 0.016816 0.000207 0.000001 -0.000000 0.000001 18 H 0.001734 -0.014941 0.000401 -0.000007 0.000000 -0.000001 19 H 0.009137 -0.023825 -0.001331 0.000002 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.006621 -0.023200 0.405401 -0.230692 -0.120473 0.463411 2 C 0.023532 0.231314 -0.232161 0.254241 0.149309 -0.079295 3 C -0.109884 -0.022255 0.193636 -0.093365 -0.113020 0.027166 4 C 0.485849 0.103378 -0.005474 0.032195 0.004646 0.000874 5 C -0.092867 0.064188 -0.004698 0.003831 0.000233 -0.000684 6 C 0.030504 -0.003229 -0.000976 0.001885 0.000355 -0.000738 7 C -0.011041 -0.012656 0.001755 0.002408 -0.001181 0.001734 8 C 0.006227 -0.166043 -0.054793 0.034047 0.016816 -0.014941 9 H -0.000359 0.000364 -0.000650 0.000333 0.000207 0.000401 10 H 0.000092 0.000018 -0.000017 0.000003 0.000001 -0.000007 11 H -0.000329 0.000006 0.000001 -0.000001 -0.000000 0.000000 12 H -0.005337 0.000150 -0.000004 0.000002 0.000001 -0.000001 13 H 0.529166 0.008171 -0.000188 0.000058 0.000165 0.000031 14 O 0.008171 8.251897 0.096044 -0.004006 -0.090273 0.001388 15 N -0.000188 0.096044 8.919718 -0.012559 -1.799185 -0.098523 16 N 0.000058 -0.004006 -0.012559 6.542616 -0.073071 0.030282 17 N 0.000165 -0.090273 -1.799185 -0.073071 9.219534 0.006668 18 H 0.000031 0.001388 -0.098523 0.030282 0.006668 0.555465 19 H 0.000014 0.000478 -0.002365 -0.003625 -0.008728 -0.038146 19 1 C 0.305557 2 C 0.051159 3 C -0.041735 4 C 0.032626 5 C 0.004243 6 C 0.000273 7 C 0.009137 8 C -0.023825 9 H -0.001331 10 H 0.000002 11 H 0.000000 12 H -0.000001 13 H 0.000014 14 O 0.000478 15 N -0.002365 16 N -0.003625 17 N -0.008728 18 H -0.038146 19 H 0.567200 Mulliken charges: 1 1 C -0.142128 2 C 0.106752 3 C 1.029247 4 C 0.131139 5 C -0.224211 6 C -0.050260 7 C -0.425896 8 C -0.709092 9 H 0.097608 10 H 0.091785 11 H 0.094372 12 H 0.094404 13 H 0.129577 14 O -0.435733 15 N -0.404961 16 N 0.515417 17 N -0.192004 18 H 0.144916 19 H 0.149068 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151856 2 C 0.106752 3 C 1.029247 4 C 0.260716 5 C -0.129806 6 C 0.044112 7 C -0.334111 8 C -0.611485 14 O -0.435733 15 N -0.404961 16 N 0.515417 17 N -0.192004 APT charges: 1 1 C 0.337793 2 C 0.927728 3 C -0.290777 4 C -0.011116 5 C -0.064801 6 C 0.019091 7 C -0.080605 8 C 0.010412 9 H 0.049394 10 H 0.035377 11 H 0.039717 12 H 0.034300 13 H 0.084511 14 O -0.702441 15 N -0.761232 16 N 0.881787 17 N -0.488421 18 H 0.019167 19 H -0.039883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.317077 2 C 0.927728 3 C -0.290777 4 C 0.073395 5 C -0.030501 6 C 0.058808 7 C -0.045228 8 C 0.059806 14 O -0.702441 15 N -0.761232 16 N 0.881787 17 N -0.488421 Electronic spatial extent (au): = 2527.0534 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5870 Y= 2.5663 Z= 0.5722 Tot= 5.2871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4654 YY= -66.6939 ZZ= -72.3392 XY= 4.2326 XZ= -0.4047 YZ= 1.2148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9659 YY= 3.8056 ZZ= -1.8397 XY= 4.2326 XZ= -0.4047 YZ= 1.2148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.5844 YYY= 1.8623 ZZZ= -1.3496 XYY= -13.5319 XXY= 5.5686 XXZ= -1.9951 XZZ= 9.4445 YZZ= -0.3397 YYZ= 0.9718 XYZ= 3.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2840.6567 YYYY= -455.1028 ZZZZ= -127.7596 XXXY= 34.7695 XXXZ= -65.8045 YYYX= 3.6668 YYYZ= 3.6333 ZZZX= 4.2220 ZZZY= 1.7583 XXYY= -543.5050 XXZZ= -541.9437 YYZZ= -104.9302 XXYZ= 28.5899 YYXZ= 0.7206 ZZXY= 0.2173 N-N= 6.159250648785D+02 E-N=-2.510230437141D+03 KE= 5.465186581596D+02 Exact polarizability: 169.872 -12.068 117.429 4.183 -2.949 73.888 Approx polarizability: 243.808 -37.634 215.809 14.544 -15.295 128.451 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8880 -1.8222 -0.0011 -0.0009 0.0005 1.9144 Low frequencies --- 38.6730 42.1667 80.1469 Diagonal vibrational polarizability: 21.0227323 5.8840106 36.5098296 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 38.6715 42.1666 80.1469 Red. masses -- 7.2267 5.4649 6.1146 Frc consts -- 0.0064 0.0057 0.0231 IR Inten -- 0.4735 0.7791 2.6949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.00 -0.05 -0.24 -0.00 -0.14 0.22 2 6 -0.01 -0.04 0.20 -0.00 -0.06 -0.10 -0.05 -0.11 -0.03 3 6 -0.02 -0.02 0.10 0.01 -0.03 -0.04 -0.05 -0.05 -0.02 4 6 -0.05 0.01 -0.12 -0.03 0.00 -0.15 -0.10 -0.02 0.04 5 6 -0.06 0.04 -0.26 -0.03 0.03 -0.08 -0.10 0.05 0.06 6 6 -0.04 0.04 -0.17 0.02 0.04 0.11 -0.04 0.09 -0.00 7 6 -0.00 0.01 0.06 0.07 0.01 0.21 0.01 0.05 -0.06 8 6 0.01 -0.02 0.18 0.06 -0.02 0.13 0.00 -0.02 -0.06 9 1 0.03 -0.04 0.36 0.09 -0.05 0.21 0.04 -0.04 -0.11 10 1 0.02 0.01 0.14 0.11 0.01 0.36 0.05 0.08 -0.11 11 1 -0.05 0.06 -0.28 0.03 0.06 0.17 -0.04 0.14 0.00 12 1 -0.09 0.06 -0.44 -0.06 0.06 -0.16 -0.14 0.08 0.11 13 1 -0.07 0.01 -0.18 -0.07 -0.00 -0.28 -0.15 -0.04 0.07 14 8 -0.01 -0.06 0.39 -0.02 -0.07 -0.06 -0.10 -0.11 -0.22 15 7 -0.05 -0.06 -0.13 0.02 -0.12 -0.14 -0.04 -0.08 0.03 16 7 0.07 0.03 -0.13 -0.02 0.06 0.08 0.15 0.09 0.03 17 7 0.17 0.12 -0.17 -0.06 0.20 0.29 0.31 0.26 0.02 18 1 -0.09 -0.08 0.04 0.03 -0.17 -0.37 -0.04 0.05 0.43 19 1 0.11 0.01 0.02 -0.04 0.10 -0.32 0.09 -0.40 0.34 4 5 6 A A A Frequencies -- 151.7127 161.9324 216.4408 Red. masses -- 5.3135 5.6814 3.5133 Frc consts -- 0.0721 0.0878 0.0970 IR Inten -- 0.1486 2.5270 3.9130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.15 -0.03 -0.02 -0.02 0.00 -0.22 2 6 0.02 -0.02 0.06 0.03 -0.16 -0.01 -0.02 -0.00 -0.04 3 6 0.05 -0.04 0.30 0.03 -0.17 -0.04 -0.03 0.02 0.05 4 6 0.03 -0.03 0.25 -0.08 -0.09 -0.02 -0.04 0.01 0.04 5 6 0.01 0.01 -0.04 -0.07 0.08 0.02 -0.04 -0.00 -0.00 6 6 0.00 0.03 -0.26 0.07 0.15 0.02 -0.07 -0.01 -0.03 7 6 0.03 0.01 -0.07 0.19 0.06 -0.01 -0.07 -0.01 0.01 8 6 0.06 -0.03 0.23 0.17 -0.11 -0.04 -0.06 0.01 0.05 9 1 0.07 -0.04 0.33 0.26 -0.17 -0.06 -0.07 0.02 0.08 10 1 0.03 0.03 -0.19 0.31 0.12 -0.01 -0.08 -0.01 0.00 11 1 -0.02 0.07 -0.57 0.08 0.26 0.05 -0.07 -0.02 -0.09 12 1 -0.01 0.02 -0.13 -0.18 0.15 0.04 -0.03 -0.01 -0.02 13 1 0.03 -0.04 0.33 -0.20 -0.15 -0.01 -0.03 0.02 0.05 14 8 0.01 0.00 -0.22 0.12 -0.12 0.04 -0.05 -0.02 -0.02 15 7 -0.02 0.00 -0.08 -0.08 0.26 0.15 0.09 0.07 0.19 16 7 -0.05 0.02 -0.04 -0.10 0.10 0.01 0.08 -0.02 0.11 17 7 -0.11 0.02 0.04 -0.10 0.00 -0.11 0.22 -0.05 -0.08 18 1 -0.06 -0.06 -0.08 -0.21 -0.15 -0.11 0.10 -0.26 -0.55 19 1 0.03 0.08 -0.07 -0.35 0.03 -0.07 -0.29 0.35 -0.41 7 8 9 A A A Frequencies -- 319.7129 336.9251 408.5519 Red. masses -- 7.2733 8.5854 2.8630 Frc consts -- 0.4380 0.5742 0.2816 IR Inten -- 6.6572 8.0605 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.00 0.23 -0.06 0.01 -0.00 -0.00 -0.00 2 6 0.03 0.12 -0.00 0.10 -0.08 -0.02 -0.01 0.01 -0.06 3 6 -0.06 -0.18 -0.01 -0.03 -0.03 -0.00 -0.00 0.00 -0.04 4 6 -0.20 -0.12 0.01 -0.14 0.01 0.02 0.02 -0.02 0.23 5 6 -0.22 0.03 0.03 -0.17 0.03 0.02 -0.01 0.01 -0.17 6 6 -0.14 0.08 0.02 -0.20 0.01 0.01 -0.00 0.00 -0.05 7 6 -0.02 -0.01 -0.00 -0.14 -0.04 0.02 0.02 -0.02 0.22 8 6 -0.03 -0.17 -0.01 -0.11 -0.06 0.01 -0.01 0.01 -0.17 9 1 0.05 -0.22 -0.01 -0.15 -0.03 0.02 -0.03 0.03 -0.41 10 1 0.11 0.05 -0.01 -0.08 -0.01 0.02 0.05 -0.04 0.47 11 1 -0.14 0.17 0.02 -0.20 0.03 0.00 -0.01 0.01 -0.11 12 1 -0.30 0.08 0.04 -0.14 0.01 0.01 -0.03 0.03 -0.37 13 1 -0.34 -0.20 0.02 -0.22 -0.03 0.04 0.05 -0.04 0.51 14 8 0.35 0.28 -0.03 0.00 -0.13 0.04 0.00 0.00 0.02 15 7 0.01 -0.16 -0.04 0.35 0.30 -0.10 -0.00 -0.00 0.01 16 7 0.02 -0.09 0.03 0.25 0.16 -0.14 -0.01 -0.01 0.00 17 7 0.09 -0.02 0.02 -0.19 -0.11 0.12 0.01 0.00 -0.00 18 1 0.18 0.20 -0.04 0.11 0.08 0.22 0.02 0.07 0.06 19 1 0.16 0.21 -0.02 0.30 -0.28 0.12 -0.01 -0.09 0.04 10 11 12 A A A Frequencies -- 424.1895 464.8990 567.7450 Red. masses -- 3.2733 6.9787 4.9346 Frc consts -- 0.3470 0.8887 0.9371 IR Inten -- 0.2857 2.8892 14.6404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.08 -0.19 -0.00 -0.02 0.00 0.07 2 6 0.03 -0.03 0.20 0.17 -0.18 -0.04 0.03 -0.03 0.20 3 6 0.03 -0.01 0.23 0.08 0.14 -0.02 -0.01 0.02 -0.15 4 6 -0.01 0.01 -0.03 0.04 0.23 0.01 0.00 0.02 -0.03 5 6 -0.02 0.02 -0.17 0.02 0.09 0.02 0.01 0.00 0.06 6 6 0.00 -0.02 0.20 -0.16 -0.02 -0.00 -0.01 0.01 -0.10 7 6 -0.02 0.00 -0.07 -0.18 0.00 0.02 0.00 -0.01 0.08 8 6 -0.02 0.01 -0.15 -0.13 0.13 0.03 -0.01 0.01 -0.05 9 1 -0.06 0.04 -0.41 -0.30 0.24 0.07 -0.00 0.01 0.10 10 1 -0.03 0.01 -0.18 -0.22 -0.01 0.04 0.02 -0.02 0.30 11 1 0.03 -0.04 0.44 -0.17 -0.13 -0.03 -0.02 0.00 -0.10 12 1 -0.03 0.03 -0.41 0.18 -0.01 0.02 0.04 -0.02 0.28 13 1 -0.02 0.02 -0.16 0.05 0.22 0.03 0.02 0.00 0.16 14 8 0.01 -0.01 -0.09 0.39 -0.11 -0.03 0.01 -0.01 -0.07 15 7 0.00 -0.00 -0.01 -0.10 -0.04 0.03 -0.07 -0.15 -0.10 16 7 0.01 0.01 -0.01 -0.09 -0.05 -0.00 0.13 0.31 0.17 17 7 -0.01 -0.00 0.00 0.00 0.05 -0.02 -0.07 -0.16 -0.10 18 1 -0.07 -0.23 -0.19 -0.20 -0.22 0.03 -0.12 -0.36 -0.25 19 1 0.02 0.30 -0.13 -0.19 -0.24 0.02 0.06 0.48 -0.16 13 14 15 A A A Frequencies -- 581.6624 630.7896 637.0045 Red. masses -- 3.6165 7.0608 7.5594 Frc consts -- 0.7209 1.6553 1.8073 IR Inten -- 3.9044 6.7875 17.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.08 -0.14 -0.13 -0.01 -0.17 -0.15 -0.01 2 6 0.04 -0.01 0.23 -0.11 -0.01 -0.02 -0.16 -0.02 -0.03 3 6 -0.00 0.01 -0.14 -0.13 -0.10 0.01 -0.14 0.11 0.03 4 6 -0.01 0.00 -0.04 0.17 -0.25 -0.03 -0.16 0.08 0.03 5 6 -0.00 -0.00 0.06 0.23 0.11 -0.02 -0.17 -0.24 -0.01 6 6 -0.02 0.01 -0.09 0.13 0.11 0.00 0.15 -0.11 -0.01 7 6 0.01 -0.01 0.08 -0.19 0.29 0.03 0.16 -0.06 -0.03 8 6 -0.00 -0.01 -0.05 -0.22 -0.07 0.02 0.15 0.27 0.02 9 1 0.01 -0.02 0.10 -0.02 -0.19 -0.02 0.13 0.27 -0.00 10 1 0.04 -0.03 0.30 -0.18 0.30 0.01 -0.09 -0.18 -0.05 11 1 -0.02 0.01 -0.08 0.10 -0.24 -0.03 0.17 0.16 0.00 12 1 0.02 -0.02 0.29 0.03 0.25 -0.01 -0.19 -0.23 -0.04 13 1 -0.00 -0.02 0.16 0.16 -0.25 -0.05 0.08 0.20 -0.00 14 8 -0.03 -0.01 -0.07 0.07 0.08 0.01 0.13 0.13 0.01 15 7 0.02 0.08 0.05 -0.03 -0.01 0.06 -0.04 -0.02 0.08 16 7 -0.02 -0.19 -0.19 0.21 0.02 -0.14 0.26 0.04 -0.19 17 7 0.01 0.11 0.09 -0.03 -0.05 0.09 -0.04 -0.06 0.12 18 1 -0.09 -0.39 -0.29 -0.07 -0.14 -0.06 -0.06 -0.15 -0.08 19 1 0.00 0.54 -0.16 -0.21 -0.09 -0.04 -0.26 -0.10 -0.04 16 17 18 A A A Frequencies -- 701.0853 711.2428 768.1744 Red. masses -- 1.8510 5.9311 1.8051 Frc consts -- 0.5360 1.7677 0.6276 IR Inten -- 35.1163 12.8010 33.4213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.13 0.05 0.02 -0.03 -0.05 -0.05 2 6 0.00 0.00 -0.00 0.02 0.08 -0.10 -0.02 0.02 -0.01 3 6 0.00 0.01 -0.11 0.20 -0.02 -0.01 0.03 -0.01 0.16 4 6 0.01 0.00 0.09 0.07 0.16 0.03 0.00 0.03 -0.08 5 6 -0.01 0.02 -0.14 0.06 0.18 0.02 0.01 0.02 0.01 6 6 -0.01 -0.00 0.08 -0.21 0.02 0.05 -0.04 0.01 -0.11 7 6 -0.01 0.00 -0.15 0.05 -0.20 -0.01 0.01 -0.03 -0.00 8 6 0.01 -0.02 0.08 0.06 -0.20 0.01 0.00 -0.02 -0.11 9 1 0.04 -0.05 0.53 -0.11 -0.09 -0.17 0.01 -0.03 0.17 10 1 0.03 -0.02 0.16 0.29 -0.06 -0.27 0.11 -0.06 0.60 11 1 0.04 -0.04 0.59 -0.23 0.05 -0.17 0.01 -0.02 0.43 12 1 0.03 -0.01 0.13 0.25 0.06 -0.23 0.09 -0.03 0.50 13 1 0.04 -0.03 0.49 -0.13 0.08 -0.13 -0.00 0.01 0.04 14 8 -0.01 -0.00 -0.00 -0.09 0.03 0.03 -0.01 0.03 0.01 15 7 -0.01 -0.01 0.01 -0.15 -0.09 0.11 0.00 0.01 0.01 16 7 0.01 0.00 -0.01 0.21 0.04 -0.17 0.01 0.00 0.00 17 7 -0.00 -0.00 0.00 -0.04 -0.05 0.09 0.00 -0.01 0.00 18 1 -0.01 -0.02 -0.02 -0.01 -0.00 -0.11 -0.00 0.10 0.09 19 1 -0.01 0.03 -0.01 -0.31 0.12 -0.03 -0.03 -0.23 0.04 19 20 21 A A A Frequencies -- 814.4287 858.6062 925.8713 Red. masses -- 5.5971 1.2515 4.6918 Frc consts -- 2.1873 0.5436 2.3697 IR Inten -- 6.1456 0.3483 67.4289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.42 0.05 0.00 -0.00 0.00 0.28 -0.20 0.03 2 6 0.11 -0.12 -0.15 -0.00 0.00 -0.01 0.18 0.15 -0.10 3 6 0.00 -0.01 0.10 0.00 -0.00 0.01 0.07 0.02 0.01 4 6 -0.03 -0.04 -0.02 -0.01 0.01 -0.07 -0.01 -0.09 0.03 5 6 -0.04 -0.08 -0.00 -0.01 0.01 -0.08 -0.08 -0.09 0.01 6 6 0.07 -0.01 -0.06 -0.00 0.00 -0.02 0.01 0.02 -0.05 7 6 -0.06 0.11 0.00 0.01 -0.00 0.06 -0.04 0.06 -0.02 8 6 -0.04 0.10 -0.02 0.01 -0.01 0.08 -0.00 0.01 0.05 9 1 -0.02 0.09 0.02 -0.05 0.04 -0.53 -0.01 0.02 -0.29 10 1 -0.18 0.02 0.27 -0.04 0.03 -0.42 -0.05 0.03 0.20 11 1 0.09 -0.06 0.22 0.01 -0.01 0.11 0.04 0.05 0.30 12 1 -0.11 -0.04 0.19 0.05 -0.04 0.56 -0.19 -0.02 -0.02 13 1 -0.00 -0.03 -0.06 0.04 -0.03 0.43 -0.06 -0.09 -0.27 14 8 0.02 -0.23 0.01 0.00 0.00 0.00 -0.05 0.05 0.03 15 7 -0.12 -0.10 0.07 0.00 -0.00 -0.00 -0.15 -0.07 0.17 16 7 0.09 0.01 -0.09 -0.00 0.00 -0.00 -0.03 0.07 -0.07 17 7 -0.01 -0.02 0.04 -0.00 0.00 -0.00 -0.11 0.08 -0.07 18 1 0.21 0.40 -0.08 0.01 0.00 -0.00 0.28 -0.43 -0.21 19 1 -0.07 0.41 0.05 -0.01 -0.00 -0.00 -0.01 0.10 -0.13 22 23 24 A A A Frequencies -- 943.2882 991.2294 1001.9489 Red. masses -- 1.5537 1.3920 2.0413 Frc consts -- 0.8145 0.8058 1.2074 IR Inten -- 6.1284 0.1749 7.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.06 0.01 0.01 -0.03 -0.03 -0.03 0.17 2 6 0.04 0.02 0.02 0.00 -0.00 0.03 -0.00 0.02 -0.16 3 6 0.02 0.00 0.04 0.00 -0.00 0.00 0.01 -0.00 0.07 4 6 -0.01 -0.01 -0.07 -0.01 0.01 -0.09 0.00 -0.00 0.00 5 6 -0.02 -0.02 -0.03 0.00 -0.00 0.05 -0.01 0.00 -0.07 6 6 0.01 -0.00 0.09 0.00 -0.00 0.06 0.01 -0.00 0.09 7 6 -0.00 0.01 0.05 -0.01 0.01 -0.11 -0.00 0.00 -0.05 8 6 -0.01 0.01 -0.11 0.01 -0.01 0.07 -0.00 -0.00 -0.02 9 1 0.06 -0.04 0.58 -0.04 0.03 -0.41 -0.00 -0.00 0.07 10 1 -0.04 0.03 -0.28 0.05 -0.04 0.60 0.03 -0.02 0.28 11 1 -0.04 0.05 -0.52 -0.03 0.03 -0.34 -0.04 0.05 -0.50 12 1 -0.03 -0.02 0.13 -0.02 0.02 -0.25 0.02 -0.03 0.40 13 1 0.03 -0.05 0.44 0.05 -0.03 0.48 -0.00 0.00 -0.05 14 8 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.03 15 7 -0.05 -0.02 0.06 -0.01 -0.00 0.02 0.05 0.02 -0.09 16 7 0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.03 17 7 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 1 0.06 0.09 0.05 0.03 0.09 0.04 -0.08 -0.41 -0.20 19 1 0.03 -0.15 0.01 0.03 -0.08 0.01 -0.20 0.38 -0.05 25 26 27 A A A Frequencies -- 1011.1211 1015.5329 1020.8766 Red. masses -- 3.6354 1.6171 6.1189 Frc consts -- 2.1898 0.9826 3.7573 IR Inten -- 26.8437 1.4745 8.7686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 0.01 0.04 -0.01 0.09 -0.04 -0.01 -0.02 2 6 0.23 0.13 -0.00 -0.05 -0.02 -0.10 0.10 0.05 0.02 3 6 0.17 0.02 -0.01 -0.03 -0.01 0.05 0.04 0.01 -0.01 4 6 0.03 -0.11 -0.05 -0.02 0.04 -0.09 -0.16 0.33 0.05 5 6 -0.10 -0.13 0.06 0.03 0.02 0.10 -0.06 -0.07 -0.01 6 6 -0.05 0.03 -0.04 0.02 -0.00 -0.06 0.38 -0.02 -0.03 7 6 -0.04 0.09 0.03 0.01 -0.02 0.03 -0.03 0.07 0.00 8 6 0.01 0.04 0.00 -0.01 -0.02 -0.02 -0.22 -0.32 0.00 9 1 -0.10 0.12 0.04 0.03 -0.05 0.17 -0.18 -0.36 -0.04 10 1 -0.04 0.12 -0.11 -0.02 -0.01 -0.23 -0.03 0.05 0.03 11 1 -0.02 0.13 0.25 0.06 -0.05 0.35 0.39 0.01 -0.06 12 1 -0.24 -0.05 -0.30 -0.01 0.06 -0.54 -0.08 -0.04 0.06 13 1 0.04 -0.15 0.25 0.04 0.00 0.55 -0.15 0.36 -0.03 14 8 -0.07 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 -0.00 15 7 0.03 0.03 -0.11 0.02 0.00 -0.02 -0.01 0.00 -0.01 16 7 0.03 -0.04 0.04 -0.01 0.00 0.00 0.01 -0.01 0.00 17 7 0.06 -0.05 0.05 -0.01 0.01 -0.01 0.01 -0.01 0.01 18 1 -0.47 -0.07 0.09 0.08 -0.20 -0.13 -0.14 0.02 0.06 19 1 -0.35 -0.18 0.07 -0.03 0.25 -0.04 -0.09 -0.11 0.02 28 29 30 A A A Frequencies -- 1049.3857 1107.5389 1186.5396 Red. masses -- 2.0559 1.6068 1.1403 Frc consts -- 1.3339 1.1613 0.9459 IR Inten -- 0.7927 5.1579 3.8764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 2 6 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 3 6 -0.01 -0.01 0.00 -0.05 0.05 0.01 0.01 0.00 -0.00 4 6 0.05 0.08 0.00 0.10 -0.04 -0.01 -0.01 -0.01 0.00 5 6 -0.02 -0.17 -0.01 -0.05 -0.03 0.00 0.05 -0.04 -0.01 6 6 -0.13 0.01 0.01 0.00 0.09 0.01 0.01 0.07 0.00 7 6 -0.00 0.17 0.01 0.07 -0.08 -0.01 -0.04 -0.02 0.00 8 6 0.04 -0.08 -0.01 -0.11 -0.04 0.01 -0.00 -0.01 -0.00 9 1 0.33 -0.27 -0.05 -0.37 0.12 0.05 0.04 -0.03 -0.01 10 1 0.33 0.35 -0.00 0.28 0.01 -0.03 -0.35 -0.17 0.02 11 1 -0.15 -0.00 0.01 0.03 0.54 0.04 0.05 0.68 0.05 12 1 0.30 -0.39 -0.06 -0.25 0.10 0.03 0.45 -0.31 -0.06 13 1 0.39 0.26 -0.02 0.55 0.18 -0.04 -0.24 -0.12 0.01 14 8 0.01 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.00 15 7 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 16 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.07 0.01 -0.02 0.00 0.01 0.00 0.02 0.01 -0.00 19 1 0.05 0.04 -0.01 0.01 0.02 -0.00 0.03 0.01 -0.00 31 32 33 A A A Frequencies -- 1203.8276 1229.3283 1254.9923 Red. masses -- 1.1948 2.7458 1.1984 Frc consts -- 1.0202 2.4448 1.1120 IR Inten -- 47.8966 176.3317 2.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 -0.03 0.01 0.00 -0.00 -0.03 2 6 -0.05 -0.02 -0.00 -0.20 -0.07 -0.01 0.03 0.01 -0.06 3 6 0.06 0.00 -0.00 0.28 -0.03 -0.02 -0.04 0.00 0.02 4 6 -0.03 -0.02 0.00 0.07 0.02 -0.01 -0.01 -0.00 -0.00 5 6 0.02 -0.04 -0.00 -0.09 -0.04 0.00 0.01 0.01 -0.00 6 6 0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 7 6 0.05 0.03 -0.00 -0.08 0.05 0.01 0.01 -0.01 -0.00 8 6 -0.06 0.03 0.01 0.03 -0.02 -0.01 0.00 0.00 -0.00 9 1 -0.49 0.30 0.07 -0.15 0.11 0.02 0.04 -0.03 -0.02 10 1 0.50 0.26 -0.03 -0.40 -0.11 0.03 0.02 -0.00 0.00 11 1 0.00 -0.08 -0.01 0.02 0.07 0.00 -0.00 -0.01 0.00 12 1 0.23 -0.18 -0.04 -0.45 0.19 0.05 0.04 -0.01 -0.00 13 1 -0.42 -0.22 0.02 0.08 0.02 -0.00 0.02 0.01 0.01 14 8 0.00 0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 0.01 15 7 0.01 -0.00 0.01 0.03 0.00 0.03 -0.06 0.03 0.02 16 7 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 17 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.03 0.03 18 1 0.02 0.01 0.01 0.20 0.10 0.01 -0.59 -0.15 0.13 19 1 0.10 0.05 -0.02 0.52 0.24 -0.08 0.75 0.17 -0.06 34 35 36 A A A Frequencies -- 1327.4365 1333.2068 1355.3102 Red. masses -- 4.7145 5.0141 1.6322 Frc consts -- 4.8945 5.2509 1.7664 IR Inten -- 83.4127 7.8420 7.9243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.03 0.03 0.09 -0.00 -0.01 -0.04 -0.04 0.00 2 6 0.11 0.05 -0.02 -0.09 -0.04 0.01 0.02 0.01 0.00 3 6 -0.06 0.18 0.02 0.05 0.32 0.02 -0.01 0.04 0.00 4 6 -0.07 -0.05 0.00 -0.13 -0.08 0.01 0.11 0.03 -0.01 5 6 0.08 -0.04 -0.01 0.15 -0.13 -0.02 -0.04 0.01 0.00 6 6 0.00 0.07 0.00 0.01 0.16 0.01 -0.01 -0.10 -0.01 7 6 -0.06 -0.07 -0.00 -0.18 -0.11 0.01 0.05 0.00 -0.00 8 6 0.04 -0.04 -0.01 0.12 -0.11 -0.02 -0.11 0.04 0.01 9 1 0.24 -0.18 -0.03 0.16 -0.14 -0.02 0.46 -0.33 -0.06 10 1 0.29 0.10 -0.02 0.40 0.18 -0.02 0.19 0.07 -0.01 11 1 -0.00 -0.08 -0.01 -0.01 -0.15 -0.01 0.02 0.29 0.02 12 1 -0.14 0.10 0.02 -0.44 0.26 0.06 -0.20 0.11 0.03 13 1 -0.11 -0.07 0.01 -0.22 -0.13 0.01 -0.42 -0.25 0.02 14 8 0.01 -0.04 -0.00 0.04 -0.02 -0.01 0.01 -0.02 -0.00 15 7 0.26 -0.17 0.14 -0.16 0.11 -0.09 -0.05 0.05 -0.03 16 7 -0.04 0.05 -0.05 0.02 -0.03 0.03 0.01 -0.01 0.01 17 7 -0.11 0.11 -0.10 0.07 -0.07 0.06 0.02 -0.02 0.02 18 1 0.22 0.19 0.01 0.15 0.03 -0.01 0.35 0.18 0.02 19 1 0.57 0.21 -0.04 -0.19 -0.00 -0.02 0.14 0.17 -0.07 37 38 39 A A A Frequencies -- 1371.1158 1469.5009 1483.8664 Red. masses -- 1.5099 1.0960 2.1723 Frc consts -- 1.6724 1.3944 2.8182 IR Inten -- 51.7170 5.4698 17.5570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.01 0.05 -0.05 -0.02 -0.00 -0.01 -0.00 2 6 0.07 0.04 0.00 -0.02 -0.00 -0.00 0.04 0.01 -0.00 3 6 -0.03 -0.04 -0.00 -0.00 0.01 0.00 -0.02 -0.16 -0.01 4 6 -0.06 -0.02 0.00 0.01 0.00 -0.00 -0.08 0.07 0.01 5 6 0.00 0.02 0.00 0.00 -0.01 -0.00 0.14 -0.01 -0.01 6 6 0.01 0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.12 -0.01 7 6 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.15 0.00 0.01 8 6 0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.08 0.06 -0.00 9 1 -0.22 0.16 0.04 -0.00 -0.00 0.00 -0.07 0.18 0.02 10 1 -0.09 -0.05 0.00 -0.04 -0.02 0.00 0.38 0.28 -0.01 11 1 -0.00 -0.17 -0.01 -0.01 -0.01 0.00 0.05 0.64 0.04 12 1 0.21 -0.12 -0.03 -0.03 0.01 0.00 -0.30 0.30 0.05 13 1 0.27 0.15 -0.01 -0.04 -0.02 0.00 0.08 0.16 0.00 14 8 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 15 7 -0.07 0.06 -0.04 0.03 -0.03 0.01 -0.00 0.00 0.00 16 7 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 7 0.03 -0.03 0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 18 1 0.61 0.35 0.08 -0.33 0.35 0.56 0.01 0.04 0.04 19 1 0.23 0.33 -0.16 -0.36 0.49 -0.28 -0.00 0.04 -0.03 40 41 42 A A A Frequencies -- 1527.9219 1617.9104 1636.8336 Red. masses -- 2.1026 5.1462 5.2400 Frc consts -- 2.8921 7.9368 8.2716 IR Inten -- 0.2279 10.5763 22.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 2 6 -0.04 -0.00 0.00 0.04 -0.03 -0.01 0.04 -0.04 -0.01 3 6 0.13 0.01 -0.01 -0.02 -0.27 -0.02 -0.18 0.05 0.02 4 6 -0.08 -0.10 -0.00 0.14 0.16 0.00 0.28 0.04 -0.02 5 6 -0.10 0.12 0.02 0.00 -0.18 -0.01 -0.27 0.10 0.03 6 6 0.09 -0.02 -0.01 0.05 0.35 0.02 0.14 -0.04 -0.01 7 6 -0.10 -0.09 0.00 -0.10 -0.21 -0.01 -0.26 -0.03 0.02 8 6 -0.07 0.09 0.01 -0.08 0.19 0.02 0.28 -0.11 -0.03 9 1 0.43 -0.22 -0.06 0.34 -0.08 -0.04 -0.33 0.28 0.05 10 1 0.43 0.17 -0.03 0.29 -0.04 -0.03 0.24 0.23 -0.00 11 1 0.12 0.03 -0.01 -0.01 -0.54 -0.04 0.16 0.02 -0.01 12 1 0.42 -0.22 -0.05 -0.18 -0.09 0.01 0.27 -0.27 -0.04 13 1 0.41 0.14 -0.03 -0.28 -0.05 0.02 -0.28 -0.26 0.01 14 8 0.00 -0.00 -0.00 -0.03 0.04 0.01 -0.01 0.02 0.00 15 7 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 -0.08 0.02 0.06 -0.01 0.03 0.04 0.04 0.01 -0.01 19 1 -0.06 0.03 -0.02 -0.01 0.03 -0.02 0.03 0.01 0.00 43 44 45 A A A Frequencies -- 1750.5693 2221.7186 2990.7784 Red. masses -- 11.7056 13.6791 1.0716 Frc consts -- 21.1350 39.7820 5.6472 IR Inten -- 126.8213 588.2159 36.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 -0.02 0.02 -0.02 0.01 -0.04 -0.06 2 6 -0.32 0.70 0.07 0.01 -0.03 -0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.11 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 4 6 0.05 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.05 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.07 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 10 1 0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.12 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.22 -0.46 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.00 15 7 0.01 0.00 -0.00 -0.12 0.09 -0.07 0.00 -0.00 -0.00 16 7 0.02 -0.01 0.01 0.50 -0.44 0.39 -0.00 0.00 -0.00 17 7 -0.01 0.01 -0.01 -0.38 0.33 -0.30 0.00 -0.00 0.00 18 1 -0.15 -0.17 -0.09 -0.05 0.04 -0.04 -0.06 0.10 -0.13 19 1 -0.06 -0.16 0.07 0.13 -0.01 0.04 -0.06 0.41 0.89 46 47 48 A A A Frequencies -- 3103.6243 3165.9156 3175.7738 Red. masses -- 1.0892 1.0861 1.0887 Frc consts -- 6.1818 6.4136 6.4691 IR Inten -- 10.0194 0.0976 5.7800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 5 6 0.00 -0.00 -0.00 0.02 0.03 0.00 -0.03 -0.05 -0.00 6 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.02 -0.04 -0.00 0.02 -0.05 -0.01 8 6 0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.03 0.00 9 1 -0.02 -0.04 0.00 -0.11 -0.17 -0.00 -0.21 -0.33 -0.01 10 1 -0.00 0.01 0.00 -0.22 0.45 0.05 -0.27 0.56 0.07 11 1 -0.00 0.00 0.00 0.67 -0.04 -0.06 -0.09 0.00 0.01 12 1 -0.00 0.00 -0.00 -0.27 -0.40 -0.01 0.35 0.53 0.01 13 1 0.00 0.00 -0.00 -0.05 0.11 0.01 0.08 -0.17 -0.02 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.34 0.65 -0.65 0.00 -0.01 0.01 0.01 -0.02 0.01 19 1 0.01 -0.08 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 3184.3851 3193.1447 3199.3718 Red. masses -- 1.0922 1.0946 1.0938 Frc consts -- 6.5252 6.5759 6.5967 IR Inten -- 14.7790 7.4133 5.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.04 -0.07 -0.01 5 6 -0.02 -0.04 -0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 6 6 -0.06 0.00 0.01 0.03 0.00 -0.00 -0.01 0.00 0.00 7 6 -0.00 0.01 0.00 0.02 -0.05 -0.01 -0.00 0.01 0.00 8 6 -0.02 -0.04 -0.00 -0.04 -0.05 -0.00 0.00 0.01 0.00 9 1 0.29 0.45 0.01 0.39 0.59 0.01 -0.05 -0.07 -0.00 10 1 0.05 -0.11 -0.01 -0.25 0.51 0.06 0.05 -0.11 -0.01 11 1 0.63 -0.04 -0.06 -0.32 0.02 0.03 0.15 -0.01 -0.01 12 1 0.26 0.39 0.01 -0.05 -0.08 -0.00 0.20 0.29 0.00 13 1 0.11 -0.23 -0.03 -0.10 0.21 0.02 -0.41 0.81 0.10 14 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 161.05891 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 595.358054 3929.241143 4394.390962 X 0.999991 0.003776 -0.002145 Y -0.003761 0.999967 0.007246 Z 0.002172 -0.007238 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14548 0.02204 0.01971 Rotational constants (GHZ): 3.03135 0.45931 0.41069 Zero-point vibrational energy 370638.7 (Joules/Mol) 88.58478 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.64 60.67 115.31 218.28 232.98 (Kelvin) 311.41 460.00 484.76 587.82 610.31 668.89 816.86 836.88 907.57 916.51 1008.71 1023.32 1105.23 1171.78 1235.34 1332.12 1357.18 1426.16 1441.58 1454.78 1461.13 1468.81 1509.83 1593.50 1707.17 1732.04 1768.73 1805.65 1909.89 1918.19 1949.99 1972.73 2114.28 2134.95 2198.34 2327.81 2355.04 2518.68 3196.56 4303.06 4465.42 4555.05 4569.23 4581.62 4594.22 4603.18 Zero-point correction= 0.141169 (Hartree/Particle) Thermal correction to Energy= 0.151425 Thermal correction to Enthalpy= 0.152369 Thermal correction to Gibbs Free Energy= 0.103626 Sum of electronic and zero-point Energies= -548.494812 Sum of electronic and thermal Energies= -548.484556 Sum of electronic and thermal Enthalpies= -548.483612 Sum of electronic and thermal Free Energies= -548.532355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.020 37.542 102.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.139 Rotational 0.889 2.981 30.709 Vibrational 93.243 31.580 30.740 Vibration 1 0.594 1.981 5.326 Vibration 2 0.595 1.980 5.155 Vibration 3 0.600 1.963 3.887 Vibration 4 0.619 1.901 2.651 Vibration 5 0.622 1.889 2.527 Vibration 6 0.645 1.816 1.989 Vibration 7 0.706 1.636 1.312 Vibration 8 0.718 1.602 1.227 Vibration 9 0.773 1.452 0.932 Vibration 10 0.786 1.418 0.878 Vibration 11 0.822 1.328 0.752 Vibration 12 0.924 1.101 0.509 Vibration 13 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.216445D-47 -47.664651 -109.751916 Total V=0 0.185543D+18 17.268445 39.762065 Vib (Bot) 0.234736D-61 -61.629421 -141.906986 Vib (Bot) 1 0.535082D+01 0.728420 1.677250 Vib (Bot) 2 0.490596D+01 0.690724 1.590451 Vib (Bot) 3 0.256951D+01 0.409851 0.943717 Vib (Bot) 4 0.133587D+01 0.125763 0.289580 Vib (Bot) 5 0.124771D+01 0.096114 0.221310 Vib (Bot) 6 0.915246D+00 -0.038462 -0.088563 Vib (Bot) 7 0.588073D+00 -0.230569 -0.530905 Vib (Bot) 8 0.552184D+00 -0.257917 -0.593875 Vib (Bot) 9 0.433515D+00 -0.362996 -0.835829 Vib (Bot) 10 0.412611D+00 -0.384459 -0.885249 Vib (Bot) 11 0.364374D+00 -0.438453 -1.009576 Vib (Bot) 12 0.271685D+00 -0.565934 -1.303112 Vib (Bot) 13 0.261540D+00 -0.582462 -1.341168 Vib (V=0) 0.201222D+04 3.303676 7.606995 Vib (V=0) 1 0.587413D+01 0.768944 1.770558 Vib (V=0) 2 0.543138D+01 0.734910 1.692192 Vib (V=0) 3 0.311771D+01 0.493836 1.137098 Vib (V=0) 4 0.192637D+01 0.284740 0.655639 Vib (V=0) 5 0.184416D+01 0.265800 0.612027 Vib (V=0) 6 0.154292D+01 0.188342 0.433674 Vib (V=0) 7 0.127190D+01 0.104453 0.240512 Vib (V=0) 8 0.124492D+01 0.095142 0.219072 Vib (V=0) 9 0.116177D+01 0.065119 0.149942 Vib (V=0) 10 0.114827D+01 0.060042 0.138252 Vib (V=0) 11 0.111868D+01 0.048707 0.112152 Vib (V=0) 12 0.106905D+01 0.028996 0.066766 Vib (V=0) 13 0.106427D+01 0.027053 0.062291 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803399D+08 7.904931 18.201776 Rotational 0.114773D+07 6.059838 13.953294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010839 0.000004144 -0.000006106 2 6 0.000011442 0.000001066 0.000000123 3 6 -0.000007670 -0.000006102 0.000001333 4 6 0.000004623 0.000003371 0.000005373 5 6 -0.000002119 0.000002054 -0.000000210 6 6 -0.000000199 -0.000002657 -0.000001442 7 6 0.000000140 -0.000000848 0.000002138 8 6 0.000003443 0.000004272 -0.000001845 9 1 -0.000000123 -0.000001063 0.000001950 10 1 0.000000680 -0.000000815 0.000000800 11 1 0.000000048 0.000000725 -0.000000012 12 1 0.000000103 0.000000048 0.000000151 13 1 0.000000065 0.000000755 -0.000001230 14 8 -0.000002548 -0.000000647 -0.000003008 15 7 0.000010928 -0.000001602 -0.000007882 16 7 -0.000034923 -0.000003867 0.000019286 17 7 0.000021542 0.000004806 -0.000010998 18 1 0.000003772 -0.000001081 -0.000000181 19 1 0.000001635 -0.000002558 0.000001760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034923 RMS 0.000007221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020985 RMS 0.000004028 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 --- 0.00220 0.00315 0.00663 0.01459 0.01700 Eigenvalues --- 0.01750 0.02160 0.02339 0.02499 0.02694 Eigenvalues --- 0.02809 0.02821 0.03426 0.05716 0.05871 Eigenvalues --- 0.08509 0.09676 0.10929 0.11388 0.11848 Eigenvalues --- 0.12427 0.12707 0.12842 0.14704 0.16704 Eigenvalues --- 0.18376 0.18798 0.19432 0.19664 0.20296 Eigenvalues --- 0.23198 0.26396 0.28824 0.30709 0.31759 Eigenvalues --- 0.33711 0.34132 0.35533 0.35582 0.35796 Eigenvalues --- 0.36307 0.36477 0.36672 0.41158 0.41603 Eigenvalues --- 0.45505 0.45964 0.50439 0.67009 0.82440 Eigenvalues --- 1.20081 Angle between quadratic step and forces= 68.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013905 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90115 0.00000 0.00000 0.00002 0.00002 2.90117 R2 2.75453 0.00000 0.00000 -0.00001 -0.00001 2.75452 R3 2.05894 0.00000 0.00000 -0.00000 -0.00000 2.05894 R4 2.07586 0.00000 0.00000 0.00001 0.00001 2.07587 R5 2.82416 0.00000 0.00000 -0.00001 -0.00001 2.82415 R6 2.28927 0.00000 0.00000 0.00001 0.00001 2.28928 R7 2.64497 0.00000 0.00000 0.00001 0.00001 2.64498 R8 2.64385 0.00000 0.00000 0.00001 0.00001 2.64386 R9 2.61950 -0.00000 0.00000 -0.00001 -0.00001 2.61949 R10 2.04528 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R11 2.63332 -0.00000 0.00000 0.00000 0.00000 2.63332 R12 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R13 2.62826 -0.00000 0.00000 -0.00001 -0.00001 2.62825 R14 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R15 2.62634 0.00000 0.00000 0.00000 0.00000 2.62634 R16 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R17 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 R18 2.33195 0.00001 0.00000 0.00002 0.00002 2.33197 R19 2.13270 -0.00002 0.00000 -0.00002 -0.00002 2.13268 A1 1.99217 0.00000 0.00000 0.00001 0.00001 1.99218 A2 1.91856 -0.00000 0.00000 0.00003 0.00003 1.91859 A3 1.89130 -0.00000 0.00000 -0.00006 -0.00006 1.89123 A4 1.84471 0.00000 0.00000 0.00003 0.00003 1.84474 A5 1.94523 0.00000 0.00000 0.00001 0.00001 1.94524 A6 1.86774 -0.00000 0.00000 -0.00001 -0.00001 1.86773 A7 2.06340 0.00001 0.00000 0.00005 0.00005 2.06345 A8 2.09349 -0.00001 0.00000 -0.00005 -0.00005 2.09344 A9 2.12609 -0.00000 0.00000 -0.00001 -0.00001 2.12609 A10 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 A11 2.14334 0.00000 0.00000 -0.00000 -0.00000 2.14334 A12 2.07937 -0.00000 0.00000 -0.00001 -0.00001 2.07936 A13 2.10189 0.00000 0.00000 0.00001 0.00001 2.10190 A14 2.06693 -0.00000 0.00000 -0.00001 -0.00001 2.06692 A15 2.11436 0.00000 0.00000 0.00000 0.00000 2.11437 A16 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A17 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A18 2.09503 -0.00000 0.00000 -0.00000 -0.00000 2.09503 A19 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A20 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A21 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A22 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A23 2.09672 -0.00000 0.00000 -0.00001 -0.00001 2.09672 A24 2.09185 0.00000 0.00000 0.00000 0.00000 2.09185 A25 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A26 2.10809 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A27 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07439 A28 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04331 A29 3.28264 0.00000 0.00000 0.00002 0.00002 3.28267 A30 3.09881 0.00002 0.00000 0.00023 0.00023 3.09904 D1 -2.97509 -0.00000 0.00000 0.00016 0.00016 -2.97493 D2 0.18771 0.00000 0.00000 0.00020 0.00020 0.18791 D3 -0.90615 0.00000 0.00000 0.00022 0.00022 -0.90593 D4 2.25665 0.00000 0.00000 0.00027 0.00027 2.25691 D5 1.12946 -0.00000 0.00000 0.00019 0.00019 1.12966 D6 -1.99093 -0.00000 0.00000 0.00024 0.00024 -1.99069 D7 -1.08318 0.00000 0.00000 0.00000 0.00000 -1.08317 D8 3.08952 0.00000 0.00000 -0.00006 -0.00006 3.08946 D9 1.06649 -0.00000 0.00000 -0.00007 -0.00007 1.06642 D10 -3.13349 -0.00000 0.00000 0.00007 0.00007 -3.13343 D11 0.00458 0.00000 0.00000 0.00012 0.00012 0.00470 D12 -0.01352 -0.00000 0.00000 0.00002 0.00002 -0.01350 D13 3.12455 0.00000 0.00000 0.00007 0.00007 3.12462 D14 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D15 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00159 D16 0.00236 -0.00000 0.00000 -0.00005 -0.00005 0.00232 D17 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D18 -3.13805 0.00000 0.00000 0.00001 0.00001 -3.13804 D19 0.00186 -0.00000 0.00000 -0.00003 -0.00003 0.00183 D20 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D21 3.13989 0.00000 0.00000 0.00002 0.00002 3.13991 D22 -0.00266 0.00000 0.00000 0.00001 0.00001 -0.00266 D23 3.13965 0.00000 0.00000 0.00003 0.00003 3.13968 D24 3.13953 -0.00000 0.00000 -0.00001 -0.00001 3.13951 D25 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00134 D26 0.00060 0.00000 0.00000 0.00003 0.00003 0.00062 D27 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 3.14147 0.00000 0.00000 0.00001 0.00001 3.14147 D29 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D30 0.00175 -0.00000 0.00000 -0.00002 -0.00002 0.00173 D31 -3.14098 -0.00000 0.00000 -0.00002 -0.00002 -3.14100 D32 -3.13986 0.00000 0.00000 0.00001 0.00001 -3.13985 D33 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D34 -0.00204 -0.00000 0.00000 -0.00002 -0.00002 -0.00207 D35 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D36 3.14068 -0.00000 0.00000 -0.00002 -0.00002 3.14066 D37 0.00075 0.00000 0.00000 0.00001 0.00001 0.00077 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.320629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,15) 1.4576 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0985 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4945 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3991 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3862 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3898 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R18 R(15,16) 1.234 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1286 -DE/DX = 0.0 ! ! A1 A(2,1,15) 114.1432 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.9255 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.3633 -DE/DX = 0.0 ! ! A4 A(15,1,18) 105.6943 -DE/DX = 0.0 ! ! A5 A(15,1,19) 111.4533 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.0136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2241 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.9481 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.8162 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0561 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8043 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1394 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4294 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4264 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.1441 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0386 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9249 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0365 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0184 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0322 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9494 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0124 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1334 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8542 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.3616 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7849 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.8535 -DE/DX = 0.0 ! ! A28 A(1,15,16) 117.0734 -DE/DX = 0.0 ! ! A29 L(15,16,17,3,-1) 188.0817 -DE/DX = 0.0 ! ! A30 L(15,16,17,3,-2) 177.5486 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -170.4599 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 10.7549 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -51.9185 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 129.2962 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 64.7136 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -114.0717 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -62.0615 -DE/DX = 0.0 ! ! D8 D(18,1,15,16) 177.0164 -DE/DX = 0.0 ! ! D9 D(19,1,15,16) 61.1055 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.536 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 0.2625 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -0.7747 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 179.0238 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 179.9415 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -0.0919 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.1354 -DE/DX = 0.0 ! ! D17 D(8,3,4,13) -179.898 -DE/DX = 0.0 ! ! D18 D(2,3,8,7) -179.7968 -DE/DX = 0.0 ! ! D19 D(2,3,8,9) 0.1063 -DE/DX = 0.0 ! ! D20 D(4,3,8,7) -0.0004 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 179.9027 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.1527 -DE/DX = 0.0 ! ! D23 D(3,4,5,12) 179.8886 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 179.8816 -DE/DX = 0.0 ! ! D25 D(13,4,5,12) -0.0771 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.0342 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.9646 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) 179.9928 -DE/DX = 0.0 ! ! D29 D(12,5,6,11) -0.0059 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 0.1004 -DE/DX = 0.0 ! ! D31 D(5,6,7,10) -179.9647 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) -179.9009 -DE/DX = 0.0 ! ! D33 D(11,6,7,10) 0.034 -DE/DX = 0.0 ! ! D34 D(6,7,8,3) -0.1169 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) 179.9781 -DE/DX = 0.0 ! ! D36 D(10,7,8,3) 179.9479 -DE/DX = 0.0 ! ! D37 D(10,7,8,9) 0.043 -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 0.208012D+01 0.528714D+01 0.176360D+02 x 0.207633D+01 0.527751D+01 0.176039D+02 y 0.918978D-01 0.233581D+00 0.779142D+00 z 0.854520D-01 0.217197D+00 0.724492D+00 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 0.120396D+03 0.178409D+02 0.198507D+02 aniso 0.862838D+02 0.127859D+02 0.142263D+02 xx 0.162573D+03 0.240908D+02 0.268047D+02 yx 0.188102D+02 0.278739D+01 0.310139D+01 yy 0.775749D+02 0.114954D+02 0.127904D+02 zx 0.177410D+02 0.262895D+01 0.292510D+01 zy 0.256647D+01 0.380311D+00 0.423153D+00 zz 0.121041D+03 0.179364D+02 0.199570D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.35874090 -0.28222454 -0.11602748 6 -3.24804095 -0.33503711 0.14058341 6 -4.35781734 -0.37253204 2.73728466 6 -6.99225143 -0.43953709 2.96340592 6 -8.12037846 -0.47893872 5.32720706 6 -6.63133019 -0.45800517 7.49899688 6 -4.01161271 -0.39619423 7.29652069 6 -2.87779185 -0.35129450 4.92795312 1 -0.83614752 -0.30276952 4.81165373 1 -2.85075776 -0.38092042 8.98232828 1 -7.51334645 -0.48990458 9.34662376 1 -10.16089868 -0.52730270 5.48426758 1 -8.11594860 -0.45854181 1.25457602 8 -4.56109816 -0.38738013 -1.73395647 7 0.53642407 0.16793851 -2.68185549 7 -0.03367859 -1.41386658 -4.29767164 7 -0.35584015 -2.71160826 -5.95913959 1 0.41889315 1.24759100 1.02158675 1 0.39856076 -2.05583322 0.65207588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.208012D+01 0.528714D+01 0.176360D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.208012D+01 0.528714D+01 0.176360D+02 Dipole polarizability, Alpha (dipole orientation). 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ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 1 hours 5 minutes 22.3 seconds. Elapsed time: 0 days 1 hours 5 minutes 32.7 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 17:15:58 2025.