Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/587398/Gau-4344.inp" -scrdir="/scratch/webmo-13362/587398/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4345. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----------------------------- C8H4O2N(-1) phthalamide anion ----------------------------- Symbolic Z-matrix: Charge = -1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 N 8 B9 5 A8 6 D7 0 C 4 B10 5 A9 6 D8 0 O 11 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.40102 B2 1.40082 B3 1.38734 B4 1.39785 B5 1.40082 B6 1.08565 B7 1.49546 B8 1.21257 B9 1.40341 B10 1.49546 B11 1.21257 B12 1.08565 B13 1.08634 B14 1.08634 A1 121.07845 A2 117.43023 A3 121.49132 A4 121.07845 A5 121.6943 A6 129.98209 A7 129.31436 A8 104.68998 A9 108.52659 A10 129.31436 A11 120.87547 A12 119.34836 A13 119.34836 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.401 estimate D2E/DX2 ! ! R2 R(1,6) 1.4008 estimate D2E/DX2 ! ! R3 R(1,15) 1.0863 estimate D2E/DX2 ! ! R4 R(2,3) 1.4008 estimate D2E/DX2 ! ! R5 R(2,14) 1.0863 estimate D2E/DX2 ! ! R6 R(3,4) 1.3873 estimate D2E/DX2 ! ! R7 R(3,13) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3979 estimate D2E/DX2 ! ! R9 R(4,11) 1.4955 estimate D2E/DX2 ! ! R10 R(5,6) 1.3873 estimate D2E/DX2 ! ! R11 R(5,8) 1.4955 estimate D2E/DX2 ! ! R12 R(6,7) 1.0857 estimate D2E/DX2 ! ! R13 R(8,9) 1.2126 estimate D2E/DX2 ! ! R14 R(8,10) 1.4034 estimate D2E/DX2 ! ! R15 R(10,11) 1.4034 estimate D2E/DX2 ! ! R16 R(11,12) 1.2126 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.0785 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.3484 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.5732 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0785 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.3484 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.5732 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.4302 estimate D2E/DX2 ! ! A8 A(2,3,13) 121.6943 estimate D2E/DX2 ! ! A9 A(4,3,13) 120.8755 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4913 estimate D2E/DX2 ! ! A11 A(3,4,11) 129.9821 estimate D2E/DX2 ! ! A12 A(5,4,11) 108.5266 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4913 estimate D2E/DX2 ! ! A14 A(4,5,8) 108.5266 estimate D2E/DX2 ! ! A15 A(6,5,8) 129.9821 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.4302 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.6943 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.8755 estimate D2E/DX2 ! ! A19 A(5,8,9) 129.3144 estimate D2E/DX2 ! ! A20 A(5,8,10) 104.69 estimate D2E/DX2 ! ! A21 A(9,8,10) 125.9957 estimate D2E/DX2 ! ! A22 A(8,10,11) 113.5669 estimate D2E/DX2 ! ! A23 A(4,11,10) 104.69 estimate D2E/DX2 ! ! A24 A(4,11,12) 129.3144 estimate D2E/DX2 ! ! A25 A(10,11,12) 125.9957 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) 180.0 estimate D2E/DX2 ! ! D33 D(5,8,10,11) 0.0 estimate D2E/DX2 ! ! D34 D(9,8,10,11) 180.0 estimate D2E/DX2 ! ! D35 D(8,10,11,4) 0.0 estimate D2E/DX2 ! ! D36 D(8,10,11,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 87 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.401020 3 6 0 1.199748 0.000000 2.124139 4 6 0 2.382758 0.000000 1.399436 5 6 0 2.382758 0.000000 0.001584 6 6 0 1.199748 0.000000 -0.723119 7 1 0 1.211417 0.000000 -1.808708 8 6 0 3.800713 0.000000 -0.473589 9 8 0 4.231064 0.000000 -1.607225 10 7 0 4.569507 0.000000 0.700510 11 6 0 3.800713 0.000000 1.874609 12 8 0 4.231064 0.000000 3.008245 13 1 0 1.211417 0.000000 3.209728 14 1 0 -0.946918 0.000000 1.933457 15 1 0 -0.946918 0.000000 -0.532437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401020 0.000000 3 C 2.439541 1.400820 0.000000 4 C 2.763324 2.382759 1.387338 0.000000 5 C 2.382759 2.763324 2.429970 1.397852 0.000000 6 C 1.400820 2.439541 2.847258 2.429970 1.387338 7 H 2.176914 3.430727 3.932864 3.415293 2.156200 8 C 3.830105 4.237874 3.676032 2.349217 1.495455 9 O 4.526044 5.191478 4.807489 3.529341 2.450408 10 N 4.622890 4.622890 3.658141 2.295728 2.295728 11 C 4.237874 3.830105 2.612907 1.495455 2.349217 12 O 5.191478 4.526044 3.157613 2.450408 3.529341 13 H 3.430727 2.176914 1.085652 2.156200 3.415293 14 H 2.152884 1.086344 2.155118 3.372228 3.849529 15 H 1.086344 2.152884 3.415490 3.849529 3.372228 6 7 8 9 10 6 C 0.000000 7 H 1.085652 0.000000 8 C 2.612907 2.913245 0.000000 9 O 3.157613 3.026361 1.212573 0.000000 10 N 3.658141 4.192009 1.403408 2.332420 0.000000 11 C 3.676032 4.502364 2.348198 3.508329 1.403408 12 O 4.807489 5.685183 3.508329 4.615470 2.332420 13 H 3.932864 5.018436 4.502364 5.685183 4.192009 14 H 3.415490 4.319978 5.322957 6.272793 5.652531 15 H 2.155118 2.507444 4.747996 5.288352 5.652531 11 12 13 14 15 11 C 0.000000 12 O 1.212573 0.000000 13 H 2.913245 3.026361 0.000000 14 H 4.747996 5.288352 2.507444 0.000000 15 H 5.322957 6.272793 4.319978 2.465894 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.700510 -2.517483 2 6 0 -0.000000 -0.700510 -2.517483 3 6 0 0.000000 -1.423629 -1.317735 4 6 0 0.000000 -0.698926 -0.134725 5 6 0 0.000000 0.698926 -0.134725 6 6 0 0.000000 1.423629 -1.317735 7 1 0 -0.000000 2.509218 -1.306066 8 6 0 -0.000000 1.174099 1.283230 9 8 0 -0.000000 2.307735 1.713581 10 7 0 0.000000 0.000000 2.052024 11 6 0 -0.000000 -1.174099 1.283230 12 8 0 -0.000000 -2.307735 1.713581 13 1 0 -0.000000 -2.509218 -1.306066 14 1 0 0.000000 -1.232947 -3.464401 15 1 0 0.000000 1.232947 -3.464401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7346239 1.2217512 0.7168504 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 539.6577932237 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.04D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -512.511333836 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.94378 -18.94378 -14.09746 -10.09691 -10.09690 Alpha occ. eigenvalues -- -10.06913 -10.06860 -10.06093 -10.06093 -10.04535 Alpha occ. eigenvalues -- -10.04481 -0.85869 -0.84958 -0.73540 -0.69067 Alpha occ. eigenvalues -- -0.61809 -0.59601 -0.48835 -0.47514 -0.40786 Alpha occ. eigenvalues -- -0.40402 -0.32720 -0.31802 -0.31368 -0.30209 Alpha occ. eigenvalues -- -0.26810 -0.26511 -0.24422 -0.22701 -0.21504 Alpha occ. eigenvalues -- -0.21248 -0.20047 -0.12187 -0.11429 -0.10935 Alpha occ. eigenvalues -- -0.06142 -0.04905 -0.04385 Alpha virt. eigenvalues -- 0.09554 0.12436 0.19808 0.21536 0.26266 Alpha virt. eigenvalues -- 0.29004 0.29031 0.29624 0.33375 0.39338 Alpha virt. eigenvalues -- 0.39718 0.40422 0.43412 0.45656 0.49172 Alpha virt. eigenvalues -- 0.49735 0.52560 0.55942 0.61446 0.64631 Alpha virt. eigenvalues -- 0.66635 0.68065 0.69542 0.70033 0.71055 Alpha virt. eigenvalues -- 0.72044 0.72893 0.73134 0.73727 0.74495 Alpha virt. eigenvalues -- 0.77441 0.78055 0.80946 0.84743 0.84862 Alpha virt. eigenvalues -- 0.85832 0.86965 0.91999 0.93864 0.95050 Alpha virt. eigenvalues -- 0.95310 0.95574 0.97500 1.01069 1.02929 Alpha virt. eigenvalues -- 1.04173 1.04709 1.07821 1.08654 1.13369 Alpha virt. eigenvalues -- 1.14347 1.18285 1.18480 1.18857 1.22085 Alpha virt. eigenvalues -- 1.26544 1.27631 1.29080 1.33515 1.36084 Alpha virt. eigenvalues -- 1.38179 1.42694 1.49501 1.49746 1.50795 Alpha virt. eigenvalues -- 1.54535 1.56449 1.58342 1.59328 1.59810 Alpha virt. eigenvalues -- 1.62303 1.65130 1.66130 1.70085 1.82759 Alpha virt. eigenvalues -- 1.89243 1.92094 1.92186 1.92871 1.93450 Alpha virt. eigenvalues -- 1.96173 1.98288 1.98525 2.02922 2.04193 Alpha virt. eigenvalues -- 2.04726 2.07518 2.12554 2.14087 2.14918 Alpha virt. eigenvalues -- 2.17723 2.21081 2.25852 2.28371 2.28818 Alpha virt. eigenvalues -- 2.30584 2.32281 2.39976 2.41024 2.42543 Alpha virt. eigenvalues -- 2.44183 2.44815 2.55076 2.55813 2.69176 Alpha virt. eigenvalues -- 2.70012 2.70480 2.73429 2.75225 2.79185 Alpha virt. eigenvalues -- 2.84889 2.87099 2.89513 2.89619 2.89926 Alpha virt. eigenvalues -- 2.96776 3.01110 3.11343 3.15954 3.22102 Alpha virt. eigenvalues -- 3.27249 3.31051 3.43313 3.61474 4.14877 Alpha virt. eigenvalues -- 4.16402 4.21247 4.26383 4.27738 4.42074 Alpha virt. eigenvalues -- 4.48053 4.54552 4.80524 4.81009 5.03726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943938 0.550665 -0.028967 -0.038294 -0.008768 0.463560 2 C 0.550665 4.943938 0.463560 -0.008768 -0.038294 -0.028967 3 C -0.028967 0.463560 5.161649 0.445046 -0.062458 -0.044105 4 C -0.038294 -0.008768 0.445046 5.230609 0.440825 -0.062458 5 C -0.008768 -0.038294 -0.062458 0.440825 5.230609 0.445046 6 C 0.463560 -0.028967 -0.044105 -0.062458 0.445046 5.161649 7 H -0.054805 0.004182 0.000584 0.005957 -0.038124 0.344597 8 C 0.005977 -0.000301 0.009000 -0.008129 0.211002 -0.060296 9 O 0.000208 -0.000007 -0.000055 0.003207 -0.094051 0.004028 10 N -0.000273 -0.000273 0.010868 -0.137909 -0.137909 0.010868 11 C -0.000301 0.005977 -0.060296 0.211002 -0.008129 0.009000 12 O -0.000007 0.000208 0.004028 -0.094051 0.003207 -0.000055 13 H 0.004182 -0.054805 0.344597 -0.038124 0.005957 0.000584 14 H -0.046777 0.347631 -0.045911 0.002687 0.001098 0.004881 15 H 0.347631 -0.046777 0.004881 0.001098 0.002687 -0.045911 7 8 9 10 11 12 1 C -0.054805 0.005977 0.000208 -0.000273 -0.000301 -0.000007 2 C 0.004182 -0.000301 -0.000007 -0.000273 0.005977 0.000208 3 C 0.000584 0.009000 -0.000055 0.010868 -0.060296 0.004028 4 C 0.005957 -0.008129 0.003207 -0.137909 0.211002 -0.094051 5 C -0.038124 0.211002 -0.094051 -0.137909 -0.008129 0.003207 6 C 0.344597 -0.060296 0.004028 0.010868 0.009000 -0.000055 7 H 0.628168 -0.004024 0.006270 0.000375 -0.000208 0.000001 8 C -0.004024 4.506881 0.590667 0.330649 -0.046098 0.002985 9 O 0.006270 0.590667 8.125506 -0.087050 0.002985 -0.000012 10 N 0.000375 0.330649 -0.087050 7.387799 0.330649 -0.087050 11 C -0.000208 -0.046098 0.002985 0.330649 4.506881 0.590667 12 O 0.000001 0.002985 -0.000012 -0.087050 0.590667 8.125506 13 H 0.000024 -0.000208 0.000001 0.000375 -0.004024 0.006270 14 H -0.000174 0.000015 0.000000 0.000004 -0.000109 0.000003 15 H -0.004300 -0.000109 0.000003 0.000004 0.000015 0.000000 13 14 15 1 C 0.004182 -0.046777 0.347631 2 C -0.054805 0.347631 -0.046777 3 C 0.344597 -0.045911 0.004881 4 C -0.038124 0.002687 0.001098 5 C 0.005957 0.001098 0.002687 6 C 0.000584 0.004881 -0.045911 7 H 0.000024 -0.000174 -0.004300 8 C -0.000208 0.000015 -0.000109 9 O 0.000001 0.000000 0.000003 10 N 0.000375 0.000004 0.000004 11 C -0.004024 -0.000109 0.000015 12 O 0.006270 0.000003 0.000000 13 H 0.628168 -0.004300 -0.000174 14 H -0.004300 0.665283 -0.006207 15 H -0.000174 -0.006207 0.665283 Mulliken charges: 1 1 C -0.137968 2 C -0.137968 3 C -0.202420 4 C 0.047303 5 C 0.047303 6 C -0.202420 7 H 0.111479 8 C 0.461991 9 O -0.551699 10 N -0.621125 11 C 0.461991 12 O -0.551699 13 H 0.111479 14 H 0.081876 15 H 0.081876 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056092 2 C -0.056092 3 C -0.090941 4 C 0.047303 5 C 0.047303 6 C -0.090941 8 C 0.461991 9 O -0.551699 10 N -0.621125 11 C 0.461991 12 O -0.551699 Electronic spatial extent (au): = 1507.5121 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -8.3426 Tot= 8.3426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3377 YY= -81.3150 ZZ= -85.6577 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4324 YY= -4.5449 ZZ= -8.8875 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -35.7904 XYY= 0.0000 XXY= -0.0000 XXZ= 9.9782 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.6582 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.6875 YYYY= -880.1485 ZZZZ= -1252.5921 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -137.7132 XXZZ= -211.3578 YYZZ= -379.9410 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.396577932237D+02 E-N=-2.288082839082D+03 KE= 5.081133083886D+02 Symmetry A1 KE= 2.720251438083D+02 Symmetry A2 KE= 5.799593860529D+00 Symmetry B1 KE= 1.111808336085D+01 Symmetry B2 KE= 2.191704873589D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004456340 -0.000000000 0.003197687 2 6 -0.004456340 -0.000000000 -0.003197687 3 6 0.001053853 0.000000000 -0.006432959 4 6 -0.019392285 0.000000000 0.011210945 5 6 -0.019392285 -0.000000000 -0.011210945 6 6 0.001053853 0.000000000 0.006432959 7 1 0.000672505 -0.000000000 -0.001184422 8 6 0.019932886 -0.000000000 0.078945303 9 8 -0.000967619 -0.000000000 -0.033401746 10 7 0.011364984 0.000000000 0.000000000 11 6 0.019932886 0.000000000 -0.078945303 12 8 -0.000967619 -0.000000000 0.033401746 13 1 0.000672505 -0.000000000 0.001184422 14 1 -0.002525493 0.000000000 0.000365850 15 1 -0.002525493 0.000000000 -0.000365850 ------------------------------------------------------------------- Cartesian Forces: Max 0.078945303 RMS 0.019314434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030883926 RMS 0.009881536 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01040 0.01077 0.01318 0.01656 0.01762 Eigenvalues --- 0.01853 0.02076 0.02077 0.02091 0.02166 Eigenvalues --- 0.02174 0.02187 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22612 0.24528 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31481 0.32641 Eigenvalues --- 0.35239 0.35239 0.35320 0.35320 0.39142 Eigenvalues --- 0.42256 0.43213 0.44107 0.45473 0.45582 Eigenvalues --- 0.46891 0.47482 0.98751 0.98751 RFO step: Lambda=-2.06701821D-02 EMin= 1.04049823D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03178151 RMS(Int)= 0.00102358 Iteration 2 RMS(Cart)= 0.00125229 RMS(Int)= 0.00005534 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00005533 ClnCor: largest displacement from symmetrization is 4.64D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64754 -0.00321 0.00000 -0.00589 -0.00589 2.64165 R2 2.64717 0.00578 0.00000 0.01261 0.01261 2.65978 R3 2.05289 0.00238 0.00000 0.00638 0.00638 2.05927 R4 2.64717 0.00578 0.00000 0.01261 0.01261 2.65978 R5 2.05289 0.00238 0.00000 0.00638 0.00638 2.05927 R6 2.62169 0.00194 0.00000 0.00346 0.00346 2.62515 R7 2.05158 0.00119 0.00000 0.00319 0.00319 2.05477 R8 2.64156 -0.01399 0.00000 -0.02854 -0.02841 2.61315 R9 2.82600 0.01691 0.00000 0.04904 0.04908 2.87508 R10 2.62169 0.00194 0.00000 0.00346 0.00346 2.62515 R11 2.82600 0.01691 0.00000 0.04904 0.04908 2.87508 R12 2.05158 0.00119 0.00000 0.00319 0.00319 2.05477 R13 2.29143 0.03088 0.00000 0.03063 0.03063 2.32206 R14 2.65206 -0.01798 0.00000 -0.03937 -0.03948 2.61257 R15 2.65206 -0.01798 0.00000 -0.03937 -0.03948 2.61257 R16 2.29143 0.03088 0.00000 0.03063 0.03063 2.32206 A1 2.11322 -0.00333 0.00000 -0.01084 -0.01080 2.10242 A2 2.08302 0.00072 0.00000 0.00020 0.00018 2.08320 A3 2.08695 0.00261 0.00000 0.01064 0.01062 2.09757 A4 2.11322 -0.00333 0.00000 -0.01084 -0.01080 2.10242 A5 2.08302 0.00072 0.00000 0.00020 0.00018 2.08320 A6 2.08695 0.00261 0.00000 0.01064 0.01062 2.09757 A7 2.04954 0.00342 0.00000 0.01466 0.01469 2.06424 A8 2.12397 -0.00104 0.00000 -0.00358 -0.00360 2.12037 A9 2.10967 -0.00239 0.00000 -0.01108 -0.01109 2.09858 A10 2.12042 -0.00009 0.00000 -0.00382 -0.00389 2.11653 A11 2.26862 0.01218 0.00000 0.04432 0.04420 2.31282 A12 1.89415 -0.01209 0.00000 -0.04049 -0.04031 1.85384 A13 2.12042 -0.00009 0.00000 -0.00382 -0.00389 2.11653 A14 1.89415 -0.01209 0.00000 -0.04049 -0.04031 1.85384 A15 2.26862 0.01218 0.00000 0.04432 0.04420 2.31282 A16 2.04954 0.00342 0.00000 0.01466 0.01469 2.06424 A17 2.12397 -0.00104 0.00000 -0.00358 -0.00360 2.12037 A18 2.10967 -0.00239 0.00000 -0.01108 -0.01109 2.09858 A19 2.25696 -0.02719 0.00000 -0.09981 -0.09978 2.15718 A20 1.82718 0.02515 0.00000 0.09160 0.09155 1.91874 A21 2.19904 0.00204 0.00000 0.00821 0.00823 2.20727 A22 1.98212 -0.02612 0.00000 -0.10221 -0.10249 1.87963 A23 1.82718 0.02515 0.00000 0.09160 0.09155 1.91874 A24 2.25696 -0.02719 0.00000 -0.09981 -0.09978 2.15718 A25 2.19904 0.00204 0.00000 0.00821 0.00823 2.20727 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030884 0.000450 NO RMS Force 0.009882 0.000300 NO Maximum Displacement 0.162542 0.001800 NO RMS Displacement 0.031837 0.001200 NO Predicted change in Energy=-1.102376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021595 -0.000000 0.001559 2 6 0 -0.021595 -0.000000 1.399461 3 6 0 1.191645 -0.000000 2.112962 4 6 0 2.379031 0.000000 1.391920 5 6 0 2.379031 -0.000000 0.009100 6 6 0 1.191645 -0.000000 -0.711942 7 1 0 1.211160 -0.000000 -1.799105 8 6 0 3.839922 0.000000 -0.415799 9 8 0 4.206971 0.000000 -1.588481 10 7 0 4.655521 0.000000 0.700510 11 6 0 3.839922 0.000000 1.816819 12 8 0 4.206971 0.000000 2.989501 13 1 0 1.211160 0.000000 3.200125 14 1 0 -0.971360 -0.000000 1.933724 15 1 0 -0.971360 -0.000000 -0.532704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.435154 1.407492 0.000000 4 C 2.774186 2.400637 1.389167 0.000000 5 C 2.400637 2.774186 2.415807 1.382821 0.000000 6 C 1.407492 2.435154 2.824905 2.415807 1.389167 7 H 2.182218 3.427902 3.912116 3.398024 2.152563 8 C 3.884006 4.266905 3.661694 2.324232 1.521428 9 O 4.517632 5.177699 4.774188 3.496306 2.427680 10 N 4.729053 4.729053 3.740783 2.379171 2.379171 11 C 4.266905 3.884006 2.664784 1.521428 2.324232 12 O 5.177699 4.517632 3.140145 2.427680 3.496306 13 H 3.427902 2.182218 1.087338 2.152563 3.398024 14 H 2.152978 1.089721 2.170419 3.393917 3.863845 15 H 1.089721 2.152978 3.417329 3.863845 3.393917 6 7 8 9 10 6 C 0.000000 7 H 1.087338 0.000000 8 C 2.664784 2.970510 0.000000 9 O 3.140145 3.003206 1.228783 0.000000 10 N 3.740783 4.255784 1.382514 2.332525 0.000000 11 C 3.661694 4.470492 2.232618 3.425024 1.382514 12 O 4.774188 5.648507 3.425024 4.577982 2.332525 13 H 3.912116 4.999231 4.470492 5.648507 4.255784 14 H 3.417329 4.324050 5.354316 6.262671 5.760434 15 H 2.170419 2.523325 4.812703 5.284864 5.760434 11 12 13 14 15 11 C 0.000000 12 O 1.228783 0.000000 13 H 2.970510 3.003206 0.000000 14 H 4.812703 5.284864 2.523325 0.000000 15 H 5.354316 6.262671 4.324050 2.466428 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.698951 -2.542232 2 6 0 -0.000000 -0.698951 -2.542232 3 6 0 -0.000000 -1.412452 -1.328993 4 6 0 -0.000000 -0.691410 -0.141607 5 6 0 0.000000 0.691410 -0.141607 6 6 0 0.000000 1.412452 -1.328993 7 1 0 0.000000 2.499615 -1.309478 8 6 0 0.000000 1.116309 1.319285 9 8 0 0.000000 2.288991 1.686334 10 7 0 -0.000000 0.000000 2.134883 11 6 0 -0.000000 -1.116309 1.319285 12 8 0 -0.000000 -2.288991 1.686334 13 1 0 -0.000000 -2.499615 -1.309478 14 1 0 -0.000000 -1.233214 -3.491998 15 1 0 0.000000 1.233214 -3.491998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7779051 1.1976918 0.7156152 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.9761133382 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.03D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/587398/Gau-4345.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -512.522172455 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002570668 -0.000000000 -0.002270084 2 6 0.002570668 -0.000000000 0.002270084 3 6 -0.000624190 0.000000000 -0.000298580 4 6 -0.003945435 0.000000000 0.006772817 5 6 -0.003945435 -0.000000000 -0.006772817 6 6 -0.000624190 0.000000000 0.000298580 7 1 -0.000181766 -0.000000000 -0.000560802 8 6 0.012281113 0.000000000 0.014413602 9 8 -0.001668040 -0.000000000 -0.012122956 10 7 -0.018072481 0.000000000 -0.000000000 11 6 0.012281113 0.000000000 -0.014413602 12 8 -0.001668041 -0.000000000 0.012122956 13 1 -0.000181766 -0.000000000 0.000560802 14 1 0.000603891 0.000000000 0.000332598 15 1 0.000603891 0.000000000 -0.000332598 ------------------------------------------------------------------- Cartesian Forces: Max 0.018072481 RMS 0.005758604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011071213 RMS 0.002864676 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-1.10D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7517D-01 Trust test= 9.83D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01075 0.01102 0.01288 0.01626 0.01763 Eigenvalues --- 0.01837 0.02076 0.02077 0.02091 0.02166 Eigenvalues --- 0.02173 0.02188 0.15999 0.16000 0.16000 Eigenvalues --- 0.16015 0.21467 0.22000 0.22759 0.24532 Eigenvalues --- 0.25000 0.25000 0.30342 0.31348 0.32298 Eigenvalues --- 0.35239 0.35261 0.35320 0.35322 0.40238 Eigenvalues --- 0.42171 0.42352 0.43913 0.45400 0.46541 Eigenvalues --- 0.46890 0.48515 0.93758 0.98751 RFO step: Lambda=-1.60837790D-03 EMin= 1.07516861D-02 Quartic linear search produced a step of 0.04594. Iteration 1 RMS(Cart)= 0.00915148 RMS(Int)= 0.00010475 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000583 ClnCor: largest displacement from symmetrization is 9.84D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00295 -0.00027 0.00594 0.00568 2.64733 R2 2.65978 -0.00256 0.00058 -0.00579 -0.00520 2.65457 R3 2.05927 -0.00036 0.00029 -0.00087 -0.00058 2.05869 R4 2.65978 -0.00256 0.00058 -0.00579 -0.00520 2.65457 R5 2.05927 -0.00036 0.00029 -0.00087 -0.00058 2.05869 R6 2.62515 -0.00207 0.00016 -0.00409 -0.00393 2.62121 R7 2.05477 0.00056 0.00015 0.00174 0.00189 2.05666 R8 2.61315 0.00576 -0.00130 0.01432 0.01299 2.62614 R9 2.87508 0.00125 0.00225 0.00609 0.00834 2.88342 R10 2.62515 -0.00207 0.00016 -0.00409 -0.00393 2.62121 R11 2.87508 0.00125 0.00225 0.00609 0.00834 2.88342 R12 2.05477 0.00056 0.00015 0.00174 0.00189 2.05666 R13 2.32206 0.01107 0.00141 0.01272 0.01413 2.33619 R14 2.61257 -0.00643 -0.00181 -0.01739 -0.01920 2.59338 R15 2.61257 -0.00643 -0.00181 -0.01739 -0.01920 2.59338 R16 2.32206 0.01107 0.00141 0.01272 0.01413 2.33619 A1 2.10242 0.00127 -0.00050 0.00469 0.00420 2.10662 A2 2.08320 -0.00003 0.00001 0.00142 0.00142 2.08462 A3 2.09757 -0.00124 0.00049 -0.00611 -0.00562 2.09194 A4 2.10242 0.00127 -0.00050 0.00469 0.00420 2.10662 A5 2.08320 -0.00003 0.00001 0.00142 0.00142 2.08462 A6 2.09757 -0.00124 0.00049 -0.00611 -0.00562 2.09194 A7 2.06424 -0.00184 0.00068 -0.00726 -0.00659 2.05765 A8 2.12037 0.00072 -0.00017 0.00246 0.00229 2.12266 A9 2.09858 0.00112 -0.00051 0.00480 0.00430 2.10288 A10 2.11653 0.00057 -0.00018 0.00257 0.00239 2.11892 A11 2.31282 0.00049 0.00203 -0.00023 0.00181 2.31463 A12 1.85384 -0.00106 -0.00185 -0.00233 -0.00420 1.84964 A13 2.11653 0.00057 -0.00018 0.00257 0.00239 2.11892 A14 1.85384 -0.00106 -0.00185 -0.00233 -0.00420 1.84964 A15 2.31282 0.00049 0.00203 -0.00023 0.00181 2.31463 A16 2.06424 -0.00184 0.00068 -0.00726 -0.00659 2.05765 A17 2.12037 0.00072 -0.00017 0.00246 0.00229 2.12266 A18 2.09858 0.00112 -0.00051 0.00480 0.00430 2.10288 A19 2.15718 -0.00480 -0.00458 -0.02258 -0.02717 2.13001 A20 1.91874 -0.00251 0.00421 -0.00835 -0.00414 1.91460 A21 2.20727 0.00731 0.00038 0.03093 0.03131 2.23858 A22 1.87963 0.00714 -0.00471 0.02136 0.01668 1.89631 A23 1.91874 -0.00251 0.00421 -0.00835 -0.00414 1.91460 A24 2.15718 -0.00480 -0.00458 -0.02258 -0.02717 2.13001 A25 2.20727 0.00731 0.00038 0.03093 0.03131 2.23858 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011071 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.037353 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-8.304853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013541 0.000000 0.000058 2 6 0 -0.013541 0.000000 1.400962 3 6 0 1.194323 0.000000 2.118148 4 6 0 2.378208 0.000000 1.395358 5 6 0 2.378208 -0.000000 0.005662 6 6 0 1.194323 -0.000000 -0.717128 7 1 0 1.211779 0.000000 -1.805326 8 6 0 3.845115 -0.000000 -0.414310 9 8 0 4.187205 -0.000000 -1.602297 10 7 0 4.645449 -0.000000 0.700510 11 6 0 3.845115 0.000000 1.815330 12 8 0 4.187205 0.000000 3.003317 13 1 0 1.211779 0.000000 3.206346 14 1 0 -0.962278 0.000000 1.936424 15 1 0 -0.962278 0.000000 -0.535404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400905 0.000000 3 C 2.438287 1.404739 0.000000 4 C 2.768994 2.391756 1.387087 0.000000 5 C 2.391756 2.768994 2.421607 1.389695 0.000000 6 C 1.404739 2.438287 2.835276 2.421607 1.387087 7 H 2.181930 3.432447 3.923513 3.406601 2.154120 8 C 3.880841 4.264322 3.666066 2.329531 1.525842 9 O 4.495977 5.163897 4.774836 3.501200 2.420331 10 N 4.711350 4.711350 3.730947 2.371328 2.371328 11 C 4.264322 3.880841 2.668032 1.525842 2.329531 12 O 5.163897 4.495977 3.121036 2.420331 3.501200 13 H 3.432447 2.181930 1.088337 2.154120 3.406601 14 H 2.156297 1.089413 2.164244 3.384021 3.858327 15 H 1.089413 2.156297 3.419396 3.858327 3.384021 6 7 8 9 10 6 C 0.000000 7 H 1.088337 0.000000 8 C 2.668032 2.978150 0.000000 9 O 3.121036 2.982345 1.236259 0.000000 10 N 3.730947 4.250800 1.372356 2.347958 0.000000 11 C 3.666066 4.477008 2.229641 3.434706 1.372356 12 O 4.774836 5.654750 3.434706 4.605613 2.347958 13 H 3.923513 5.011671 4.477008 5.654750 4.250800 14 H 3.419396 4.327496 5.351353 6.248177 5.742306 15 H 2.164244 2.517782 4.808917 5.258844 5.742306 11 12 13 14 15 11 C 0.000000 12 O 1.236259 0.000000 13 H 2.978150 2.982345 0.000000 14 H 4.808917 5.258844 2.517782 0.000000 15 H 5.351353 6.248177 4.327496 2.471828 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.700452 -2.531697 2 6 0 -0.000000 -0.700452 -2.531697 3 6 0 -0.000000 -1.417638 -1.323833 4 6 0 -0.000000 -0.694848 -0.139948 5 6 0 0.000000 0.694848 -0.139948 6 6 0 0.000000 1.417638 -1.323833 7 1 0 -0.000000 2.505836 -1.306376 8 6 0 0.000000 1.114820 1.326959 9 8 0 0.000000 2.302807 1.669050 10 7 0 0.000000 0.000000 2.127293 11 6 0 -0.000000 -1.114820 1.326959 12 8 0 -0.000000 -2.302807 1.669050 13 1 0 -0.000000 -2.505836 -1.306376 14 1 0 -0.000000 -1.235914 -3.480434 15 1 0 0.000000 1.235914 -3.480434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7621408 1.2080518 0.7167068 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.9673303117 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.08D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/587398/Gau-4345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -512.523004499 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075565 -0.000000000 0.000119208 2 6 0.000075565 -0.000000000 -0.000119208 3 6 0.000250528 0.000000000 0.000141816 4 6 -0.000723805 0.000000000 -0.000484557 5 6 -0.000723805 -0.000000000 0.000484557 6 6 0.000250528 0.000000000 -0.000141816 7 1 -0.000057403 -0.000000000 0.000169857 8 6 0.001231490 0.000000000 0.001489236 9 8 0.000927649 -0.000000000 0.000087008 10 7 -0.003355137 0.000000000 -0.000000000 11 6 0.001231490 0.000000000 -0.001489236 12 8 0.000927649 -0.000000000 -0.000087008 13 1 -0.000057403 -0.000000000 -0.000169857 14 1 -0.000026455 0.000000000 -0.000129586 15 1 -0.000026455 0.000000000 0.000129586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355137 RMS 0.000703707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570847 RMS 0.000526727 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.32D-04 DEPred=-8.30D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 8.4853D-01 2.2467D-01 Trust test= 1.00D+00 RLast= 7.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01091 0.01115 0.01290 0.01626 0.01764 Eigenvalues --- 0.01835 0.02076 0.02077 0.02091 0.02166 Eigenvalues --- 0.02174 0.02188 0.15998 0.16000 0.16000 Eigenvalues --- 0.16041 0.22000 0.22515 0.23817 0.24532 Eigenvalues --- 0.25000 0.25000 0.29984 0.31347 0.31784 Eigenvalues --- 0.35239 0.35258 0.35320 0.35352 0.37932 Eigenvalues --- 0.41611 0.42208 0.43938 0.45316 0.46734 Eigenvalues --- 0.46892 0.48707 0.93991 0.98751 RFO step: Lambda=-5.98835634D-05 EMin= 1.09139542D-02 Quartic linear search produced a step of 0.01153. Iteration 1 RMS(Cart)= 0.00235420 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64733 -0.00020 0.00007 -0.00041 -0.00035 2.64698 R2 2.65457 -0.00001 -0.00006 -0.00010 -0.00016 2.65441 R3 2.05869 -0.00004 -0.00001 -0.00010 -0.00010 2.05859 R4 2.65457 -0.00001 -0.00006 -0.00010 -0.00016 2.65441 R5 2.05869 -0.00004 -0.00001 -0.00010 -0.00010 2.05859 R6 2.62121 -0.00025 -0.00005 -0.00055 -0.00060 2.62062 R7 2.05666 -0.00017 0.00002 -0.00044 -0.00041 2.05625 R8 2.62614 -0.00018 0.00015 0.00011 0.00026 2.62640 R9 2.88342 0.00057 0.00010 0.00227 0.00237 2.88579 R10 2.62121 -0.00025 -0.00005 -0.00055 -0.00060 2.62062 R11 2.88342 0.00057 0.00010 0.00227 0.00237 2.88579 R12 2.05666 -0.00017 0.00002 -0.00044 -0.00041 2.05625 R13 2.33619 0.00017 0.00016 0.00058 0.00075 2.33694 R14 2.59338 -0.00257 -0.00022 -0.00658 -0.00680 2.58657 R15 2.59338 -0.00257 -0.00022 -0.00658 -0.00680 2.58657 R16 2.33619 0.00017 0.00016 0.00058 0.00075 2.33694 A1 2.10662 0.00007 0.00005 0.00035 0.00039 2.10701 A2 2.08462 -0.00016 0.00002 -0.00095 -0.00093 2.08369 A3 2.09194 0.00010 -0.00006 0.00060 0.00054 2.09248 A4 2.10662 0.00007 0.00005 0.00035 0.00039 2.10701 A5 2.08462 -0.00016 0.00002 -0.00095 -0.00093 2.08369 A6 2.09194 0.00010 -0.00006 0.00060 0.00054 2.09248 A7 2.05765 -0.00018 -0.00008 -0.00069 -0.00076 2.05689 A8 2.12266 0.00004 0.00003 -0.00001 0.00002 2.12268 A9 2.10288 0.00015 0.00005 0.00070 0.00075 2.10362 A10 2.11892 0.00012 0.00003 0.00034 0.00037 2.11929 A11 2.31463 0.00030 0.00002 0.00081 0.00083 2.31546 A12 1.84964 -0.00042 -0.00005 -0.00115 -0.00120 1.84843 A13 2.11892 0.00012 0.00003 0.00034 0.00037 2.11929 A14 1.84964 -0.00042 -0.00005 -0.00115 -0.00120 1.84843 A15 2.31463 0.00030 0.00002 0.00081 0.00083 2.31546 A16 2.05765 -0.00018 -0.00008 -0.00069 -0.00076 2.05689 A17 2.12266 0.00004 0.00003 -0.00001 0.00002 2.12268 A18 2.10288 0.00015 0.00005 0.00070 0.00075 2.10362 A19 2.13001 0.00118 -0.00031 0.00385 0.00354 2.13355 A20 1.91460 -0.00023 -0.00005 -0.00072 -0.00077 1.91383 A21 2.23858 -0.00096 0.00036 -0.00313 -0.00277 2.23581 A22 1.89631 0.00130 0.00019 0.00375 0.00394 1.90025 A23 1.91460 -0.00023 -0.00005 -0.00072 -0.00077 1.91383 A24 2.13001 0.00118 -0.00031 0.00385 0.00354 2.13355 A25 2.23858 -0.00096 0.00036 -0.00313 -0.00277 2.23581 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.011591 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-3.005656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013965 0.000000 0.000150 2 6 0 -0.013965 0.000000 1.400870 3 6 0 1.193546 0.000000 2.118489 4 6 0 2.376894 0.000000 1.395427 5 6 0 2.376894 0.000000 0.005593 6 6 0 1.193546 0.000000 -0.717469 7 1 0 1.210589 0.000000 -1.805454 8 6 0 3.845511 -0.000000 -0.412959 9 8 0 4.193339 -0.000000 -1.599689 10 7 0 4.641552 -0.000000 0.700510 11 6 0 3.845511 -0.000000 1.813979 12 8 0 4.193339 -0.000000 3.000709 13 1 0 1.210589 0.000000 3.206474 14 1 0 -0.963153 0.000000 1.935420 15 1 0 -0.963153 0.000000 -0.534400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400721 0.000000 3 C 2.438328 1.404656 0.000000 4 C 2.768213 2.390865 1.386770 0.000000 5 C 2.390865 2.768213 2.421702 1.389833 0.000000 6 C 1.404656 2.438328 2.835958 2.421702 1.386770 7 H 2.181682 3.432207 3.923980 3.406743 2.154103 8 C 3.881521 4.264449 3.666217 2.329612 1.527096 9 O 4.501210 5.167665 4.777406 3.502883 2.424130 10 N 4.707902 4.707902 3.728192 2.368879 2.368879 11 C 4.264449 3.881521 2.669390 1.527096 2.329612 12 O 5.167665 4.501210 3.126831 2.424130 3.502883 13 H 3.432207 2.181682 1.088118 2.154103 3.406743 14 H 2.155512 1.089359 2.164455 3.383416 3.857479 15 H 1.089359 2.155512 3.418943 3.857479 3.383416 6 7 8 9 10 6 C 0.000000 7 H 1.088118 0.000000 8 C 2.669390 2.980244 0.000000 9 O 3.126831 2.989838 1.236654 0.000000 10 N 3.728192 4.248689 1.368756 2.343461 0.000000 11 C 3.666217 4.476952 2.226937 3.431343 1.368756 12 O 4.777406 5.656500 3.431343 4.600399 2.343461 13 H 3.923980 5.011928 4.476952 5.656500 4.248689 14 H 3.418943 4.326580 5.351461 6.251913 5.739140 15 H 2.164455 2.518081 4.810197 5.265382 5.739140 11 12 13 14 15 11 C 0.000000 12 O 1.236654 0.000000 13 H 2.980244 2.989838 0.000000 14 H 4.810197 5.265382 2.518081 0.000000 15 H 5.351461 6.251913 4.326580 2.469821 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700360 -2.532671 2 6 0 -0.000000 -0.700360 -2.532671 3 6 0 0.000000 -1.417979 -1.325161 4 6 0 0.000000 -0.694917 -0.141813 5 6 0 0.000000 0.694917 -0.141813 6 6 0 0.000000 1.417979 -1.325161 7 1 0 0.000000 2.505964 -1.308117 8 6 0 0.000000 1.113469 1.326804 9 8 0 0.000000 2.300199 1.674632 10 7 0 0.000000 0.000000 2.122846 11 6 0 -0.000000 -1.113469 1.326804 12 8 0 -0.000000 -2.300199 1.674632 13 1 0 -0.000000 -2.505964 -1.308117 14 1 0 0.000000 -1.234910 -3.481860 15 1 0 0.000000 1.234910 -3.481860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7648334 1.2064182 0.7165758 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 539.0378257852 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.08D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/587398/Gau-4345.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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) = -512.523037169 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101905 -0.000000000 0.000081730 2 6 -0.000101905 -0.000000000 -0.000081730 3 6 0.000103624 0.000000000 0.000003266 4 6 -0.000115957 0.000000000 -0.000144896 5 6 -0.000115957 -0.000000000 0.000144896 6 6 0.000103624 0.000000000 -0.000003266 7 1 -0.000031239 -0.000000000 0.000025700 8 6 0.000426824 0.000000000 -0.000541573 9 8 0.000013371 -0.000000000 0.000227634 10 7 -0.000521490 0.000000000 -0.000000000 11 6 0.000426824 0.000000000 0.000541573 12 8 0.000013371 -0.000000000 -0.000227634 13 1 -0.000031239 -0.000000000 -0.000025700 14 1 -0.000033974 0.000000000 -0.000042518 15 1 -0.000033974 0.000000000 0.000042518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541573 RMS 0.000180161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396369 RMS 0.000093895 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.27D-05 DEPred=-3.01D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9426D-02 Trust test= 1.09D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01089 0.01114 0.01292 0.01626 0.01764 Eigenvalues --- 0.01835 0.02076 0.02077 0.02091 0.02166 Eigenvalues --- 0.02174 0.02188 0.15872 0.16000 0.16000 Eigenvalues --- 0.16019 0.22000 0.22605 0.23594 0.24532 Eigenvalues --- 0.25000 0.25000 0.25836 0.31344 0.32480 Eigenvalues --- 0.35239 0.35262 0.35320 0.35344 0.38482 Eigenvalues --- 0.42211 0.42680 0.43943 0.46062 0.46892 Eigenvalues --- 0.46920 0.48840 0.94471 0.98751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.42983187D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13686 -0.13686 Iteration 1 RMS(Cart)= 0.00053588 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.03D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64698 -0.00013 -0.00005 -0.00031 -0.00036 2.64662 R2 2.65441 0.00011 -0.00002 0.00030 0.00028 2.65469 R3 2.05859 0.00001 -0.00001 0.00005 0.00003 2.05862 R4 2.65441 0.00011 -0.00002 0.00030 0.00028 2.65469 R5 2.05859 0.00001 -0.00001 0.00005 0.00003 2.05862 R6 2.62062 0.00005 -0.00008 0.00019 0.00011 2.62072 R7 2.05625 -0.00003 -0.00006 -0.00003 -0.00009 2.05616 R8 2.62640 0.00007 0.00004 0.00014 0.00017 2.62658 R9 2.88579 0.00024 0.00032 0.00057 0.00090 2.88669 R10 2.62062 0.00005 -0.00008 0.00019 0.00011 2.62072 R11 2.88579 0.00024 0.00032 0.00057 0.00090 2.88669 R12 2.05625 -0.00003 -0.00006 -0.00003 -0.00009 2.05616 R13 2.33694 -0.00021 0.00010 -0.00031 -0.00021 2.33673 R14 2.58657 -0.00008 -0.00093 0.00051 -0.00042 2.58616 R15 2.58657 -0.00008 -0.00093 0.00051 -0.00042 2.58616 R16 2.33694 -0.00021 0.00010 -0.00031 -0.00021 2.33673 A1 2.10701 -0.00002 0.00005 -0.00018 -0.00012 2.10689 A2 2.08369 -0.00005 -0.00013 -0.00022 -0.00034 2.08335 A3 2.09248 0.00006 0.00007 0.00040 0.00047 2.09295 A4 2.10701 -0.00002 0.00005 -0.00018 -0.00012 2.10689 A5 2.08369 -0.00005 -0.00013 -0.00022 -0.00034 2.08335 A6 2.09248 0.00006 0.00007 0.00040 0.00047 2.09295 A7 2.05689 0.00006 -0.00010 0.00044 0.00033 2.05722 A8 2.12268 -0.00006 0.00000 -0.00039 -0.00038 2.12229 A9 2.10362 -0.00000 0.00010 -0.00005 0.00005 2.10367 A10 2.11929 -0.00005 0.00005 -0.00026 -0.00021 2.11908 A11 2.31546 0.00000 0.00011 -0.00009 0.00003 2.31549 A12 1.84843 0.00005 -0.00016 0.00035 0.00018 1.84861 A13 2.11929 -0.00005 0.00005 -0.00026 -0.00021 2.11908 A14 1.84843 0.00005 -0.00016 0.00035 0.00018 1.84861 A15 2.31546 0.00000 0.00011 -0.00009 0.00003 2.31549 A16 2.05689 0.00006 -0.00010 0.00044 0.00033 2.05722 A17 2.12268 -0.00006 0.00000 -0.00039 -0.00038 2.12229 A18 2.10362 -0.00000 0.00010 -0.00005 0.00005 2.10367 A19 2.13355 0.00021 0.00048 0.00044 0.00092 2.13447 A20 1.91383 -0.00024 -0.00011 -0.00086 -0.00096 1.91286 A21 2.23581 0.00003 -0.00038 0.00042 0.00004 2.23586 A22 1.90025 0.00040 0.00054 0.00103 0.00157 1.90182 A23 1.91383 -0.00024 -0.00011 -0.00086 -0.00096 1.91286 A24 2.13355 0.00021 0.00048 0.00044 0.00092 2.13447 A25 2.23581 0.00003 -0.00038 0.00042 0.00004 2.23586 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002421 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.214927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014324 0.000000 0.000244 2 6 0 -0.014324 0.000000 1.400776 3 6 0 1.193401 0.000000 2.118319 4 6 0 2.376948 0.000000 1.395472 5 6 0 2.376948 -0.000000 0.005548 6 6 0 1.193401 -0.000000 -0.717299 7 1 0 1.210163 -0.000000 -1.805241 8 6 0 3.845946 -0.000000 -0.413402 9 8 0 4.194620 -0.000000 -1.599771 10 7 0 4.640987 -0.000000 0.700510 11 6 0 3.845946 0.000000 1.814422 12 8 0 4.194620 0.000000 3.000791 13 1 0 1.210163 0.000000 3.206261 14 1 0 -0.963712 0.000000 1.935008 15 1 0 -0.963712 -0.000000 -0.533988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400532 0.000000 3 C 2.438205 1.404802 0.000000 4 C 2.768546 2.391278 1.386828 0.000000 5 C 2.391278 2.768546 2.421690 1.389924 0.000000 6 C 1.404802 2.438205 2.835618 2.421690 1.386828 7 H 2.181546 3.431896 3.923596 3.406751 2.154145 8 C 3.882369 4.265317 3.666825 2.330232 1.527571 9 O 4.502806 5.168993 4.778232 3.503628 2.425073 10 N 4.707685 4.707685 3.727738 2.368300 2.368300 11 C 4.265317 3.882369 2.669897 1.527571 2.330232 12 O 5.168993 4.502806 3.128269 2.425073 3.503628 13 H 3.431896 2.181546 1.088071 2.154145 3.406751 14 H 2.155144 1.089376 2.164888 3.383949 3.857826 15 H 1.089376 2.155144 3.418752 3.857826 3.383949 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 C 2.669897 2.980699 0.000000 9 O 3.128269 2.991521 1.236546 0.000000 10 N 3.727738 4.248451 1.368535 2.343189 0.000000 11 C 3.666825 4.477645 2.227823 3.431950 1.368535 12 O 4.778232 5.657289 3.431950 4.600562 2.343189 13 H 3.923596 5.011502 4.477645 5.657289 4.248451 14 H 3.418752 4.326106 5.352367 6.253243 5.739045 15 H 2.164888 2.518297 4.811170 5.267284 5.739045 11 12 13 14 15 11 C 0.000000 12 O 1.236546 0.000000 13 H 2.980699 2.991521 0.000000 14 H 4.811170 5.267284 2.518297 0.000000 15 H 5.352367 6.253243 4.326106 2.468995 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700266 -2.533223 2 6 0 -0.000000 -0.700266 -2.533223 3 6 0 0.000000 -1.417809 -1.325497 4 6 0 0.000000 -0.694962 -0.141950 5 6 0 0.000000 0.694962 -0.141950 6 6 0 0.000000 1.417809 -1.325497 7 1 0 0.000000 2.505751 -1.308735 8 6 0 -0.000000 1.113912 1.327048 9 8 0 -0.000000 2.300281 1.675721 10 7 0 -0.000000 0.000000 2.122088 11 6 0 -0.000000 -1.113912 1.327048 12 8 0 -0.000000 -2.300281 1.675721 13 1 0 -0.000000 -2.505751 -1.308735 14 1 0 0.000000 -1.234498 -3.482611 15 1 0 0.000000 1.234498 -3.482611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647209 1.2058711 0.7163643 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.9931637313 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.08D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/587398/Gau-4345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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) = -512.523038470 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010626 -0.000000000 -0.000004253 2 6 -0.000010626 -0.000000000 0.000004253 3 6 0.000044070 0.000000000 -0.000030743 4 6 -0.000118957 0.000000000 -0.000014451 5 6 -0.000118957 -0.000000000 0.000014451 6 6 0.000044070 0.000000000 0.000030743 7 1 -0.000010735 -0.000000000 -0.000013299 8 6 0.000148407 0.000000000 -0.000174214 9 8 -0.000058483 -0.000000000 0.000156903 10 7 -0.000002860 0.000000000 -0.000000000 11 6 0.000148407 0.000000000 0.000174214 12 8 -0.000058483 -0.000000000 -0.000156903 13 1 -0.000010735 -0.000000000 0.000013299 14 1 0.000007753 0.000000000 0.000005109 15 1 0.000007753 0.000000000 -0.000005109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174214 RMS 0.000066055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167027 RMS 0.000031477 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.21D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-03 DXNew= 8.4853D-01 9.3878D-03 Trust test= 1.07D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01089 0.01114 0.01292 0.01626 0.01764 Eigenvalues --- 0.01835 0.02076 0.02077 0.02091 0.02166 Eigenvalues --- 0.02174 0.02188 0.15665 0.16000 0.16000 Eigenvalues --- 0.16204 0.21727 0.22000 0.23532 0.24532 Eigenvalues --- 0.24785 0.25000 0.25000 0.31345 0.32888 Eigenvalues --- 0.35239 0.35261 0.35320 0.35394 0.39972 Eigenvalues --- 0.42210 0.42616 0.43946 0.45909 0.46892 Eigenvalues --- 0.47031 0.48991 0.92394 0.98751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.35492454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08574 -0.08031 -0.00542 Iteration 1 RMS(Cart)= 0.00006732 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.44D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64662 0.00000 -0.00003 0.00003 -0.00000 2.64662 R2 2.65469 0.00000 0.00002 -0.00001 0.00001 2.65470 R3 2.05862 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R4 2.65469 0.00000 0.00002 -0.00001 0.00001 2.65470 R5 2.05862 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R6 2.62072 -0.00003 0.00001 -0.00008 -0.00007 2.62065 R7 2.05616 0.00001 -0.00001 0.00004 0.00003 2.05619 R8 2.62658 -0.00001 0.00002 -0.00003 -0.00002 2.62656 R9 2.88669 0.00009 0.00009 0.00024 0.00033 2.88702 R10 2.62072 -0.00003 0.00001 -0.00008 -0.00007 2.62065 R11 2.88669 0.00009 0.00009 0.00024 0.00033 2.88702 R12 2.05616 0.00001 -0.00001 0.00004 0.00003 2.05619 R13 2.33673 -0.00017 -0.00001 -0.00017 -0.00018 2.33655 R14 2.58616 0.00000 -0.00007 0.00003 -0.00005 2.58611 R15 2.58616 0.00000 -0.00007 0.00003 -0.00005 2.58611 R16 2.33673 -0.00017 -0.00001 -0.00017 -0.00018 2.33655 A1 2.10689 -0.00001 -0.00001 -0.00001 -0.00002 2.10687 A2 2.08335 0.00001 -0.00003 0.00008 0.00005 2.08339 A3 2.09295 -0.00001 0.00004 -0.00007 -0.00003 2.09293 A4 2.10689 -0.00001 -0.00001 -0.00001 -0.00002 2.10687 A5 2.08335 0.00001 -0.00003 0.00008 0.00005 2.08339 A6 2.09295 -0.00001 0.00004 -0.00007 -0.00003 2.09293 A7 2.05722 0.00000 0.00002 -0.00001 0.00002 2.05723 A8 2.12229 -0.00001 -0.00003 -0.00006 -0.00009 2.12220 A9 2.10367 0.00001 0.00001 0.00007 0.00008 2.10375 A10 2.11908 0.00000 -0.00002 0.00002 0.00000 2.11908 A11 2.31549 0.00000 0.00001 0.00000 0.00001 2.31550 A12 1.84861 -0.00001 0.00001 -0.00002 -0.00001 1.84860 A13 2.11908 0.00000 -0.00002 0.00002 0.00000 2.11908 A14 1.84861 -0.00001 0.00001 -0.00002 -0.00001 1.84860 A15 2.31549 0.00000 0.00001 0.00000 0.00001 2.31550 A16 2.05722 0.00000 0.00002 -0.00001 0.00002 2.05723 A17 2.12229 -0.00001 -0.00003 -0.00006 -0.00009 2.12220 A18 2.10367 0.00001 0.00001 0.00007 0.00008 2.10375 A19 2.13447 -0.00002 0.00010 -0.00010 -0.00001 2.13446 A20 1.91286 0.00001 -0.00009 0.00005 -0.00004 1.91282 A21 2.23586 0.00001 -0.00001 0.00006 0.00005 2.23590 A22 1.90182 0.00000 0.00016 -0.00005 0.00011 1.90193 A23 1.91286 0.00001 -0.00009 0.00005 -0.00004 1.91282 A24 2.13447 -0.00002 0.00010 -0.00010 -0.00001 2.13446 A25 2.23586 0.00001 -0.00001 0.00006 0.00005 2.23590 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-6.773257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4048 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3868 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5276 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5276 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2365 -DE/DX = -0.0002 ! ! R14 R(8,10) 1.3685 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3685 -DE/DX = 0.0 ! ! R16 R(11,12) 1.2365 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 120.7157 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.367 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.367 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8699 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.5984 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.5317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4143 -DE/DX = 0.0 ! ! A11 A(3,4,11) 132.6678 -DE/DX = 0.0 ! ! A12 A(5,4,11) 105.9178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4143 -DE/DX = 0.0 ! ! A14 A(4,5,8) 105.9178 -DE/DX = 0.0 ! ! A15 A(6,5,8) 132.6678 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8699 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5984 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5317 -DE/DX = 0.0 ! ! A19 A(5,8,9) 122.2959 -DE/DX = 0.0 ! ! A20 A(5,8,10) 109.5991 -DE/DX = 0.0 ! ! A21 A(9,8,10) 128.1051 -DE/DX = 0.0 ! ! A22 A(8,10,11) 108.9662 -DE/DX = 0.0 ! ! A23 A(4,11,10) 109.5991 -DE/DX = 0.0 ! ! A24 A(4,11,12) 122.2959 -DE/DX = 0.0 ! ! A25 A(10,11,12) 128.1051 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(9,8,10,11) 180.0 -DE/DX = 0.0 ! ! D35 D(8,10,11,4) 0.0 -DE/DX = 0.0 ! ! D36 D(8,10,11,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014324 0.000000 0.000244 2 6 0 -0.014324 0.000000 1.400776 3 6 0 1.193401 0.000000 2.118319 4 6 0 2.376948 0.000000 1.395472 5 6 0 2.376948 -0.000000 0.005548 6 6 0 1.193401 -0.000000 -0.717299 7 1 0 1.210163 -0.000000 -1.805241 8 6 0 3.845946 -0.000000 -0.413402 9 8 0 4.194620 -0.000000 -1.599771 10 7 0 4.640987 -0.000000 0.700510 11 6 0 3.845946 0.000000 1.814422 12 8 0 4.194620 0.000000 3.000791 13 1 0 1.210163 0.000000 3.206261 14 1 0 -0.963712 0.000000 1.935008 15 1 0 -0.963712 0.000000 -0.533988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400532 0.000000 3 C 2.438205 1.404802 0.000000 4 C 2.768546 2.391278 1.386828 0.000000 5 C 2.391278 2.768546 2.421690 1.389924 0.000000 6 C 1.404802 2.438205 2.835618 2.421690 1.386828 7 H 2.181546 3.431896 3.923596 3.406751 2.154145 8 C 3.882369 4.265317 3.666825 2.330232 1.527571 9 O 4.502806 5.168993 4.778232 3.503628 2.425073 10 N 4.707685 4.707685 3.727738 2.368300 2.368300 11 C 4.265317 3.882369 2.669897 1.527571 2.330232 12 O 5.168993 4.502806 3.128269 2.425073 3.503628 13 H 3.431896 2.181546 1.088071 2.154145 3.406751 14 H 2.155144 1.089376 2.164888 3.383949 3.857826 15 H 1.089376 2.155144 3.418752 3.857826 3.383949 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 C 2.669897 2.980699 0.000000 9 O 3.128269 2.991521 1.236546 0.000000 10 N 3.727738 4.248451 1.368535 2.343189 0.000000 11 C 3.666825 4.477645 2.227823 3.431950 1.368535 12 O 4.778232 5.657289 3.431950 4.600562 2.343189 13 H 3.923596 5.011502 4.477645 5.657289 4.248451 14 H 3.418752 4.326106 5.352367 6.253243 5.739045 15 H 2.164888 2.518297 4.811170 5.267284 5.739045 11 12 13 14 15 11 C 0.000000 12 O 1.236546 0.000000 13 H 2.980699 2.991521 0.000000 14 H 4.811170 5.267284 2.518297 0.000000 15 H 5.352367 6.253243 4.326106 2.468995 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700266 -2.533223 2 6 0 -0.000000 -0.700266 -2.533223 3 6 0 -0.000000 -1.417809 -1.325497 4 6 0 -0.000000 -0.694962 -0.141950 5 6 0 0.000000 0.694962 -0.141950 6 6 0 0.000000 1.417809 -1.325497 7 1 0 0.000000 2.505751 -1.308735 8 6 0 0.000000 1.113912 1.327048 9 8 0 0.000000 2.300281 1.675721 10 7 0 -0.000000 0.000000 2.122088 11 6 0 -0.000000 -1.113912 1.327048 12 8 0 -0.000000 -2.300281 1.675721 13 1 0 -0.000000 -2.505751 -1.308735 14 1 0 -0.000000 -1.234498 -3.482611 15 1 0 0.000000 1.234498 -3.482611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647209 1.2058711 0.7163643 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.93924 -18.93924 -14.11374 -10.10061 -10.10060 Alpha occ. eigenvalues -- -10.07060 -10.07007 -10.06260 -10.06259 -10.04334 Alpha occ. eigenvalues -- -10.04276 -0.84901 -0.83482 -0.73665 -0.70331 Alpha occ. eigenvalues -- -0.61497 -0.60529 -0.48032 -0.47822 -0.41008 Alpha occ. eigenvalues -- -0.40222 -0.33151 -0.32110 -0.30973 -0.30041 Alpha occ. eigenvalues -- -0.26787 -0.26172 -0.24351 -0.21740 -0.21395 Alpha occ. eigenvalues -- -0.21010 -0.19069 -0.12005 -0.11243 -0.10785 Alpha occ. eigenvalues -- -0.06703 -0.06130 -0.05665 Alpha virt. eigenvalues -- 0.10101 0.12242 0.19346 0.21490 0.26269 Alpha virt. eigenvalues -- 0.29064 0.29161 0.29340 0.32872 0.38665 Alpha virt. eigenvalues -- 0.39017 0.40225 0.43551 0.45974 0.48187 Alpha virt. eigenvalues -- 0.49731 0.52698 0.55144 0.63070 0.64710 Alpha virt. eigenvalues -- 0.66926 0.68493 0.69415 0.70551 0.71309 Alpha virt. eigenvalues -- 0.71921 0.72714 0.73170 0.73452 0.74820 Alpha virt. eigenvalues -- 0.77603 0.77625 0.81521 0.84031 0.84774 Alpha virt. eigenvalues -- 0.85065 0.85248 0.90798 0.93570 0.94622 Alpha virt. eigenvalues -- 0.95073 0.95117 0.97653 1.00777 1.02273 Alpha virt. eigenvalues -- 1.03976 1.04334 1.07931 1.08048 1.12703 Alpha virt. eigenvalues -- 1.14329 1.17824 1.17923 1.19475 1.22099 Alpha virt. eigenvalues -- 1.25965 1.27735 1.29221 1.33642 1.35757 Alpha virt. eigenvalues -- 1.38367 1.41087 1.47349 1.49023 1.51479 Alpha virt. eigenvalues -- 1.55055 1.55924 1.58815 1.58888 1.60447 Alpha virt. eigenvalues -- 1.62333 1.63417 1.67571 1.68108 1.80175 Alpha virt. eigenvalues -- 1.87182 1.92204 1.92315 1.93037 1.94067 Alpha virt. eigenvalues -- 1.96686 1.97249 1.98568 2.02503 2.03428 Alpha virt. eigenvalues -- 2.05368 2.09718 2.10407 2.13193 2.14018 Alpha virt. eigenvalues -- 2.17036 2.20450 2.26300 2.28397 2.28449 Alpha virt. eigenvalues -- 2.31722 2.31760 2.39138 2.40344 2.41472 Alpha virt. eigenvalues -- 2.44085 2.46149 2.52299 2.55990 2.70139 Alpha virt. eigenvalues -- 2.72240 2.73164 2.73771 2.74151 2.78705 Alpha virt. eigenvalues -- 2.83888 2.85896 2.86776 2.88396 2.89458 Alpha virt. eigenvalues -- 2.95454 3.02272 3.08595 3.12862 3.19978 Alpha virt. eigenvalues -- 3.21692 3.31378 3.46577 3.58611 4.13705 Alpha virt. eigenvalues -- 4.15702 4.20963 4.26945 4.27248 4.43636 Alpha virt. eigenvalues -- 4.47790 4.54163 4.75437 4.80819 5.01715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943773 0.543748 -0.027295 -0.036727 -0.013453 0.471719 2 C 0.543748 4.943773 0.471719 -0.013453 -0.036727 -0.027295 3 C -0.027295 0.471719 5.141062 0.469286 -0.062446 -0.044941 4 C -0.036727 -0.013453 0.469286 5.258148 0.362011 -0.062446 5 C -0.013453 -0.036727 -0.062446 0.362011 5.258148 0.469286 6 C 0.471719 -0.027295 -0.044941 -0.062446 0.469286 5.141062 7 H -0.055245 0.004115 0.000526 0.006574 -0.034943 0.337619 8 C 0.005210 -0.000296 0.008525 -0.005263 0.229198 -0.054943 9 O 0.000260 -0.000010 -0.000073 0.005742 -0.101488 0.001794 10 N -0.000182 -0.000182 0.008485 -0.125667 -0.125667 0.008485 11 C -0.000296 0.005210 -0.054943 0.229198 -0.005263 0.008525 12 O -0.000010 0.000260 0.001794 -0.101488 0.005742 -0.000073 13 H 0.004115 -0.055245 0.337619 -0.034943 0.006574 0.000526 14 H -0.046817 0.349103 -0.045392 0.002848 0.001139 0.004686 15 H 0.349103 -0.046817 0.004686 0.001139 0.002848 -0.045392 7 8 9 10 11 12 1 C -0.055245 0.005210 0.000260 -0.000182 -0.000296 -0.000010 2 C 0.004115 -0.000296 -0.000010 -0.000182 0.005210 0.000260 3 C 0.000526 0.008525 -0.000073 0.008485 -0.054943 0.001794 4 C 0.006574 -0.005263 0.005742 -0.125667 0.229198 -0.101488 5 C -0.034943 0.229198 -0.101488 -0.125667 -0.005263 0.005742 6 C 0.337619 -0.054943 0.001794 0.008485 0.008525 -0.000073 7 H 0.629641 -0.003305 0.007436 0.000314 -0.000193 0.000001 8 C -0.003305 4.496219 0.564311 0.330511 -0.051989 0.001827 9 O 0.007436 0.564311 8.178938 -0.079844 0.001827 -0.000015 10 N 0.000314 0.330511 -0.079844 7.323789 0.330511 -0.079844 11 C -0.000193 -0.051989 0.001827 0.330511 4.496219 0.564311 12 O 0.000001 0.001827 -0.000015 -0.079844 0.564311 8.178938 13 H 0.000026 -0.000193 0.000001 0.000314 -0.003305 0.007436 14 H -0.000169 0.000013 0.000000 0.000002 -0.000089 0.000003 15 H -0.004161 -0.000089 0.000003 0.000002 0.000013 0.000000 13 14 15 1 C 0.004115 -0.046817 0.349103 2 C -0.055245 0.349103 -0.046817 3 C 0.337619 -0.045392 0.004686 4 C -0.034943 0.002848 0.001139 5 C 0.006574 0.001139 0.002848 6 C 0.000526 0.004686 -0.045392 7 H 0.000026 -0.000169 -0.004161 8 C -0.000193 0.000013 -0.000089 9 O 0.000001 0.000000 0.000003 10 N 0.000314 0.000002 0.000002 11 C -0.003305 -0.000089 0.000013 12 O 0.007436 0.000003 0.000000 13 H 0.629641 -0.004161 -0.000169 14 H -0.004161 0.661052 -0.006057 15 H -0.000169 -0.006057 0.661052 Mulliken charges: 1 1 C -0.137902 2 C -0.137902 3 C -0.208611 4 C 0.045041 5 C 0.045041 6 C -0.208611 7 H 0.111764 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 13 H 0.111764 14 H 0.083839 15 H 0.083839 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054063 2 C -0.054063 3 C -0.096846 4 C 0.045041 5 C 0.045041 6 C -0.096846 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 Electronic spatial extent (au): = 1508.9900 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -8.1331 Tot= 8.1331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3826 YY= -82.5115 ZZ= -84.6766 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4743 YY= -5.6545 ZZ= -7.8197 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -35.6117 XYY= 0.0000 XXY= -0.0000 XXZ= 9.9849 XZZ= 0.0000 YZZ= -0.0000 YYZ= -38.3505 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7188 YYYY= -873.4799 ZZZZ= -1263.3189 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.4895 XXZZ= -213.9772 YYZZ= -380.7430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.389931637313D+02 E-N=-2.286649384705D+03 KE= 5.079865395587D+02 Symmetry A1 KE= 2.719046969028D+02 Symmetry A2 KE= 5.781819051038D+00 Symmetry B1 KE= 1.113118570106D+01 Symmetry B2 KE= 2.191688379038D+02 B after Tr= -0.002675 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 N,8,B9,5,A8,6,D7,0 C,4,B10,5,A9,6,D8,0 O,11,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.40053215 B2=1.40480211 B3=1.38682756 B4=1.38992421 B5=1.40480211 B6=1.08807089 B7=1.52757123 B8=1.23654567 B9=1.36853525 B10=1.52757123 B11=1.23654567 B12=1.08807089 B13=1.08937616 B14=1.08937616 A1=120.71570842 A2=117.86994566 A3=121.41434592 A4=120.71570842 A5=121.59839084 A6=132.66782138 A7=122.29588411 A8=109.59905101 A9=105.9178327 A10=122.29588411 A11=120.5316635 A12=119.3669597 A13=119.3669597 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C8H4N1O2(1-)\BESSELMAN\14-Ma r-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H4O2N(-1) ph thalamide anion\\-1,1\C,-0.0143243158,0.,0.0002439236\C,-0.0143243177, 0.,1.4007760721\C,1.1934012869,0.,2.1183189828\C,2.3769481048,0.,1.395 472105\C,2.3769481067,0.,0.005547897\C,1.1934012906,0.,-0.7172989839\H ,1.2101631384,0.,-1.8052407546\C,3.8459461408,0.,-0.4134015522\O,4.194 6198049,0.,-1.5997707468\N,4.6409868835,0.,0.700510004\C,3.8459461379, 0.,1.8144215581\O,4.1946197988,0.,3.0007907536\H,1.2101631318,0.,3.206 2607535\H,-0.9637120994,0.,1.9350075278\H,-0.9637120961,0.,-0.53398753 46\\Version=ES64L-G16RevC.01\State=1-A1\HF=-512.5230385\RMSD=4.448e-09 \RMSF=6.606e-05\Dipole=-3.1998179,0.,0.\Quadrupole=-5.8137845,10.01779 93,-4.2040147,0.,0.,0.\PG=C02V [C2(N1),SGV(C8H4O2)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 14:19:40 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/587398/Gau-4345.chk" ----------------------------- C8H4O2N(-1) phthalamide anion ----------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0143243158,0.,0.0002439236 C,0,-0.0143243177,0.,1.4007760721 C,0,1.1934012869,0.,2.1183189828 C,0,2.3769481048,0.,1.395472105 C,0,2.3769481067,0.,0.005547897 C,0,1.1934012906,0.,-0.7172989839 H,0,1.2101631384,0.,-1.8052407546 C,0,3.8459461408,0.,-0.4134015522 O,0,4.1946198049,0.,-1.5997707468 N,0,4.6409868835,0.,0.700510004 C,0,3.8459461379,0.,1.8144215581 O,0,4.1946197988,0.,3.0007907536 H,0,1.2101631318,0.,3.2062607535 H,0,-0.9637120994,0.,1.9350075278 H,0,-0.9637120961,0.,-0.5339875346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4048 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3868 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3899 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5276 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3868 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5276 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2365 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3685 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3685 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.2365 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7157 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.367 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.9173 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7157 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.367 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.9173 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8699 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.5984 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.5317 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4143 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 132.6678 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 105.9178 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4143 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 105.9178 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 132.6678 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.8699 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.5984 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.5317 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 122.2959 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 109.5991 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 128.1051 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 108.9662 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 109.5991 calculate D2E/DX2 analytically ! ! A24 A(4,11,12) 122.2959 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 128.1051 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,10,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,8,10,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,12) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014324 0.000000 0.000244 2 6 0 -0.014324 0.000000 1.400776 3 6 0 1.193401 0.000000 2.118319 4 6 0 2.376948 0.000000 1.395472 5 6 0 2.376948 -0.000000 0.005548 6 6 0 1.193401 0.000000 -0.717299 7 1 0 1.210163 0.000000 -1.805241 8 6 0 3.845946 -0.000000 -0.413402 9 8 0 4.194620 -0.000000 -1.599771 10 7 0 4.640987 -0.000000 0.700510 11 6 0 3.845946 -0.000000 1.814422 12 8 0 4.194620 -0.000000 3.000791 13 1 0 1.210163 0.000000 3.206261 14 1 0 -0.963712 0.000000 1.935008 15 1 0 -0.963712 0.000000 -0.533988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400532 0.000000 3 C 2.438205 1.404802 0.000000 4 C 2.768546 2.391278 1.386828 0.000000 5 C 2.391278 2.768546 2.421690 1.389924 0.000000 6 C 1.404802 2.438205 2.835618 2.421690 1.386828 7 H 2.181546 3.431896 3.923596 3.406751 2.154145 8 C 3.882369 4.265317 3.666825 2.330232 1.527571 9 O 4.502806 5.168993 4.778232 3.503628 2.425073 10 N 4.707685 4.707685 3.727738 2.368300 2.368300 11 C 4.265317 3.882369 2.669897 1.527571 2.330232 12 O 5.168993 4.502806 3.128269 2.425073 3.503628 13 H 3.431896 2.181546 1.088071 2.154145 3.406751 14 H 2.155144 1.089376 2.164888 3.383949 3.857826 15 H 1.089376 2.155144 3.418752 3.857826 3.383949 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 C 2.669897 2.980699 0.000000 9 O 3.128269 2.991521 1.236546 0.000000 10 N 3.727738 4.248451 1.368535 2.343189 0.000000 11 C 3.666825 4.477645 2.227823 3.431950 1.368535 12 O 4.778232 5.657289 3.431950 4.600562 2.343189 13 H 3.923596 5.011502 4.477645 5.657289 4.248451 14 H 3.418752 4.326106 5.352367 6.253243 5.739045 15 H 2.164888 2.518297 4.811170 5.267284 5.739045 11 12 13 14 15 11 C 0.000000 12 O 1.236546 0.000000 13 H 2.980699 2.991521 0.000000 14 H 4.811170 5.267284 2.518297 0.000000 15 H 5.352367 6.253243 4.326106 2.468995 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700266 -2.533223 2 6 0 -0.000000 -0.700266 -2.533223 3 6 0 0.000000 -1.417809 -1.325497 4 6 0 0.000000 -0.694962 -0.141950 5 6 0 0.000000 0.694962 -0.141950 6 6 0 0.000000 1.417809 -1.325497 7 1 0 0.000000 2.505751 -1.308735 8 6 0 -0.000000 1.113912 1.327048 9 8 0 -0.000000 2.300281 1.675721 10 7 0 -0.000000 0.000000 2.122088 11 6 0 -0.000000 -1.113912 1.327048 12 8 0 -0.000000 -2.300281 1.675721 13 1 0 -0.000000 -2.505751 -1.308735 14 1 0 0.000000 -1.234498 -3.482611 15 1 0 0.000000 1.234498 -3.482611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647209 1.2058711 0.7163643 Standard basis: 6-31G(d) (6D, 7F) There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.9931637313 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.08D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 Initial guess from the checkpoint file: "/scratch/webmo-13362/587398/Gau-4345.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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) = -512.523038470 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.10402750D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=143353700. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.90D-14 3.70D-09 XBig12= 2.20D+02 7.91D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.90D-14 3.70D-09 XBig12= 6.91D+01 1.89D+00. 27 vectors produced by pass 2 Test12= 1.90D-14 3.70D-09 XBig12= 2.80D+00 3.90D-01. 27 vectors produced by pass 3 Test12= 1.90D-14 3.70D-09 XBig12= 3.14D-02 4.03D-02. 27 vectors produced by pass 4 Test12= 1.90D-14 3.70D-09 XBig12= 3.33D-04 2.45D-03. 27 vectors produced by pass 5 Test12= 1.90D-14 3.70D-09 XBig12= 1.29D-06 1.31D-04. 24 vectors produced by pass 6 Test12= 1.90D-14 3.70D-09 XBig12= 1.74D-09 5.26D-06. 4 vectors produced by pass 7 Test12= 1.90D-14 3.70D-09 XBig12= 2.68D-12 2.91D-07. 2 vectors produced by pass 8 Test12= 1.90D-14 3.70D-09 XBig12= 4.79D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 192 with 27 vectors. Isotropic polarizability for W= 0.000000 89.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.93924 -18.93924 -14.11374 -10.10061 -10.10060 Alpha occ. eigenvalues -- -10.07060 -10.07007 -10.06260 -10.06259 -10.04335 Alpha occ. eigenvalues -- -10.04277 -0.84901 -0.83482 -0.73665 -0.70331 Alpha occ. eigenvalues -- -0.61497 -0.60529 -0.48032 -0.47822 -0.41008 Alpha occ. eigenvalues -- -0.40222 -0.33151 -0.32110 -0.30973 -0.30041 Alpha occ. eigenvalues -- -0.26787 -0.26172 -0.24351 -0.21740 -0.21395 Alpha occ. eigenvalues -- -0.21010 -0.19069 -0.12005 -0.11243 -0.10785 Alpha occ. eigenvalues -- -0.06703 -0.06130 -0.05665 Alpha virt. eigenvalues -- 0.10101 0.12242 0.19346 0.21490 0.26269 Alpha virt. eigenvalues -- 0.29064 0.29161 0.29340 0.32872 0.38665 Alpha virt. eigenvalues -- 0.39017 0.40225 0.43551 0.45974 0.48187 Alpha virt. eigenvalues -- 0.49731 0.52698 0.55144 0.63070 0.64710 Alpha virt. eigenvalues -- 0.66926 0.68493 0.69415 0.70551 0.71309 Alpha virt. eigenvalues -- 0.71921 0.72714 0.73170 0.73452 0.74820 Alpha virt. eigenvalues -- 0.77603 0.77625 0.81521 0.84031 0.84774 Alpha virt. eigenvalues -- 0.85065 0.85248 0.90798 0.93570 0.94622 Alpha virt. eigenvalues -- 0.95073 0.95117 0.97653 1.00777 1.02273 Alpha virt. eigenvalues -- 1.03976 1.04334 1.07931 1.08048 1.12703 Alpha virt. eigenvalues -- 1.14329 1.17824 1.17923 1.19475 1.22099 Alpha virt. eigenvalues -- 1.25965 1.27735 1.29221 1.33642 1.35757 Alpha virt. eigenvalues -- 1.38367 1.41087 1.47349 1.49023 1.51479 Alpha virt. eigenvalues -- 1.55055 1.55924 1.58815 1.58888 1.60447 Alpha virt. eigenvalues -- 1.62333 1.63417 1.67571 1.68108 1.80175 Alpha virt. eigenvalues -- 1.87182 1.92204 1.92315 1.93037 1.94067 Alpha virt. eigenvalues -- 1.96686 1.97249 1.98568 2.02503 2.03428 Alpha virt. eigenvalues -- 2.05368 2.09718 2.10407 2.13193 2.14018 Alpha virt. eigenvalues -- 2.17036 2.20450 2.26300 2.28397 2.28449 Alpha virt. eigenvalues -- 2.31722 2.31760 2.39138 2.40344 2.41472 Alpha virt. eigenvalues -- 2.44085 2.46149 2.52299 2.55990 2.70139 Alpha virt. eigenvalues -- 2.72240 2.73164 2.73771 2.74151 2.78705 Alpha virt. eigenvalues -- 2.83888 2.85896 2.86776 2.88396 2.89458 Alpha virt. eigenvalues -- 2.95454 3.02272 3.08595 3.12862 3.19978 Alpha virt. eigenvalues -- 3.21692 3.31378 3.46577 3.58611 4.13705 Alpha virt. eigenvalues -- 4.15702 4.20963 4.26945 4.27248 4.43636 Alpha virt. eigenvalues -- 4.47790 4.54163 4.75437 4.80819 5.01715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943773 0.543748 -0.027295 -0.036727 -0.013453 0.471719 2 C 0.543748 4.943773 0.471719 -0.013453 -0.036727 -0.027295 3 C -0.027295 0.471719 5.141061 0.469286 -0.062446 -0.044941 4 C -0.036727 -0.013453 0.469286 5.258148 0.362011 -0.062446 5 C -0.013453 -0.036727 -0.062446 0.362011 5.258148 0.469286 6 C 0.471719 -0.027295 -0.044941 -0.062446 0.469286 5.141061 7 H -0.055245 0.004115 0.000526 0.006574 -0.034943 0.337619 8 C 0.005210 -0.000296 0.008525 -0.005263 0.229198 -0.054943 9 O 0.000260 -0.000010 -0.000073 0.005742 -0.101488 0.001794 10 N -0.000182 -0.000182 0.008485 -0.125667 -0.125667 0.008485 11 C -0.000296 0.005210 -0.054943 0.229198 -0.005263 0.008525 12 O -0.000010 0.000260 0.001794 -0.101488 0.005742 -0.000073 13 H 0.004115 -0.055245 0.337619 -0.034943 0.006574 0.000526 14 H -0.046817 0.349103 -0.045392 0.002848 0.001139 0.004686 15 H 0.349103 -0.046817 0.004686 0.001139 0.002848 -0.045392 7 8 9 10 11 12 1 C -0.055245 0.005210 0.000260 -0.000182 -0.000296 -0.000010 2 C 0.004115 -0.000296 -0.000010 -0.000182 0.005210 0.000260 3 C 0.000526 0.008525 -0.000073 0.008485 -0.054943 0.001794 4 C 0.006574 -0.005263 0.005742 -0.125667 0.229198 -0.101488 5 C -0.034943 0.229198 -0.101488 -0.125667 -0.005263 0.005742 6 C 0.337619 -0.054943 0.001794 0.008485 0.008525 -0.000073 7 H 0.629640 -0.003305 0.007436 0.000314 -0.000193 0.000001 8 C -0.003305 4.496218 0.564311 0.330510 -0.051989 0.001827 9 O 0.007436 0.564311 8.178938 -0.079844 0.001827 -0.000015 10 N 0.000314 0.330510 -0.079844 7.323790 0.330510 -0.079844 11 C -0.000193 -0.051989 0.001827 0.330510 4.496218 0.564311 12 O 0.000001 0.001827 -0.000015 -0.079844 0.564311 8.178938 13 H 0.000026 -0.000193 0.000001 0.000314 -0.003305 0.007436 14 H -0.000169 0.000013 0.000000 0.000002 -0.000089 0.000003 15 H -0.004161 -0.000089 0.000003 0.000002 0.000013 0.000000 13 14 15 1 C 0.004115 -0.046817 0.349103 2 C -0.055245 0.349103 -0.046817 3 C 0.337619 -0.045392 0.004686 4 C -0.034943 0.002848 0.001139 5 C 0.006574 0.001139 0.002848 6 C 0.000526 0.004686 -0.045392 7 H 0.000026 -0.000169 -0.004161 8 C -0.000193 0.000013 -0.000089 9 O 0.000001 0.000000 0.000003 10 N 0.000314 0.000002 0.000002 11 C -0.003305 -0.000089 0.000013 12 O 0.007436 0.000003 0.000000 13 H 0.629640 -0.004161 -0.000169 14 H -0.004161 0.661052 -0.006057 15 H -0.000169 -0.006057 0.661052 Mulliken charges: 1 1 C -0.137902 2 C -0.137902 3 C -0.208611 4 C 0.045040 5 C 0.045040 6 C -0.208611 7 H 0.111764 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 13 H 0.111764 14 H 0.083839 15 H 0.083839 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054063 2 C -0.054063 3 C -0.096846 4 C 0.045040 5 C 0.045040 6 C -0.096846 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 APT charges: 1 1 C -0.036378 2 C -0.036378 3 C -0.000262 4 C -0.101453 5 C -0.101453 6 C -0.000262 7 H 0.014926 8 C 1.049344 9 O -0.895748 10 N -0.998848 11 C 1.049344 12 O -0.895748 13 H 0.014926 14 H -0.031005 15 H -0.031005 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067383 2 C -0.067383 3 C 0.014664 4 C -0.101453 5 C -0.101453 6 C 0.014664 8 C 1.049344 9 O -0.895748 10 N -0.998848 11 C 1.049344 12 O -0.895748 Electronic spatial extent (au): = 1508.9900 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -8.1331 Tot= 8.1331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3826 YY= -82.5114 ZZ= -84.6766 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4743 YY= -5.6545 ZZ= -7.8197 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -35.6118 XYY= 0.0000 XXY= 0.0000 XXZ= 9.9849 XZZ= 0.0000 YZZ= -0.0000 YYZ= -38.3505 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7188 YYYY= -873.4799 ZZZZ= -1263.3188 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.4895 XXZZ= -213.9772 YYZZ= -380.7430 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.389931637313D+02 E-N=-2.286649388918D+03 KE= 5.079865408854D+02 Symmetry A1 KE= 2.719046974601D+02 Symmetry A2 KE= 5.781819236119D+00 Symmetry B1 KE= 1.113118598607D+01 Symmetry B2 KE= 2.191688382031D+02 Exact polarizability: 33.105 -0.000 118.596 0.000 0.000 117.536 Approx polarizability: 52.389 0.000 245.504 -0.000 0.000 191.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4313 -0.4241 -0.0002 0.0005 0.0012 4.5072 Low frequencies --- 132.2828 176.2950 195.7660 Diagonal vibrational polarizability: 9.2205692 11.7797786 8.4015196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B1 Frequencies -- 132.2826 176.2950 195.7660 Red. masses -- 5.1038 6.9406 11.4243 Frc consts -- 0.0526 0.1271 0.2580 IR Inten -- 0.0000 6.4548 0.1485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.00 -0.20 -0.00 0.00 0.13 0.00 0.00 2 6 0.17 -0.00 -0.00 -0.20 -0.00 -0.00 0.13 0.00 0.00 3 6 0.28 0.00 -0.00 0.12 -0.00 -0.00 -0.09 0.00 -0.00 4 6 0.10 0.00 -0.00 0.36 0.00 -0.00 -0.14 -0.00 -0.00 5 6 -0.10 -0.00 -0.00 0.36 0.00 0.00 -0.14 -0.00 0.00 6 6 -0.28 0.00 -0.00 0.12 -0.00 0.00 -0.09 0.00 0.00 7 1 -0.48 0.00 -0.00 0.04 -0.00 -0.00 -0.10 0.00 0.00 8 6 0.04 0.00 -0.00 0.07 0.00 -0.00 0.10 -0.00 0.00 9 8 0.22 -0.00 0.00 -0.24 -0.00 -0.00 -0.32 0.00 -0.00 10 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.69 0.00 -0.00 11 6 -0.04 -0.00 -0.00 0.07 0.00 0.00 0.10 -0.00 -0.00 12 8 -0.22 0.00 0.00 -0.24 -0.00 -0.00 -0.32 0.00 0.00 13 1 0.48 0.00 0.00 0.04 -0.00 0.00 -0.10 0.00 -0.00 14 1 0.31 0.00 -0.00 -0.50 0.00 -0.00 0.31 0.00 0.00 15 1 -0.31 -0.00 -0.00 -0.50 0.00 0.00 0.31 0.00 -0.00 4 5 6 B2 A1 B1 Frequencies -- 228.1173 348.4809 423.9274 Red. masses -- 6.8090 10.7415 3.1619 Frc consts -- 0.2088 0.7686 0.3348 IR Inten -- 0.1220 8.2597 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.21 -0.07 -0.00 -0.01 -0.27 -0.11 0.00 -0.00 2 6 0.00 -0.21 0.07 0.00 0.01 -0.27 -0.11 0.00 -0.00 3 6 -0.00 -0.02 0.16 -0.00 0.06 -0.21 0.24 0.00 -0.00 4 6 -0.00 0.17 0.01 -0.00 -0.03 -0.11 -0.16 -0.00 -0.00 5 6 -0.00 0.17 -0.01 0.00 0.03 -0.11 -0.16 -0.00 0.00 6 6 -0.00 -0.02 -0.16 0.00 -0.06 -0.21 0.24 0.00 -0.00 7 1 0.00 -0.02 -0.40 0.00 -0.06 -0.28 0.61 0.00 -0.00 8 6 0.00 0.08 0.11 0.00 0.02 0.06 -0.05 0.00 0.00 9 8 -0.00 0.01 0.32 -0.00 -0.11 0.46 0.00 -0.00 0.00 10 7 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.07 0.00 0.00 11 6 0.00 0.08 -0.11 0.00 -0.02 0.06 -0.05 0.00 0.00 12 8 -0.00 0.01 -0.32 0.00 0.11 0.46 0.00 -0.00 0.00 13 1 0.00 -0.02 0.40 -0.00 0.06 -0.28 0.61 0.00 -0.00 14 1 -0.00 -0.32 0.13 0.00 -0.04 -0.24 -0.19 -0.00 -0.00 15 1 -0.00 -0.32 -0.13 0.00 0.04 -0.24 -0.19 0.00 -0.00 7 8 9 A2 B2 A1 Frequencies -- 469.2209 542.6496 560.7129 Red. masses -- 5.5246 7.1732 9.4616 Frc consts -- 0.7166 1.2445 1.7527 IR Inten -- 0.0000 12.5811 6.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.00 -0.00 0.00 0.07 -0.18 -0.00 -0.01 -0.28 2 6 -0.26 0.00 -0.00 -0.00 0.07 0.18 0.00 0.01 -0.28 3 6 0.04 0.00 -0.00 0.00 0.19 0.24 0.00 0.24 -0.11 4 6 0.31 -0.00 -0.00 -0.00 0.17 0.14 -0.00 0.03 0.12 5 6 -0.31 -0.00 0.00 -0.00 0.17 -0.14 0.00 -0.03 0.12 6 6 -0.04 -0.00 -0.00 -0.00 0.19 -0.24 -0.00 -0.24 -0.11 7 1 -0.02 -0.00 -0.00 0.00 0.19 -0.30 -0.00 -0.24 -0.17 8 6 -0.17 0.00 0.00 0.00 -0.13 -0.13 0.00 0.05 0.25 9 8 0.08 0.00 0.00 -0.00 -0.17 -0.12 -0.00 0.18 -0.13 10 7 0.00 0.00 0.00 -0.00 -0.12 -0.00 -0.00 0.00 0.39 11 6 0.17 0.00 0.00 0.00 -0.13 0.13 -0.00 -0.05 0.25 12 8 -0.08 -0.00 -0.00 -0.00 -0.17 0.12 0.00 -0.18 -0.13 13 1 0.02 0.00 -0.00 0.00 0.19 0.30 0.00 0.24 -0.17 14 1 -0.54 -0.00 -0.00 -0.00 -0.14 0.30 0.00 -0.19 -0.17 15 1 0.54 0.00 -0.00 0.00 -0.14 -0.30 -0.00 0.19 -0.17 10 11 12 A1 A2 B2 Frequencies -- 658.6756 678.9277 691.4222 Red. masses -- 14.1791 5.7086 8.1417 Frc consts -- 3.6244 1.5503 2.2932 IR Inten -- 0.0041 0.0000 0.3892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.26 -0.00 0.00 -0.00 -0.18 0.19 2 6 -0.00 0.02 0.04 -0.26 -0.00 -0.00 0.00 -0.18 -0.19 3 6 0.00 0.02 0.05 0.24 -0.00 -0.00 -0.00 0.10 -0.08 4 6 -0.00 -0.07 0.05 -0.16 0.00 -0.00 0.00 0.27 -0.18 5 6 0.00 0.07 0.05 0.16 0.00 0.00 -0.00 0.27 0.18 6 6 -0.00 -0.02 0.05 -0.24 0.00 0.00 0.00 0.10 0.08 7 1 -0.00 -0.02 0.04 -0.35 0.00 -0.00 0.00 0.10 -0.34 8 6 0.00 0.40 -0.07 0.24 -0.00 0.00 0.00 -0.09 0.21 9 8 -0.00 0.48 0.12 -0.06 -0.00 -0.00 -0.00 0.03 -0.19 10 7 0.00 -0.00 -0.40 0.00 -0.00 0.00 -0.00 -0.23 0.00 11 6 -0.00 -0.40 -0.07 -0.24 0.00 -0.00 0.00 -0.09 -0.21 12 8 0.00 -0.48 0.12 0.06 0.00 0.00 -0.00 0.03 0.19 13 1 0.00 0.02 0.04 0.35 -0.00 0.00 0.00 0.10 0.34 14 1 -0.00 0.01 0.04 -0.41 0.00 -0.00 0.00 -0.08 -0.24 15 1 0.00 -0.01 0.04 0.41 -0.00 0.00 0.00 -0.08 0.24 13 14 15 B1 A1 B1 Frequencies -- 714.9928 749.6046 785.4769 Red. masses -- 2.5824 6.4034 1.7927 Frc consts -- 0.7778 2.1200 0.6517 IR Inten -- 60.3828 0.5682 6.6933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 -0.04 -0.04 -0.08 0.00 -0.00 2 6 -0.05 0.00 -0.00 -0.00 0.04 -0.04 -0.08 0.00 0.00 3 6 -0.05 -0.00 -0.00 0.00 0.36 0.13 -0.03 -0.00 0.00 4 6 -0.05 -0.00 0.00 -0.00 0.07 0.15 0.09 -0.00 -0.00 5 6 -0.05 -0.00 -0.00 0.00 -0.07 0.15 0.09 -0.00 -0.00 6 6 -0.05 -0.00 0.00 -0.00 -0.36 0.13 -0.03 -0.00 -0.00 7 1 0.42 -0.00 0.00 -0.00 -0.37 0.22 0.24 0.00 0.00 8 6 0.22 0.00 -0.00 -0.00 -0.04 -0.13 -0.13 -0.00 0.00 9 8 -0.05 -0.00 0.00 0.00 -0.10 0.00 0.03 0.00 -0.00 10 7 -0.14 0.00 -0.00 -0.00 0.00 -0.24 0.07 -0.00 0.00 11 6 0.22 0.00 0.00 0.00 0.04 -0.13 -0.13 -0.00 -0.00 12 8 -0.05 -0.00 -0.00 -0.00 0.10 0.00 0.03 0.00 0.00 13 1 0.42 -0.00 -0.00 0.00 0.37 0.22 0.24 -0.00 -0.00 14 1 0.50 0.00 -0.00 -0.00 -0.25 0.13 0.64 -0.00 0.00 15 1 0.50 0.00 0.00 0.00 0.25 0.13 0.64 -0.00 -0.00 16 17 18 A2 B2 A2 Frequencies -- 787.0503 834.4016 885.2786 Red. masses -- 7.6878 8.3148 1.3315 Frc consts -- 2.8058 3.4108 0.6148 IR Inten -- 0.0000 6.8172 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.00 0.00 0.15 -0.27 -0.07 -0.00 -0.00 2 6 0.11 0.00 0.00 0.00 0.15 0.27 0.07 -0.00 -0.00 3 6 -0.06 0.00 0.00 0.00 -0.10 0.10 0.08 0.00 0.00 4 6 0.34 0.00 0.00 -0.00 -0.09 -0.00 -0.04 -0.00 0.00 5 6 -0.34 -0.00 0.00 -0.00 -0.09 0.00 0.04 0.00 0.00 6 6 0.06 -0.00 0.00 -0.00 -0.10 -0.10 -0.08 -0.00 0.00 7 1 0.43 -0.00 0.00 0.00 -0.10 0.16 0.50 0.00 0.00 8 6 0.40 0.00 -0.00 0.00 -0.02 0.35 -0.03 0.00 0.00 9 8 -0.10 -0.00 0.00 -0.00 0.17 -0.07 0.01 -0.00 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 -0.25 0.00 0.00 0.00 0.00 11 6 -0.40 0.00 -0.00 0.00 -0.02 -0.35 0.03 -0.00 0.00 12 8 0.10 0.00 -0.00 -0.00 0.17 0.07 -0.01 0.00 -0.00 13 1 -0.43 0.00 0.00 -0.00 -0.10 -0.16 -0.50 -0.00 0.00 14 1 -0.12 -0.00 0.00 -0.00 -0.06 0.38 -0.49 -0.00 -0.00 15 1 0.12 0.00 -0.00 -0.00 -0.06 -0.38 0.49 0.00 -0.00 19 20 21 B1 A2 A1 Frequencies -- 932.8444 963.8250 1030.3775 Red. masses -- 1.3980 1.2105 2.1600 Frc consts -- 0.7168 0.6625 1.3512 IR Inten -- 1.7831 0.0000 7.2593 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.00 0.07 0.00 -0.00 -0.00 0.12 -0.15 2 6 0.06 -0.00 -0.00 -0.07 -0.00 -0.00 0.00 -0.12 -0.15 3 6 -0.11 0.00 -0.00 0.06 0.00 0.00 -0.00 -0.09 0.09 4 6 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 5 6 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 6 6 -0.11 0.00 0.00 -0.06 -0.00 0.00 0.00 0.09 0.09 7 1 0.61 0.00 -0.00 0.49 -0.00 0.00 -0.00 0.09 0.60 8 6 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 11 6 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.61 0.00 -0.00 -0.49 0.00 0.00 0.00 -0.09 0.60 14 1 -0.33 -0.00 0.00 0.50 0.00 -0.00 -0.00 -0.26 -0.08 15 1 -0.33 -0.00 -0.00 -0.50 0.00 -0.00 0.00 0.26 -0.08 22 23 24 B2 B2 A1 Frequencies -- 1086.9337 1146.4841 1146.6077 Red. masses -- 3.0820 2.1650 2.3572 Frc consts -- 2.1453 1.6767 1.8259 IR Inten -- 0.2349 21.5914 2.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.05 -0.00 -0.02 -0.11 -0.00 -0.03 0.06 2 6 -0.00 -0.10 -0.05 -0.00 -0.02 0.11 0.00 0.03 0.06 3 6 0.00 0.21 -0.02 0.00 -0.00 -0.08 -0.00 0.08 -0.01 4 6 -0.00 -0.13 0.11 -0.00 0.07 -0.12 -0.00 0.10 -0.17 5 6 -0.00 -0.13 -0.11 -0.00 0.07 0.12 0.00 -0.10 -0.17 6 6 0.00 0.21 0.02 0.00 -0.00 0.08 0.00 -0.08 -0.01 7 1 -0.00 0.21 0.37 -0.00 -0.00 0.45 -0.00 -0.10 0.60 8 6 0.00 0.00 0.04 0.00 -0.02 0.00 -0.00 0.02 -0.03 9 8 -0.00 0.05 0.01 -0.00 -0.05 -0.01 0.00 0.03 0.03 10 7 -0.00 -0.05 0.00 -0.00 0.13 0.00 0.00 -0.00 0.11 11 6 0.00 0.00 -0.04 0.00 -0.02 -0.00 0.00 -0.02 -0.03 12 8 -0.00 0.05 -0.01 -0.00 -0.05 0.01 -0.00 -0.03 0.03 13 1 -0.00 0.21 -0.37 -0.00 -0.00 -0.45 0.00 0.10 0.60 14 1 -0.00 -0.45 0.15 0.00 -0.38 0.31 -0.00 0.26 -0.06 15 1 -0.00 -0.45 -0.15 -0.00 -0.38 -0.31 0.00 -0.26 -0.06 25 26 27 A1 B2 A1 Frequencies -- 1182.7796 1236.7192 1282.5844 Red. masses -- 1.3426 4.8882 10.9218 Frc consts -- 1.1067 4.4050 10.5857 IR Inten -- 5.4062 93.3572 256.4353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.05 -0.00 0.02 0.02 0.00 -0.09 -0.08 2 6 0.00 0.07 -0.05 -0.00 0.02 -0.02 -0.00 0.09 -0.08 3 6 -0.00 -0.02 0.02 0.00 0.07 0.04 -0.00 -0.03 0.11 4 6 -0.00 -0.03 0.06 -0.00 -0.10 -0.00 0.00 -0.15 0.09 5 6 0.00 0.03 0.06 -0.00 -0.10 0.00 0.00 0.15 0.09 6 6 0.00 0.02 0.02 0.00 0.07 -0.04 0.00 0.03 0.11 7 1 -0.00 0.02 0.12 -0.00 0.08 -0.58 -0.00 0.03 -0.27 8 6 -0.00 -0.01 0.02 0.00 -0.10 0.22 -0.00 0.11 -0.48 9 8 -0.00 -0.01 -0.01 -0.00 -0.09 -0.03 0.00 0.01 0.08 10 7 -0.00 0.00 -0.04 -0.00 0.39 -0.00 0.00 -0.00 0.49 11 6 0.00 0.01 0.02 0.00 -0.10 -0.22 0.00 -0.11 -0.48 12 8 -0.00 0.01 -0.01 -0.00 -0.09 0.03 0.00 -0.01 0.08 13 1 0.00 -0.02 0.12 -0.00 0.08 0.58 0.00 -0.03 -0.27 14 1 -0.00 0.59 -0.34 0.00 0.01 -0.01 -0.00 -0.02 -0.02 15 1 0.00 -0.59 -0.34 -0.00 0.01 0.01 0.00 0.02 -0.02 28 29 30 B2 A1 B2 Frequencies -- 1291.7389 1395.3910 1495.1394 Red. masses -- 1.7364 6.9827 2.3072 Frc consts -- 1.7070 8.0106 3.0388 IR Inten -- 3.2880 29.7259 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 -0.00 0.30 0.12 0.00 -0.11 -0.14 2 6 0.00 -0.04 -0.03 0.00 -0.30 0.12 0.00 -0.11 0.14 3 6 0.00 -0.04 0.06 -0.00 0.01 -0.26 0.00 0.10 0.01 4 6 0.00 0.07 0.11 -0.00 0.16 0.23 -0.00 -0.06 -0.10 5 6 -0.00 0.07 -0.11 0.00 -0.16 0.23 -0.00 -0.06 0.10 6 6 -0.00 -0.04 -0.06 0.00 -0.01 -0.26 -0.00 0.10 -0.01 7 1 0.00 -0.05 0.58 -0.00 -0.01 0.13 -0.00 0.12 0.06 8 6 -0.00 -0.02 0.07 -0.00 0.02 -0.12 0.00 -0.01 -0.03 9 8 0.00 -0.03 -0.01 0.00 0.01 0.02 -0.00 0.02 0.01 10 7 0.00 0.07 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 11 6 -0.00 -0.02 -0.07 0.00 -0.02 -0.12 0.00 -0.01 0.03 12 8 0.00 -0.03 0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.01 13 1 0.00 -0.05 -0.58 0.00 0.01 0.13 -0.00 0.12 -0.06 14 1 0.00 0.28 -0.21 -0.00 0.37 -0.27 -0.00 0.60 -0.25 15 1 -0.00 0.28 0.21 0.00 -0.37 -0.27 -0.00 0.60 0.25 31 32 33 A1 B2 A1 Frequencies -- 1499.4621 1642.0790 1661.5561 Red. masses -- 2.5447 6.8805 7.4604 Frc consts -- 3.3710 10.9309 12.1350 IR Inten -- 5.8015 98.6843 8.9874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.04 0.00 0.07 0.18 -0.00 -0.31 -0.07 2 6 -0.00 0.10 0.04 0.00 0.07 -0.18 0.00 0.31 -0.07 3 6 0.00 -0.00 -0.16 -0.00 0.02 0.35 -0.00 -0.17 -0.07 4 6 0.00 -0.17 0.07 -0.00 -0.07 -0.27 -0.00 0.36 0.14 5 6 -0.00 0.17 0.07 -0.00 -0.07 0.27 0.00 -0.36 0.14 6 6 -0.00 0.00 -0.16 -0.00 0.02 -0.35 0.00 0.17 -0.07 7 1 0.00 -0.00 0.58 -0.00 0.00 0.43 -0.00 0.19 0.07 8 6 0.00 -0.00 0.01 0.00 -0.12 -0.07 -0.00 -0.05 -0.05 9 8 0.00 -0.02 -0.01 -0.00 0.08 0.03 0.00 0.04 0.02 10 7 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.02 11 6 -0.00 0.00 0.01 0.00 -0.12 0.07 0.00 0.05 -0.05 12 8 -0.00 0.02 -0.01 -0.00 0.08 -0.03 -0.00 -0.04 0.02 13 1 -0.00 0.00 0.58 -0.00 0.00 -0.43 0.00 -0.19 0.07 14 1 0.00 -0.21 0.23 -0.00 -0.23 -0.02 -0.00 -0.30 0.28 15 1 -0.00 0.21 0.23 -0.00 -0.23 0.02 0.00 0.30 0.28 34 35 36 B2 A1 B2 Frequencies -- 1701.9125 1782.6156 3143.1325 Red. masses -- 12.0611 12.7447 1.0839 Frc consts -- 20.5832 23.8615 6.3090 IR Inten -- 750.4521 74.8443 8.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.05 0.00 -0.03 -0.00 -0.00 -0.03 0.05 2 6 -0.00 0.01 -0.05 -0.00 0.03 -0.00 -0.00 -0.03 -0.05 3 6 -0.00 0.04 0.14 0.00 -0.03 -0.01 0.00 0.01 0.00 4 6 0.00 -0.10 -0.14 0.00 0.09 0.01 -0.00 0.00 -0.00 5 6 0.00 -0.10 0.14 -0.00 -0.09 0.01 -0.00 0.00 0.00 6 6 -0.00 0.04 -0.14 -0.00 0.03 -0.01 0.00 0.01 -0.00 7 1 0.00 0.05 0.18 0.00 0.05 0.01 -0.00 -0.17 -0.00 8 6 -0.00 0.53 0.13 0.00 0.60 0.10 0.00 0.00 -0.00 9 8 0.00 -0.31 -0.10 -0.00 -0.32 -0.09 -0.00 -0.00 0.00 10 7 0.00 -0.11 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 11 6 -0.00 0.53 -0.13 -0.00 -0.60 0.10 0.00 0.00 0.00 12 8 0.00 -0.31 0.10 0.00 0.32 -0.09 -0.00 -0.00 -0.00 13 1 0.00 0.05 -0.18 -0.00 -0.05 0.01 -0.00 -0.17 0.00 14 1 0.00 -0.01 -0.04 0.00 -0.05 0.04 0.00 0.33 0.60 15 1 0.00 -0.01 0.04 -0.00 0.05 0.04 -0.00 0.33 -0.60 37 38 39 A1 B2 A1 Frequencies -- 3161.9436 3180.4303 3184.7514 Red. masses -- 1.0898 1.0916 1.0940 Frc consts -- 6.4198 6.5053 6.5377 IR Inten -- 55.2766 55.1699 33.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 -0.01 0.02 -0.00 -0.01 0.03 2 6 -0.00 -0.03 -0.05 0.00 -0.01 -0.02 0.00 0.01 0.03 3 6 0.00 0.03 0.00 0.00 -0.06 0.00 -0.00 0.05 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.03 0.00 -0.00 -0.06 -0.00 0.00 -0.05 -0.00 7 1 0.00 0.32 0.00 0.00 0.68 0.01 -0.00 0.63 0.01 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.32 0.00 -0.00 0.68 -0.01 0.00 -0.63 0.01 14 1 0.00 0.31 0.54 -0.00 0.08 0.15 -0.00 -0.16 -0.28 15 1 -0.00 -0.31 0.54 -0.00 0.08 -0.15 0.00 0.16 -0.28 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 146.02420 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1022.677962 1496.628638 2519.306600 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08469 0.05787 0.03438 Rotational constants (GHZ): 1.76472 1.20587 0.71636 Zero-point vibrational energy 269235.1 (Joules/Mol) 64.34873 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.33 253.65 281.66 328.21 501.39 (Kelvin) 609.94 675.10 780.75 806.74 947.69 976.83 994.80 1028.72 1078.51 1130.13 1132.39 1200.52 1273.72 1342.15 1386.73 1482.48 1563.86 1649.53 1649.71 1701.76 1779.36 1845.35 1858.52 2007.66 2151.17 2157.39 2362.59 2390.61 2448.67 2564.79 4522.27 4549.33 4575.93 4582.15 Zero-point correction= 0.102546 (Hartree/Particle) Thermal correction to Energy= 0.110146 Thermal correction to Enthalpy= 0.111090 Thermal correction to Gibbs Free Energy= 0.070503 Sum of electronic and zero-point Energies= -512.420492 Sum of electronic and thermal Energies= -512.412893 Sum of electronic and thermal Enthalpies= -512.411949 Sum of electronic and thermal Free Energies= -512.452535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.117 29.727 85.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.847 Rotational 0.889 2.981 28.357 Vibrational 67.340 23.765 16.218 Vibration 1 0.612 1.921 2.913 Vibration 2 0.628 1.872 2.367 Vibration 3 0.636 1.846 2.173 Vibration 4 0.651 1.798 1.894 Vibration 5 0.726 1.578 1.173 Vibration 6 0.786 1.418 0.879 Vibration 7 0.826 1.318 0.740 Vibration 8 0.898 1.156 0.560 Vibration 9 0.916 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.372228D-32 -32.429191 -74.670971 Total V=0 0.547971D+15 14.738758 33.937244 Vib (Bot) 0.152699D-45 -45.816164 -105.495617 Vib (Bot) 1 0.154024D+01 0.187590 0.431941 Vib (Bot) 2 0.114073D+01 0.057183 0.131668 Vib (Bot) 3 0.102017D+01 0.008673 0.019970 Vib (Bot) 4 0.864116D+00 -0.063428 -0.146048 Vib (Bot) 5 0.529960D+00 -0.275757 -0.634954 Vib (Bot) 6 0.412950D+00 -0.384103 -0.884429 Vib (Bot) 7 0.359712D+00 -0.444045 -1.022450 Vib (Bot) 8 0.291233D+00 -0.535760 -1.233632 Vib (Bot) 9 0.276994D+00 -0.557529 -1.283759 Vib (V=0) 0.224794D+02 1.351784 3.112598 Vib (V=0) 1 0.211937D+01 0.326206 0.751118 Vib (V=0) 2 0.174550D+01 0.241919 0.557039 Vib (V=0) 3 0.163611D+01 0.213813 0.492322 Vib (V=0) 4 0.149835D+01 0.175612 0.404362 Vib (V=0) 5 0.122860D+01 0.089410 0.205875 Vib (V=0) 6 0.114848D+01 0.060124 0.138440 Vib (V=0) 7 0.111595D+01 0.047644 0.109705 Vib (V=0) 8 0.107863D+01 0.032874 0.075695 Vib (V=0) 9 0.107160D+01 0.030032 0.069152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693571D+08 7.841091 18.054780 Rotational 0.351465D+06 5.545883 12.769867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010627 -0.000000000 -0.000004230 2 6 -0.000010627 -0.000000000 0.000004230 3 6 0.000044022 0.000000000 -0.000030723 4 6 -0.000118936 0.000000000 -0.000014369 5 6 -0.000118936 0.000000000 0.000014369 6 6 0.000044022 0.000000000 0.000030723 7 1 -0.000010725 -0.000000000 -0.000013280 8 6 0.000148425 -0.000000000 -0.000174245 9 8 -0.000058490 0.000000000 0.000156915 10 7 -0.000002878 0.000000000 -0.000000000 11 6 0.000148425 0.000000000 0.000174245 12 8 -0.000058490 -0.000000000 -0.000156915 13 1 -0.000010725 -0.000000000 0.000013280 14 1 0.000007771 0.000000000 0.000005100 15 1 0.000007771 0.000000000 -0.000005100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174245 RMS 0.000066058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167040 RMS 0.000031478 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 --- 0.00829 0.01471 0.01556 0.01674 0.01842 Eigenvalues --- 0.01845 0.02270 0.02470 0.02852 0.02887 Eigenvalues --- 0.05490 0.05837 0.10049 0.10595 0.12102 Eigenvalues --- 0.12400 0.14392 0.17401 0.18702 0.19365 Eigenvalues --- 0.19487 0.20364 0.24370 0.25438 0.27783 Eigenvalues --- 0.31849 0.34040 0.35153 0.35473 0.35657 Eigenvalues --- 0.35956 0.36666 0.40869 0.42158 0.47532 Eigenvalues --- 0.47922 0.50909 0.76219 0.78087 Angle between quadratic step and forces= 36.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R2 2.65469 0.00000 0.00000 0.00003 0.00003 2.65472 R3 2.05862 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R4 2.65469 0.00000 0.00000 0.00003 0.00003 2.65472 R5 2.05862 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R6 2.62072 -0.00003 0.00000 -0.00009 -0.00009 2.62064 R7 2.05616 0.00001 0.00000 0.00004 0.00004 2.05620 R8 2.62658 -0.00001 0.00000 -0.00005 -0.00005 2.62653 R9 2.88669 0.00009 0.00000 0.00047 0.00047 2.88716 R10 2.62072 -0.00003 0.00000 -0.00009 -0.00009 2.62064 R11 2.88669 0.00009 0.00000 0.00047 0.00047 2.88716 R12 2.05616 0.00001 0.00000 0.00004 0.00004 2.05620 R13 2.33673 -0.00017 0.00000 -0.00026 -0.00026 2.33648 R14 2.58616 0.00000 0.00000 -0.00002 -0.00002 2.58614 R15 2.58616 0.00000 0.00000 -0.00002 -0.00002 2.58614 R16 2.33673 -0.00017 0.00000 -0.00026 -0.00026 2.33648 A1 2.10689 -0.00001 0.00000 -0.00003 -0.00003 2.10686 A2 2.08335 0.00001 0.00000 0.00009 0.00009 2.08344 A3 2.09295 -0.00001 0.00000 -0.00006 -0.00006 2.09289 A4 2.10689 -0.00001 0.00000 -0.00003 -0.00003 2.10686 A5 2.08335 0.00001 0.00000 0.00009 0.00009 2.08344 A6 2.09295 -0.00001 0.00000 -0.00006 -0.00006 2.09289 A7 2.05722 0.00000 0.00000 0.00002 0.00002 2.05724 A8 2.12229 -0.00001 0.00000 -0.00014 -0.00014 2.12216 A9 2.10367 0.00001 0.00000 0.00012 0.00012 2.10379 A10 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A11 2.31549 0.00000 0.00000 0.00001 0.00001 2.31550 A12 1.84861 -0.00001 0.00000 -0.00002 -0.00002 1.84860 A13 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A14 1.84861 -0.00001 0.00000 -0.00002 -0.00002 1.84860 A15 2.31549 0.00000 0.00000 0.00001 0.00001 2.31550 A16 2.05722 0.00000 0.00000 0.00002 0.00002 2.05724 A17 2.12229 -0.00001 0.00000 -0.00014 -0.00014 2.12216 A18 2.10367 0.00001 0.00000 0.00012 0.00012 2.10379 A19 2.13447 -0.00002 0.00000 -0.00007 -0.00007 2.13440 A20 1.91286 0.00001 0.00000 -0.00003 -0.00003 1.91283 A21 2.23586 0.00001 0.00000 0.00010 0.00010 2.23596 A22 1.90182 0.00000 0.00000 0.00010 0.00010 1.90192 A23 1.91286 0.00001 0.00000 -0.00003 -0.00003 1.91283 A24 2.13447 -0.00002 0.00000 -0.00007 -0.00007 2.13440 A25 2.23586 0.00001 0.00000 0.00010 0.00010 2.23596 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.548639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4005 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4048 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3868 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5276 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5276 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2365 -DE/DX = -0.0002 ! ! R14 R(8,10) 1.3685 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3685 -DE/DX = 0.0 ! ! R16 R(11,12) 1.2365 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 120.7157 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.367 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9173 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.367 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.9173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.8699 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.5984 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.5317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4143 -DE/DX = 0.0 ! ! A11 A(3,4,11) 132.6678 -DE/DX = 0.0 ! ! A12 A(5,4,11) 105.9178 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4143 -DE/DX = 0.0 ! ! A14 A(4,5,8) 105.9178 -DE/DX = 0.0 ! ! A15 A(6,5,8) 132.6678 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8699 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5984 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5317 -DE/DX = 0.0 ! ! A19 A(5,8,9) 122.2959 -DE/DX = 0.0 ! ! A20 A(5,8,10) 109.5991 -DE/DX = 0.0 ! ! A21 A(9,8,10) 128.1051 -DE/DX = 0.0 ! ! A22 A(8,10,11) 108.9662 -DE/DX = 0.0 ! ! A23 A(4,11,10) 109.5991 -DE/DX = 0.0 ! ! A24 A(4,11,12) 122.2959 -DE/DX = 0.0 ! ! A25 A(10,11,12) 128.1051 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,10,11) 0.0 -DE/DX = 0.0 ! ! D34 D(9,8,10,11) 180.0 -DE/DX = 0.0 ! ! D35 D(8,10,11,4) 0.0 -DE/DX = 0.0 ! ! D36 D(8,10,11,12) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.319982D+01 0.813313D+01 0.271292D+02 x -0.319982D+01 -0.813313D+01 -0.271292D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.897457D+02 0.132989D+02 0.147971D+02 aniso 0.849665D+02 0.125907D+02 0.140091D+02 xx 0.117536D+03 0.174171D+02 0.193791D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.331047D+02 0.490561D+01 0.545823D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.118596D+03 0.175742D+02 0.195539D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00046095 0.00000000 0.02706903 6 2.64708314 0.00000000 0.02706903 6 4.00304272 0.00000000 -2.25520159 6 2.63706009 0.00000000 -4.49178093 6 0.01048400 0.00000000 -4.49178093 6 -1.35549863 0.00000000 -2.25520159 1 -3.41141062 0.00000000 -2.28687689 6 -0.78121572 0.00000000 -7.26778489 8 -3.02312858 0.00000000 -7.92668262 7 1.32377204 0.00000000 -8.77019416 6 3.42875981 0.00000000 -7.26778489 8 5.67067267 0.00000000 -7.92668262 1 6.05895471 0.00000000 -2.28687689 1 3.65663428 0.00000000 1.82115193 1 -1.00909019 0.00000000 1.82115193 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.319982D+01 0.813313D+01 0.271292D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.319982D+01 0.813313D+01 0.271292D+02 Dipole polarizability, Alpha (dipole orientation). 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LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 9 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 14:20:26 2021.