Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/591004/Gau-2675.inp" -scrdir="/scratch/webmo-13362/591004/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2676. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-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; ------------------------------------------- C8H6O2N2 tautomer of 1,4-phthalazinediol C2 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 N 8 B8 5 A7 6 D6 0 N 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 O 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 5 D11 0 O 8 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.4017 B2 1.39091 B3 1.39943 B4 1.4081 B5 1.39091 B6 1.08501 B7 1.48488 B8 1.37473 B9 1.40891 B10 1.37473 B11 1.22761 B12 1.10001 B13 1.10001 B14 1.22761 B15 1.08501 B16 1.08641 B17 1.08641 A1 120.25578 A2 119.8397 A3 119.89784 A4 120.25578 A5 121.84657 A6 118.76561 A7 114.10272 A8 123.5692 A9 123.5692 A10 120.84573 A11 110.93511 A12 114.61508 A13 125.04146 A14 118.31307 A15 119.90988 A16 119.90988 D1 -0.00229 D2 -0.93649 D3 0.47689 D4 179.69697 D5 -179.98769 D6 -176.55892 D7 -12.86681 D8 18.50714 D9 168.23217 D10 160.60907 D11 -153.73882 D12 2.28864 D13 179.3537 D14 -179.76155 D15 -179.76155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 estimate D2E/DX2 ! ! R2 R(1,6) 1.3909 estimate D2E/DX2 ! ! R3 R(1,18) 1.0864 estimate D2E/DX2 ! ! R4 R(2,3) 1.3909 estimate D2E/DX2 ! ! R5 R(2,17) 1.0864 estimate D2E/DX2 ! ! R6 R(3,4) 1.3994 estimate D2E/DX2 ! ! R7 R(3,16) 1.085 estimate D2E/DX2 ! ! R8 R(4,5) 1.4081 estimate D2E/DX2 ! ! R9 R(4,11) 1.4849 estimate D2E/DX2 ! ! R10 R(5,6) 1.3994 estimate D2E/DX2 ! ! R11 R(5,8) 1.4849 estimate D2E/DX2 ! ! R12 R(6,7) 1.085 estimate D2E/DX2 ! ! R13 R(8,9) 1.3747 estimate D2E/DX2 ! ! R14 R(8,15) 1.2276 estimate D2E/DX2 ! ! R15 R(9,10) 1.4089 estimate D2E/DX2 ! ! R16 R(9,14) 1.1 estimate D2E/DX2 ! ! R17 R(10,11) 1.3747 estimate D2E/DX2 ! ! R18 R(10,13) 1.1 estimate D2E/DX2 ! ! R19 R(11,12) 1.2276 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2558 estimate D2E/DX2 ! ! A2 A(2,1,18) 119.9099 estimate D2E/DX2 ! ! A3 A(6,1,18) 119.8339 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2558 estimate D2E/DX2 ! ! A5 A(1,2,17) 119.9099 estimate D2E/DX2 ! ! A6 A(3,2,17) 119.8339 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8397 estimate D2E/DX2 ! ! A8 A(2,3,16) 121.8466 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.3131 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8978 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7656 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.3296 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.8978 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.3296 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.7656 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8397 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.8466 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.3131 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.1027 estimate D2E/DX2 ! ! A20 A(5,8,15) 125.0415 estimate D2E/DX2 ! ! A21 A(9,8,15) 120.8457 estimate D2E/DX2 ! ! A22 A(8,9,10) 123.5692 estimate D2E/DX2 ! ! A23 A(8,9,14) 114.6151 estimate D2E/DX2 ! ! A24 A(10,9,14) 110.9351 estimate D2E/DX2 ! ! A25 A(9,10,11) 123.5692 estimate D2E/DX2 ! ! A26 A(9,10,13) 110.9351 estimate D2E/DX2 ! ! A27 A(11,10,13) 114.6151 estimate D2E/DX2 ! ! A28 A(4,11,10) 114.1027 estimate D2E/DX2 ! ! A29 A(4,11,12) 125.0415 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.8457 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4769 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -179.7616 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -179.7616 estimate D2E/DX2 ! ! D4 D(18,1,2,17) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0023 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.697 estimate D2E/DX2 ! ! D7 D(18,1,6,5) -179.764 estimate D2E/DX2 ! ! D8 D(18,1,6,7) -0.0648 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0023 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 179.697 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -179.764 estimate D2E/DX2 ! ! D12 D(17,2,3,16) -0.0648 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.9365 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9877 estimate D2E/DX2 ! ! D15 D(16,3,4,5) 179.3537 estimate D2E/DX2 ! ! D16 D(16,3,4,11) 0.3025 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 1.4083 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.5654 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -179.5654 estimate D2E/DX2 ! ! D20 D(11,4,5,8) -0.5391 estimate D2E/DX2 ! ! D21 D(3,4,11,10) -176.5589 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 2.2886 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 4.404 estimate D2E/DX2 ! ! D24 D(5,4,11,12) -176.7484 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.9365 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 179.3537 estimate D2E/DX2 ! ! D27 D(8,5,6,1) -179.9877 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.3025 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 4.404 estimate D2E/DX2 ! ! D30 D(4,5,8,15) -176.7484 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -176.5589 estimate D2E/DX2 ! ! D32 D(6,5,8,15) 2.2886 estimate D2E/DX2 ! ! D33 D(5,8,9,10) -12.8668 estimate D2E/DX2 ! ! D34 D(5,8,9,14) -153.7388 estimate D2E/DX2 ! ! D35 D(15,8,9,10) 168.2322 estimate D2E/DX2 ! ! D36 D(15,8,9,14) 27.3602 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 18.5071 estimate D2E/DX2 ! ! D38 D(8,9,10,13) 160.6091 estimate D2E/DX2 ! ! D39 D(14,9,10,11) 160.6091 estimate D2E/DX2 ! ! D40 D(14,9,10,13) -57.289 estimate D2E/DX2 ! ! D41 D(9,10,11,4) -12.8668 estimate D2E/DX2 ! ! D42 D(9,10,11,12) 168.2322 estimate D2E/DX2 ! ! D43 D(13,10,11,4) -153.7388 estimate D2E/DX2 ! ! D44 D(13,10,11,12) 27.3602 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= 103 maximum allowed number of steps= 108. 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 1.401700 3 6 0 1.201442 0.000000 2.102523 4 6 0 2.414550 -0.000049 1.404828 5 6 0 2.414466 -0.020048 -0.003128 6 6 0 1.201401 -0.010000 -0.700823 7 1 0 1.231487 -0.015125 -1.785407 8 6 0 3.682795 -0.030327 -0.775215 9 7 0 4.812999 -0.115031 0.002831 10 7 0 4.813790 0.074967 1.398869 11 6 0 3.682920 -0.000327 2.176915 12 8 0 3.762799 -0.040660 3.401257 13 1 0 5.713620 -0.363781 1.854739 14 1 0 5.716449 0.316213 -0.453039 15 8 0 3.763007 0.009340 -1.999557 16 1 0 1.231570 0.004875 3.187107 17 1 0 -0.941705 0.003919 1.943425 18 1 0 -0.941705 0.003919 -0.541725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401700 0.000000 3 C 2.421584 1.390905 0.000000 4 C 2.793491 2.414552 1.399431 0.000000 5 C 2.414552 2.793491 2.430143 1.408098 0.000000 6 C 1.390905 2.421584 2.803364 2.430143 1.399431 7 H 2.168978 3.416788 3.888076 3.402567 2.139155 8 C 3.763623 4.278184 3.799922 2.522291 1.484884 9 N 4.814374 5.013484 4.179148 2.780535 2.400420 10 N 5.013484 4.814374 3.681006 2.400420 2.780535 11 C 4.278184 3.763623 2.482592 1.484884 2.522291 12 O 5.072363 4.261284 2.872092 2.409389 3.661730 13 H 6.018126 5.743085 4.533594 3.349415 3.801872 14 H 5.743085 6.018126 5.197709 3.801872 3.349415 15 O 4.261284 5.072363 4.836193 3.661730 2.409389 16 H 3.416788 2.168978 1.085013 2.139155 3.402567 17 H 2.159566 1.086411 2.149048 3.399198 3.879888 18 H 1.086411 2.159566 3.403695 3.879888 3.399198 6 7 8 9 10 6 C 0.000000 7 H 1.085013 0.000000 8 C 2.482592 2.651345 0.000000 9 N 3.681006 4.004373 1.374733 0.000000 10 N 4.179148 4.793811 2.452932 1.408908 0.000000 11 C 3.799922 4.659371 2.952282 2.452932 1.374733 12 O 4.836193 5.771454 4.177251 3.557773 2.264400 13 H 5.197709 5.784612 3.339476 2.074261 1.100005 14 H 4.533594 4.690403 2.087975 1.100005 2.074261 15 O 2.872092 2.540680 1.227608 2.264400 3.557773 16 H 3.888076 4.972554 4.659371 4.793811 4.004373 17 H 3.403695 4.315937 5.364529 6.074263 5.781635 18 H 2.149048 2.503971 4.630517 5.781635 6.074263 11 12 13 14 15 11 C 0.000000 12 O 1.227608 0.000000 13 H 2.087975 2.510344 0.000000 14 H 3.339476 4.335863 2.405876 0.000000 15 O 4.177251 5.401045 4.335863 2.510344 0.000000 16 H 2.651345 2.540680 4.690403 5.784612 5.771454 17 H 4.630517 4.925406 6.666064 7.083190 6.138522 18 H 5.364529 6.138522 7.083190 6.666064 4.925406 16 17 18 16 H 0.000000 17 H 2.503971 0.000000 18 H 4.315937 2.485150 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088917 0.695187 2.704656 2 6 0 0.088917 -0.695187 2.704656 3 6 0 0.182790 -1.389712 1.503224 4 6 0 0.099233 -0.697021 0.290127 5 6 0 -0.099233 0.697021 0.290127 6 6 0 -0.182790 1.389712 1.503224 7 1 0 -0.325351 2.464898 1.473117 8 6 0 -0.202147 1.462234 -0.978233 9 7 0 -0.182790 0.680326 -2.108780 10 7 0 0.182790 -0.680326 -2.108780 11 6 0 0.202147 -1.462234 -0.978233 12 8 0 0.317803 -2.681758 -1.058280 13 1 0 -0.190858 -1.187701 -3.010428 14 1 0 0.190858 1.187701 -3.010428 15 8 0 -0.317803 2.681758 -1.058280 16 1 0 0.325351 -2.464898 1.473117 17 1 0 0.157646 -1.232534 3.646369 18 1 0 -0.157646 1.232534 3.646369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2997859 1.0868372 0.5926195 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.0682623346 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.86D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=257526591. 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) = -568.400066889 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12693 -19.12693 -14.42157 -14.42142 -10.30705 Alpha occ. eigenvalues -- -10.30704 -10.22345 -10.22295 -10.21509 -10.21457 Alpha occ. eigenvalues -- -10.21129 -10.21129 -1.06810 -1.04084 -0.99894 Alpha occ. eigenvalues -- -0.88065 -0.84119 -0.78962 -0.77288 -0.67923 Alpha occ. eigenvalues -- -0.66111 -0.60755 -0.57739 -0.55977 -0.53913 Alpha occ. eigenvalues -- -0.49218 -0.48467 -0.45550 -0.45482 -0.44432 Alpha occ. eigenvalues -- -0.43216 -0.41993 -0.40810 -0.38820 -0.37762 Alpha occ. eigenvalues -- -0.36571 -0.33559 -0.27451 -0.27193 -0.26957 Alpha occ. eigenvalues -- -0.26899 -0.23732 Alpha virt. eigenvalues -- -0.06399 -0.04403 0.02976 0.03385 0.06453 Alpha virt. eigenvalues -- 0.07759 0.09274 0.13925 0.14431 0.16325 Alpha virt. eigenvalues -- 0.17816 0.18121 0.21854 0.24968 0.26530 Alpha virt. eigenvalues -- 0.27988 0.29045 0.32431 0.32474 0.35367 Alpha virt. eigenvalues -- 0.40561 0.45504 0.47951 0.48772 0.50735 Alpha virt. eigenvalues -- 0.53040 0.53566 0.54768 0.55194 0.56224 Alpha virt. eigenvalues -- 0.58895 0.58937 0.59718 0.61112 0.61637 Alpha virt. eigenvalues -- 0.62378 0.62481 0.64909 0.65737 0.69083 Alpha virt. eigenvalues -- 0.69384 0.69738 0.75468 0.77897 0.77907 Alpha virt. eigenvalues -- 0.79377 0.81377 0.82011 0.82183 0.82580 Alpha virt. eigenvalues -- 0.83339 0.87350 0.89581 0.90580 0.91488 Alpha virt. eigenvalues -- 0.94167 0.98947 0.99571 1.02743 1.03120 Alpha virt. eigenvalues -- 1.05584 1.06299 1.07854 1.09594 1.11688 Alpha virt. eigenvalues -- 1.16760 1.18666 1.22851 1.23186 1.24613 Alpha virt. eigenvalues -- 1.27426 1.32053 1.32937 1.36060 1.37079 Alpha virt. eigenvalues -- 1.41084 1.42646 1.43492 1.46262 1.47654 Alpha virt. eigenvalues -- 1.52113 1.52322 1.59282 1.61088 1.71064 Alpha virt. eigenvalues -- 1.72720 1.75529 1.76949 1.77485 1.79523 Alpha virt. eigenvalues -- 1.81272 1.82413 1.85267 1.85425 1.86489 Alpha virt. eigenvalues -- 1.88280 1.90589 1.91504 1.93515 1.96635 Alpha virt. eigenvalues -- 2.01086 2.01810 2.03184 2.03921 2.11361 Alpha virt. eigenvalues -- 2.12611 2.12624 2.15495 2.20101 2.21412 Alpha virt. eigenvalues -- 2.25208 2.25316 2.27728 2.28411 2.30468 Alpha virt. eigenvalues -- 2.39604 2.45001 2.47430 2.52246 2.57260 Alpha virt. eigenvalues -- 2.61093 2.62473 2.62716 2.63197 2.65415 Alpha virt. eigenvalues -- 2.70042 2.71613 2.74005 2.79396 2.82963 Alpha virt. eigenvalues -- 2.84478 2.93991 2.98201 3.00808 3.03677 Alpha virt. eigenvalues -- 3.14921 3.32323 3.45309 3.71395 4.01216 Alpha virt. eigenvalues -- 4.04225 4.07331 4.11327 4.15759 4.17318 Alpha virt. eigenvalues -- 4.30292 4.38067 4.53425 4.58406 4.82224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921093 0.513330 -0.019666 -0.037224 -0.019072 0.474898 2 C 0.513330 4.921093 0.474898 -0.019072 -0.037224 -0.019666 3 C -0.019666 0.474898 5.048104 0.493668 -0.052844 -0.056064 4 C -0.037224 -0.019072 0.493668 5.116212 0.424794 -0.052844 5 C -0.019072 -0.037224 -0.052844 0.424794 5.116212 0.493668 6 C 0.474898 -0.019666 -0.056064 -0.052844 0.493668 5.048104 7 H -0.041791 0.003989 0.000455 0.004725 -0.040203 0.357668 8 C 0.008270 -0.000436 0.008175 -0.004604 0.249771 -0.060115 9 N -0.000168 -0.000004 -0.001094 -0.017334 -0.081852 0.009764 10 N -0.000004 -0.000168 0.009764 -0.081852 -0.017334 -0.001094 11 C -0.000436 0.008270 -0.060115 0.249771 -0.004604 0.008175 12 O -0.000010 0.000845 0.002354 -0.094108 0.003492 -0.000053 13 H 0.000000 0.000001 -0.000207 0.007293 -0.000766 0.000033 14 H 0.000001 0.000000 0.000033 -0.000766 0.007293 -0.000207 15 O 0.000845 -0.000010 -0.000053 0.003492 -0.094108 0.002354 16 H 0.003989 -0.041791 0.357668 -0.040203 0.004725 0.000455 17 H -0.040920 0.361831 -0.037714 0.003168 0.000922 0.003936 18 H 0.361831 -0.040920 0.003936 0.000922 0.003168 -0.037714 7 8 9 10 11 12 1 C -0.041791 0.008270 -0.000168 -0.000004 -0.000436 -0.000010 2 C 0.003989 -0.000436 -0.000004 -0.000168 0.008270 0.000845 3 C 0.000455 0.008175 -0.001094 0.009764 -0.060115 0.002354 4 C 0.004725 -0.004604 -0.017334 -0.081852 0.249771 -0.094108 5 C -0.040203 0.249771 -0.081852 -0.017334 -0.004604 0.003492 6 C 0.357668 -0.060115 0.009764 -0.001094 0.008175 -0.000053 7 H 0.538412 -0.007247 0.000614 -0.000013 -0.000092 0.000000 8 C -0.007247 4.485466 0.173557 -0.002474 -0.029737 -0.000098 9 N 0.000614 0.173557 7.196564 0.055031 -0.002474 0.003053 10 N -0.000013 -0.002474 0.055031 7.196564 0.173557 -0.099178 11 C -0.000092 -0.029737 -0.002474 0.173557 4.485466 0.611094 12 O 0.000000 -0.000098 0.003053 -0.099178 0.611094 8.067110 13 H 0.000000 0.001620 -0.032737 0.280718 -0.011719 0.006754 14 H -0.000016 -0.011719 0.280718 -0.032737 0.001620 -0.000066 15 O 0.013567 0.611094 -0.099178 0.003053 -0.000098 0.000000 16 H 0.000017 -0.000092 -0.000013 0.000614 -0.007247 0.013567 17 H -0.000148 0.000009 -0.000000 0.000001 -0.000140 0.000000 18 H -0.004283 -0.000140 0.000001 -0.000000 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000001 0.000845 0.003989 -0.040920 0.361831 2 C 0.000001 0.000000 -0.000010 -0.041791 0.361831 -0.040920 3 C -0.000207 0.000033 -0.000053 0.357668 -0.037714 0.003936 4 C 0.007293 -0.000766 0.003492 -0.040203 0.003168 0.000922 5 C -0.000766 0.007293 -0.094108 0.004725 0.000922 0.003168 6 C 0.000033 -0.000207 0.002354 0.000455 0.003936 -0.037714 7 H 0.000000 -0.000016 0.013567 0.000017 -0.000148 -0.004283 8 C 0.001620 -0.011719 0.611094 -0.000092 0.000009 -0.000140 9 N -0.032737 0.280718 -0.099178 -0.000013 -0.000000 0.000001 10 N 0.280718 -0.032737 0.003053 0.000614 0.000001 -0.000000 11 C -0.011719 0.001620 -0.000098 -0.007247 -0.000140 0.000009 12 O 0.006754 -0.000066 0.000000 0.013567 0.000000 -0.000000 13 H 0.402685 -0.004084 -0.000066 -0.000016 -0.000000 0.000000 14 H -0.004084 0.402685 0.006754 0.000000 0.000000 -0.000000 15 O -0.000066 0.006754 8.067110 0.000000 -0.000000 0.000000 16 H -0.000016 0.000000 0.000000 0.538412 -0.004283 -0.000148 17 H -0.000000 0.000000 -0.000000 -0.004283 0.570266 -0.004893 18 H 0.000000 -0.000000 0.000000 -0.000148 -0.004893 0.570266 Mulliken charges: 1 1 C -0.124966 2 C -0.124966 3 C -0.171298 4 C 0.043964 5 C 0.043964 6 C -0.171298 7 H 0.174345 8 C 0.578702 9 N -0.484448 10 N -0.484448 11 C 0.578702 12 O -0.514755 13 H 0.350491 14 H 0.350491 15 O -0.514755 16 H 0.174345 17 H 0.147964 18 H 0.147964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022999 2 C 0.022999 3 C 0.003047 4 C 0.043964 5 C 0.043964 6 C 0.003047 8 C 0.578702 9 N -0.133957 10 N -0.133957 11 C 0.578702 12 O -0.514755 15 O -0.514755 Electronic spatial extent (au): = 1791.3692 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.2267 Tot= 0.2267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1420 YY= -82.8585 ZZ= -47.1587 XY= 3.0607 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7556 YY= -16.4721 ZZ= 19.2277 XY= 3.0607 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -37.8792 XYY= -0.0000 XXY= 0.0000 XXZ= -7.7796 XZZ= 0.0000 YZZ= -0.0000 YYZ= 22.4943 XYZ= -8.8131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.6193 YYYY= -1115.4513 ZZZZ= -976.2174 XXXY= 57.1455 XXXZ= 0.0000 YYYX= 76.0221 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -173.3372 XXZZ= -239.4885 YYZZ= -344.5287 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 28.9227 N-N= 6.580682623346D+02 E-N=-2.640579267585D+03 KE= 5.629856228213D+02 Symmetry A KE= 2.848914991900D+02 Symmetry B KE= 2.780941236312D+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 -0.000193093 0.000063855 0.000065808 2 6 -0.000193618 -0.000062245 -0.000065808 3 6 -0.000025777 0.000718283 -0.000138570 4 6 -0.001440481 0.001323913 0.000785888 5 6 -0.001451450 -0.001311877 -0.000785888 6 6 -0.000031754 -0.000718043 0.000138570 7 1 -0.000044527 -0.000052620 0.000015254 8 6 -0.004989498 0.000341324 -0.004355514 9 7 0.054733666 0.020802241 -0.018766286 10 7 0.054558628 -0.021257083 0.018766286 11 6 -0.004992166 -0.000299784 0.004355514 12 8 -0.000835651 -0.001837957 -0.004854267 13 1 -0.046998232 0.023410792 -0.019595494 14 1 -0.047191458 -0.023018802 0.019595494 15 8 -0.000820324 0.001844848 0.004854267 16 1 -0.000044088 0.000052988 -0.000015254 17 1 -0.000020250 -0.000038709 -0.000043617 18 1 -0.000019927 0.000038876 0.000043617 ------------------------------------------------------------------- Cartesian Forces: Max 0.054733666 RMS 0.016099484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055904198 RMS 0.008403131 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01305 0.01351 0.01483 0.01588 0.01653 Eigenvalues --- 0.01815 0.01871 0.02109 0.02121 0.02141 Eigenvalues --- 0.02155 0.02160 0.02173 0.02395 0.02492 Eigenvalues --- 0.13180 0.14307 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22317 0.22578 0.24336 Eigenvalues --- 0.24502 0.24990 0.24994 0.24997 0.33129 Eigenvalues --- 0.33460 0.33682 0.33682 0.35231 0.35231 Eigenvalues --- 0.35395 0.35395 0.39189 0.42117 0.43085 Eigenvalues --- 0.44649 0.45607 0.46540 0.46903 0.48234 Eigenvalues --- 0.49339 0.92090 0.92090 RFO step: Lambda=-1.88392888D-02 EMin= 1.30487499D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02318422 RMS(Int)= 0.00055230 Iteration 2 RMS(Cart)= 0.00066905 RMS(Int)= 0.00006678 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006678 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64883 -0.00019 0.00000 -0.00011 -0.00011 2.64872 R2 2.62843 0.00014 0.00000 0.00044 0.00044 2.62887 R3 2.05302 -0.00000 0.00000 -0.00001 -0.00001 2.05301 R4 2.62843 0.00014 0.00000 0.00044 0.00044 2.62887 R5 2.05302 -0.00000 0.00000 -0.00001 -0.00001 2.05301 R6 2.64454 0.00021 0.00000 0.00030 0.00029 2.64484 R7 2.05038 -0.00002 0.00000 -0.00004 -0.00004 2.05033 R8 2.66092 -0.00179 0.00000 -0.00521 -0.00523 2.65569 R9 2.80602 0.00017 0.00000 -0.00023 -0.00024 2.80579 R10 2.64454 0.00021 0.00000 0.00030 0.00029 2.64484 R11 2.80602 0.00017 0.00000 -0.00023 -0.00024 2.80579 R12 2.05038 -0.00002 0.00000 -0.00004 -0.00004 2.05033 R13 2.59787 0.00741 0.00000 0.01484 0.01484 2.61271 R14 2.31984 -0.00484 0.00000 -0.00515 -0.00515 2.31470 R15 2.66245 0.00134 0.00000 0.00382 0.00384 2.66629 R16 2.07871 -0.05590 0.00000 -0.15719 -0.15719 1.92152 R17 2.59787 0.00741 0.00000 0.01484 0.01484 2.61271 R18 2.07871 -0.05590 0.00000 -0.15719 -0.15719 1.92152 R19 2.31984 -0.00484 0.00000 -0.00515 -0.00515 2.31470 A1 2.09886 -0.00020 0.00000 -0.00044 -0.00044 2.09842 A2 2.09282 0.00005 0.00000 -0.00006 -0.00006 2.09277 A3 2.09150 0.00015 0.00000 0.00049 0.00049 2.09199 A4 2.09886 -0.00020 0.00000 -0.00044 -0.00044 2.09842 A5 2.09282 0.00005 0.00000 -0.00006 -0.00006 2.09277 A6 2.09150 0.00015 0.00000 0.00049 0.00049 2.09199 A7 2.09160 0.00006 0.00000 -0.00026 -0.00027 2.09133 A8 2.12662 -0.00007 0.00000 -0.00011 -0.00011 2.12652 A9 2.06495 0.00002 0.00000 0.00038 0.00039 2.06534 A10 2.09261 0.00014 0.00000 0.00073 0.00073 2.09335 A11 2.07285 0.00063 0.00000 0.00440 0.00443 2.07728 A12 2.11760 -0.00077 0.00000 -0.00521 -0.00525 2.11235 A13 2.09261 0.00014 0.00000 0.00073 0.00073 2.09335 A14 2.11760 -0.00077 0.00000 -0.00521 -0.00525 2.11235 A15 2.07285 0.00063 0.00000 0.00440 0.00443 2.07728 A16 2.09160 0.00006 0.00000 -0.00026 -0.00027 2.09133 A17 2.12662 -0.00007 0.00000 -0.00011 -0.00011 2.12652 A18 2.06495 0.00002 0.00000 0.00038 0.00039 2.06534 A19 1.99147 0.00419 0.00000 0.01604 0.01595 2.00742 A20 2.18239 -0.00278 0.00000 -0.01042 -0.01043 2.17195 A21 2.10916 -0.00141 0.00000 -0.00534 -0.00535 2.10380 A22 2.15669 -0.00357 0.00000 -0.01274 -0.01269 2.14400 A23 2.00041 -0.00154 0.00000 -0.01657 -0.01645 1.98396 A24 1.93618 0.00455 0.00000 0.02550 0.02537 1.96156 A25 2.15669 -0.00357 0.00000 -0.01274 -0.01269 2.14400 A26 1.93618 0.00455 0.00000 0.02550 0.02537 1.96156 A27 2.00041 -0.00154 0.00000 -0.01657 -0.01645 1.98396 A28 1.99147 0.00419 0.00000 0.01604 0.01595 2.00742 A29 2.18239 -0.00278 0.00000 -0.01042 -0.01043 2.17195 A30 2.10916 -0.00141 0.00000 -0.00534 -0.00535 2.10380 D1 0.00832 -0.00002 0.00000 -0.00065 -0.00065 0.00768 D2 -3.13743 0.00000 0.00000 0.00026 0.00027 -3.13717 D3 -3.13743 0.00000 0.00000 0.00026 0.00027 -3.13717 D4 0.00000 0.00002 0.00000 0.00118 0.00118 0.00118 D5 -0.00004 -0.00003 0.00000 -0.00033 -0.00033 -0.00037 D6 3.13630 0.00002 0.00000 0.00188 0.00187 3.13817 D7 -3.13747 -0.00005 0.00000 -0.00124 -0.00124 -3.13871 D8 -0.00113 0.00000 0.00000 0.00096 0.00096 -0.00017 D9 -0.00004 -0.00003 0.00000 -0.00033 -0.00033 -0.00037 D10 3.13630 0.00002 0.00000 0.00188 0.00187 3.13817 D11 -3.13747 -0.00005 0.00000 -0.00124 -0.00124 -3.13871 D12 -0.00113 0.00000 0.00000 0.00096 0.00096 -0.00017 D13 -0.01634 0.00011 0.00000 0.00222 0.00222 -0.01412 D14 -3.14138 0.00012 0.00000 0.00747 0.00745 -3.13393 D15 3.13031 0.00006 0.00000 0.00010 0.00010 3.13042 D16 0.00528 0.00007 0.00000 0.00535 0.00533 0.01061 D17 0.02458 -0.00015 0.00000 -0.00317 -0.00317 0.02141 D18 -3.13401 -0.00015 0.00000 -0.00847 -0.00841 3.14076 D19 -3.13401 -0.00015 0.00000 -0.00847 -0.00841 3.14076 D20 -0.00941 -0.00014 0.00000 -0.01376 -0.01365 -0.02306 D21 -3.08153 0.00058 0.00000 0.00878 0.00889 -3.07265 D22 0.03994 0.00052 0.00000 0.02419 0.02415 0.06409 D23 0.07686 0.00057 0.00000 0.01405 0.01412 0.09098 D24 -3.08484 0.00052 0.00000 0.02946 0.02937 -3.05547 D25 -0.01634 0.00011 0.00000 0.00222 0.00222 -0.01412 D26 3.13031 0.00006 0.00000 0.00010 0.00010 3.13042 D27 -3.14138 0.00012 0.00000 0.00747 0.00745 -3.13393 D28 0.00528 0.00007 0.00000 0.00535 0.00533 0.01061 D29 0.07686 0.00057 0.00000 0.01405 0.01412 0.09098 D30 -3.08484 0.00052 0.00000 0.02946 0.02937 -3.05547 D31 -3.08153 0.00058 0.00000 0.00878 0.00889 -3.07265 D32 0.03994 0.00052 0.00000 0.02419 0.02415 0.06409 D33 -0.22457 -0.00107 0.00000 -0.01408 -0.01416 -0.23873 D34 -2.68325 -0.00197 0.00000 -0.01750 -0.01772 -2.70097 D35 2.93621 -0.00100 0.00000 -0.02869 -0.02869 2.90751 D36 0.47752 -0.00189 0.00000 -0.03211 -0.03225 0.44527 D37 0.32301 0.00027 0.00000 0.01171 0.01159 0.33460 D38 2.80316 -0.00078 0.00000 0.00147 0.00131 2.80447 D39 2.80316 -0.00078 0.00000 0.00147 0.00131 2.80447 D40 -0.99988 -0.00182 0.00000 -0.00876 -0.00896 -1.00884 D41 -0.22457 -0.00107 0.00000 -0.01408 -0.01416 -0.23873 D42 2.93621 -0.00100 0.00000 -0.02869 -0.02869 2.90751 D43 -2.68325 -0.00197 0.00000 -0.01750 -0.01772 -2.70097 D44 0.47752 -0.00189 0.00000 -0.03211 -0.03225 0.44527 Item Value Threshold Converged? Maximum Force 0.055904 0.000450 NO RMS Force 0.008403 0.000300 NO Maximum Displacement 0.105295 0.001800 NO RMS Displacement 0.023148 0.001200 NO Predicted change in Energy=-1.000494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004151 -0.003310 0.000036 2 6 0 0.004179 0.003275 1.401664 3 6 0 1.206140 0.006177 2.102051 4 6 0 2.418875 0.002057 1.403410 5 6 0 2.418774 -0.022190 -0.001710 6 6 0 1.206047 -0.016216 -0.700351 7 1 0 1.236477 -0.024709 -1.784882 8 6 0 3.690991 -0.026020 -0.767189 9 7 0 4.836006 -0.118155 0.002223 10 7 0 4.836822 0.077899 1.399477 11 6 0 3.691080 -0.004702 2.168889 12 8 0 3.764693 -0.071702 3.389723 13 1 0 5.658248 -0.321688 1.846157 14 1 0 5.660730 0.274582 -0.444457 15 8 0 3.765160 0.040365 -1.988023 16 1 0 1.236640 0.014416 3.186582 17 1 0 -0.937542 0.009185 1.943330 18 1 0 -0.937586 -0.001381 -0.541630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401644 0.000000 3 C 2.421432 1.391137 0.000000 4 C 2.792916 2.414697 1.399587 0.000000 5 C 2.414697 2.792916 2.428394 1.405329 0.000000 6 C 1.391137 2.421432 2.802492 2.428394 1.399587 7 H 2.169105 3.416638 3.887174 3.400586 2.139517 8 C 3.765891 4.277542 3.795795 2.516061 1.484758 9 N 4.833220 5.031872 4.195315 2.796479 2.419139 10 N 5.031872 4.833220 3.698731 2.419139 2.796479 11 C 4.277542 3.765891 2.485862 1.484758 2.516061 12 O 5.063233 4.254347 2.865372 2.400438 3.649077 13 H 5.956370 5.680817 4.471493 3.285479 3.741458 14 H 5.680817 5.956370 5.138105 3.741458 3.285479 15 O 4.254347 5.063233 4.824775 3.649077 2.400438 16 H 3.416638 2.169105 1.084990 2.139517 3.400586 17 H 2.159476 1.086405 2.149552 3.399574 3.879308 18 H 1.086405 2.159476 3.403626 3.879308 3.399574 6 7 8 9 10 6 C 0.000000 7 H 1.084990 0.000000 8 C 2.485862 2.657130 0.000000 9 N 3.698731 4.019837 1.382586 0.000000 10 N 4.195315 4.807614 2.453195 1.410941 0.000000 11 C 3.795795 4.653791 2.936155 2.453195 1.382586 12 O 4.824775 5.759393 4.157816 3.553170 2.265595 13 H 5.138105 5.729284 3.284372 2.029187 1.016826 14 H 4.471493 4.632529 2.018512 1.016826 2.029187 15 O 2.865372 2.537663 1.224885 2.265595 3.553170 16 H 3.887174 4.971617 4.653791 4.807614 4.019837 17 H 3.403626 4.315909 5.363905 6.092452 5.800326 18 H 2.149552 2.504550 4.634135 5.800326 6.092452 11 12 13 14 15 11 C 0.000000 12 O 1.224885 0.000000 13 H 2.018512 2.455736 0.000000 14 H 3.284372 4.291364 2.366951 0.000000 15 O 4.157816 5.378913 4.291364 2.455736 0.000000 16 H 2.657130 2.537663 4.632529 5.729284 5.759393 17 H 4.634135 4.920327 6.604799 7.022048 6.129593 18 H 5.363905 6.129593 7.022048 6.604799 4.920327 16 17 18 16 H 0.000000 17 H 2.504550 0.000000 18 H 4.315909 2.484983 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700703 0.012886 2.706656 2 6 0 0.700703 -0.012886 2.706656 3 6 0 1.401086 -0.021152 1.504717 4 6 0 0.702652 -0.004098 0.291976 5 6 0 -0.702652 0.004098 0.291976 6 6 0 -1.401086 0.021152 1.504717 7 1 0 -2.485521 0.037824 1.474252 8 6 0 -1.467894 0.023232 -0.980246 9 7 0 -0.700703 -0.081874 -2.125635 10 7 0 0.700703 0.081874 -2.125635 11 6 0 1.467894 -0.023232 -0.980246 12 8 0 2.686862 -0.118090 -1.054138 13 1 0 1.138120 -0.324496 -2.948717 14 1 0 -1.138120 0.324496 -2.948717 15 8 0 -2.686862 0.118090 -1.054138 16 1 0 2.485521 -0.037824 1.474252 17 1 0 1.242271 -0.023400 3.648394 18 1 0 -1.242271 0.023400 3.648394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3085819 1.0832858 0.5934177 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9453241598 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.85D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.759950 0.000000 -0.000000 -0.649982 Ang= -81.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) 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=257526591. 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) = -568.410759092 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 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 0.000200010 -0.000026201 -0.000141281 2 6 0.000200221 0.000024535 0.000141281 3 6 0.000044078 0.000434648 0.000251940 4 6 -0.000093233 0.001172832 0.000826127 5 6 -0.000102992 -0.001172016 -0.000826127 6 6 0.000040459 -0.000435000 -0.000251940 7 1 -0.000093778 -0.000009248 0.000013430 8 6 -0.003038740 0.000793514 0.000036094 9 7 0.003738070 0.000456253 -0.000997712 10 7 0.003734143 -0.000487350 0.000997712 11 6 -0.003045239 -0.000768194 -0.000036094 12 8 0.000665079 -0.000655211 -0.000894688 13 1 -0.001434846 0.001682401 -0.000105765 14 1 -0.001448800 -0.001670400 0.000105765 15 8 0.000670509 0.000649653 0.000894688 16 1 -0.000093698 0.000010028 -0.000013430 17 1 0.000029485 0.000025413 0.000005388 18 1 0.000029272 -0.000025658 -0.000005388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738070 RMS 0.001122275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866662 RMS 0.000600773 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-02 DEPred=-1.00D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4661D-01 Trust test= 1.07D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01315 0.01352 0.01489 0.01590 0.01654 Eigenvalues --- 0.01816 0.01871 0.02109 0.02121 0.02141 Eigenvalues --- 0.02155 0.02160 0.02173 0.02411 0.02505 Eigenvalues --- 0.13068 0.14249 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22295 0.22562 0.24008 Eigenvalues --- 0.24502 0.24986 0.24996 0.25000 0.33117 Eigenvalues --- 0.33362 0.33682 0.34772 0.35231 0.35231 Eigenvalues --- 0.35395 0.35395 0.39192 0.42114 0.43091 Eigenvalues --- 0.44663 0.45607 0.46539 0.46905 0.48199 Eigenvalues --- 0.49197 0.92020 0.92090 RFO step: Lambda=-1.95622577D-04 EMin= 1.31453755D-02 Quartic linear search produced a step of 0.04095. Iteration 1 RMS(Cart)= 0.01037212 RMS(Int)= 0.00005505 Iteration 2 RMS(Cart)= 0.00006622 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002687 ClnCor: largest displacement from symmetrization is 7.42D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64872 0.00026 -0.00000 0.00067 0.00067 2.64940 R2 2.62887 -0.00014 0.00002 -0.00030 -0.00028 2.62859 R3 2.05301 -0.00002 -0.00000 -0.00007 -0.00007 2.05294 R4 2.62887 -0.00014 0.00002 -0.00030 -0.00028 2.62859 R5 2.05301 -0.00002 -0.00000 -0.00007 -0.00007 2.05294 R6 2.64484 -0.00009 0.00001 -0.00026 -0.00025 2.64459 R7 2.05033 -0.00002 -0.00000 -0.00004 -0.00005 2.05029 R8 2.65569 0.00016 -0.00021 0.00043 0.00020 2.65589 R9 2.80579 -0.00048 -0.00001 -0.00153 -0.00155 2.80424 R10 2.64484 -0.00009 0.00001 -0.00026 -0.00025 2.64459 R11 2.80579 -0.00048 -0.00001 -0.00153 -0.00155 2.80424 R12 2.05033 -0.00002 -0.00000 -0.00004 -0.00005 2.05029 R13 2.61271 0.00186 0.00061 0.00327 0.00388 2.61659 R14 2.31470 -0.00082 -0.00021 -0.00071 -0.00093 2.31377 R15 2.66629 0.00084 0.00016 0.00193 0.00210 2.66839 R16 1.92152 -0.00187 -0.00644 0.00182 -0.00462 1.91691 R17 2.61271 0.00186 0.00061 0.00327 0.00388 2.61659 R18 1.92152 -0.00187 -0.00644 0.00182 -0.00462 1.91691 R19 2.31470 -0.00082 -0.00021 -0.00071 -0.00093 2.31377 A1 2.09842 0.00014 -0.00002 0.00074 0.00072 2.09915 A2 2.09277 -0.00005 -0.00000 -0.00022 -0.00022 2.09254 A3 2.09199 -0.00009 0.00002 -0.00051 -0.00050 2.09150 A4 2.09842 0.00014 -0.00002 0.00074 0.00072 2.09915 A5 2.09277 -0.00005 -0.00000 -0.00022 -0.00022 2.09254 A6 2.09199 -0.00009 0.00002 -0.00051 -0.00050 2.09150 A7 2.09133 -0.00029 -0.00001 -0.00148 -0.00151 2.08982 A8 2.12652 0.00005 -0.00000 0.00014 0.00014 2.12666 A9 2.06534 0.00024 0.00002 0.00135 0.00137 2.06671 A10 2.09335 0.00015 0.00003 0.00080 0.00083 2.09418 A11 2.07728 0.00016 0.00018 0.00104 0.00126 2.07854 A12 2.11235 -0.00032 -0.00022 -0.00200 -0.00229 2.11006 A13 2.09335 0.00015 0.00003 0.00080 0.00083 2.09418 A14 2.11235 -0.00032 -0.00022 -0.00200 -0.00229 2.11006 A15 2.07728 0.00016 0.00018 0.00104 0.00126 2.07854 A16 2.09133 -0.00029 -0.00001 -0.00148 -0.00151 2.08982 A17 2.12652 0.00005 -0.00000 0.00014 0.00014 2.12666 A18 2.06534 0.00024 0.00002 0.00135 0.00137 2.06671 A19 2.00742 0.00137 0.00065 0.00426 0.00484 2.01226 A20 2.17195 0.00011 -0.00043 0.00133 0.00094 2.17289 A21 2.10380 -0.00149 -0.00022 -0.00561 -0.00579 2.09801 A22 2.14400 -0.00112 -0.00052 -0.00464 -0.00519 2.13880 A23 1.98396 0.00007 -0.00067 0.00135 0.00072 1.98467 A24 1.96156 0.00097 0.00104 0.00570 0.00674 1.96829 A25 2.14400 -0.00112 -0.00052 -0.00464 -0.00519 2.13880 A26 1.96156 0.00097 0.00104 0.00570 0.00674 1.96829 A27 1.98396 0.00007 -0.00067 0.00135 0.00072 1.98467 A28 2.00742 0.00137 0.00065 0.00426 0.00484 2.01226 A29 2.17195 0.00011 -0.00043 0.00133 0.00094 2.17289 A30 2.10380 -0.00149 -0.00022 -0.00561 -0.00579 2.09801 D1 0.00768 -0.00007 -0.00003 -0.00411 -0.00413 0.00354 D2 -3.13717 -0.00003 0.00001 -0.00164 -0.00163 -3.13880 D3 -3.13717 -0.00003 0.00001 -0.00164 -0.00163 -3.13880 D4 0.00118 0.00001 0.00005 0.00082 0.00087 0.00205 D5 -0.00037 0.00002 -0.00001 0.00146 0.00144 0.00107 D6 3.13817 0.00008 0.00008 0.00518 0.00525 -3.13976 D7 -3.13871 -0.00002 -0.00005 -0.00101 -0.00106 -3.13977 D8 -0.00017 0.00004 0.00004 0.00272 0.00275 0.00258 D9 -0.00037 0.00002 -0.00001 0.00146 0.00144 0.00107 D10 3.13817 0.00008 0.00008 0.00518 0.00525 -3.13976 D11 -3.13871 -0.00002 -0.00005 -0.00101 -0.00106 -3.13977 D12 -0.00017 0.00004 0.00004 0.00272 0.00275 0.00258 D13 -0.01412 0.00008 0.00009 0.00380 0.00388 -0.01024 D14 -3.13393 0.00019 0.00031 0.01229 0.01259 -3.12134 D15 3.13042 0.00002 0.00000 0.00020 0.00020 3.13062 D16 0.01061 0.00013 0.00022 0.00870 0.00891 0.01952 D17 0.02141 -0.00012 -0.00013 -0.00641 -0.00654 0.01487 D18 3.14076 -0.00023 -0.00034 -0.01505 -0.01536 3.12541 D19 3.14076 -0.00023 -0.00034 -0.01505 -0.01536 3.12541 D20 -0.02306 -0.00034 -0.00056 -0.02368 -0.02418 -0.04724 D21 -3.07265 0.00033 0.00036 0.01244 0.01286 -3.05979 D22 0.06409 0.00019 0.00099 0.00921 0.01021 0.07430 D23 0.09098 0.00043 0.00058 0.02099 0.02161 0.11259 D24 -3.05547 0.00030 0.00120 0.01777 0.01896 -3.03651 D25 -0.01412 0.00008 0.00009 0.00380 0.00388 -0.01024 D26 3.13042 0.00002 0.00000 0.00020 0.00020 3.13062 D27 -3.13393 0.00019 0.00031 0.01229 0.01259 -3.12134 D28 0.01061 0.00013 0.00022 0.00870 0.00891 0.01952 D29 0.09098 0.00043 0.00058 0.02099 0.02161 0.11259 D30 -3.05547 0.00030 0.00120 0.01777 0.01896 -3.03651 D31 -3.07265 0.00033 0.00036 0.01244 0.01286 -3.05979 D32 0.06409 0.00019 0.00099 0.00921 0.01021 0.07430 D33 -0.23873 -0.00045 -0.00058 -0.01650 -0.01711 -0.25584 D34 -2.70097 -0.00073 -0.00073 -0.02256 -0.02334 -2.72431 D35 2.90751 -0.00032 -0.00118 -0.01343 -0.01460 2.89291 D36 0.44527 -0.00061 -0.00132 -0.01950 -0.02083 0.42445 D37 0.33460 0.00012 0.00047 0.01462 0.01503 0.34963 D38 2.80447 0.00011 0.00005 0.01919 0.01920 2.82367 D39 2.80447 0.00011 0.00005 0.01919 0.01920 2.82367 D40 -1.00884 0.00010 -0.00037 0.02377 0.02338 -0.98547 D41 -0.23873 -0.00045 -0.00058 -0.01650 -0.01711 -0.25584 D42 2.90751 -0.00032 -0.00118 -0.01343 -0.01460 2.89291 D43 -2.70097 -0.00073 -0.00073 -0.02256 -0.02334 -2.72431 D44 0.44527 -0.00061 -0.00132 -0.01950 -0.02083 0.42445 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.047386 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-1.452929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003340 -0.009250 -0.000089 2 6 0 0.003417 0.009222 1.401789 3 6 0 1.204767 0.015590 2.102912 4 6 0 2.416815 0.004783 1.403411 5 6 0 2.416691 -0.024899 -0.001711 6 6 0 1.204595 -0.025617 -0.701212 7 1 0 1.234391 -0.038398 -1.785693 8 6 0 3.689736 -0.016220 -0.764180 9 7 0 4.838749 -0.118385 0.001694 10 7 0 4.839567 0.078107 1.400006 11 6 0 3.689743 -0.014491 2.165880 12 8 0 3.766622 -0.096777 3.385085 13 1 0 5.661999 -0.308799 1.850430 14 1 0 5.664373 0.261662 -0.448730 15 8 0 3.767297 0.065423 -1.983385 16 1 0 1.234667 0.028123 3.187393 17 1 0 -0.938377 0.019312 1.943196 18 1 0 -0.938505 -0.011501 -0.541496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402000 0.000000 3 C 2.422118 1.390991 0.000000 4 C 2.791930 2.413403 1.399456 0.000000 5 C 2.413403 2.791930 2.428958 1.405436 0.000000 6 C 1.390991 2.422118 2.804426 2.428958 1.399456 7 H 2.169036 3.417251 3.889092 3.401526 2.140235 8 C 3.764757 4.275630 3.794245 2.513806 1.483939 9 N 4.836641 5.035572 4.199868 2.801026 2.423864 10 N 5.035572 4.836641 3.702669 2.423864 2.801026 11 C 4.275630 3.764757 2.485956 1.483939 2.513806 12 O 5.062544 4.255163 2.867001 2.399859 3.646624 13 H 5.961088 5.685241 4.476147 3.290802 3.747406 14 H 5.685241 5.961088 5.143881 3.747406 3.290802 15 O 4.255163 5.062544 4.823574 3.646624 2.399859 16 H 3.417251 2.169036 1.084966 2.140235 3.401526 17 H 2.159630 1.086370 2.149090 3.398366 3.878286 18 H 1.086370 2.159630 3.404004 3.878286 3.398366 6 7 8 9 10 6 C 0.000000 7 H 1.084966 0.000000 8 C 2.485956 2.659455 0.000000 9 N 3.702669 4.023997 1.384641 0.000000 10 N 4.199868 4.812437 2.452491 1.412051 0.000000 11 C 3.794245 4.652338 2.930060 2.452491 1.384641 12 O 4.823574 5.757825 4.150759 3.549262 2.263257 13 H 5.143881 5.735697 3.288101 2.032689 1.014383 14 H 4.476147 4.637052 2.018890 1.014383 2.032689 15 O 2.867001 2.542730 1.224395 2.263257 3.549262 16 H 3.889092 4.973530 4.652338 4.812437 4.023997 17 H 3.404004 4.316116 5.361956 6.096194 5.803718 18 H 2.149090 2.504042 4.633597 5.803718 6.096194 11 12 13 14 15 11 C 0.000000 12 O 1.224395 0.000000 13 H 2.018890 2.447973 0.000000 14 H 3.288101 4.292794 2.368876 0.000000 15 O 4.150759 5.370920 4.292794 2.447973 0.000000 16 H 2.659455 2.542730 4.637052 5.735697 5.757825 17 H 4.633597 4.922350 6.609177 7.026831 6.128910 18 H 5.361956 6.128910 7.026831 6.609177 4.922350 16 17 18 16 H 0.000000 17 H 2.504042 0.000000 18 H 4.316116 2.484883 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700983 0.004799 2.707511 2 6 0 0.700983 -0.004799 2.707511 3 6 0 1.402193 -0.007471 1.506198 4 6 0 0.702718 0.000772 0.294115 5 6 0 -0.702718 -0.000772 0.294115 6 6 0 -1.402193 0.007471 1.506198 7 1 0 -2.486710 0.016530 1.476350 8 6 0 -1.464753 0.028468 -0.978882 9 7 0 -0.700983 -0.084229 -2.128311 10 7 0 0.700983 0.084229 -2.128311 11 6 0 1.464753 -0.028468 -0.978882 12 8 0 2.682073 -0.134826 -1.056103 13 1 0 1.143639 -0.308192 -2.952346 14 1 0 -1.143639 0.308192 -2.952346 15 8 0 -2.682073 0.134826 -1.056103 16 1 0 2.486710 -0.016530 1.476350 17 1 0 1.242406 -0.009469 3.649338 18 1 0 -1.242406 0.009469 3.649338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3112741 1.0814844 0.5935292 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9347503073 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.87D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000689 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) 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=257526591. 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) = -568.410923032 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0092 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 0.000027675 0.000018736 0.000042632 2 6 0.000027518 -0.000018966 -0.000042632 3 6 0.000063221 0.000038462 0.000092117 4 6 0.000332511 0.000506414 0.000237775 5 6 0.000328284 -0.000509164 -0.000237775 6 6 0.000062899 -0.000038987 -0.000092117 7 1 -0.000039971 0.000000844 0.000019709 8 6 -0.000277330 0.000242489 0.000115355 9 7 -0.000078851 -0.000575552 0.000541102 10 7 -0.000074058 0.000576188 -0.000541102 11 6 -0.000279339 -0.000240172 -0.000115355 12 8 -0.000054361 -0.000397420 0.000290107 13 1 0.000047207 0.000289731 0.000407172 14 1 0.000044794 -0.000290114 -0.000407172 15 8 -0.000051051 0.000397859 -0.000290107 16 1 -0.000039977 -0.000000511 -0.000019709 17 1 -0.000019236 0.000084179 -0.000023625 18 1 -0.000019936 -0.000084016 0.000023625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576188 RMS 0.000252892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373127 RMS 0.000140664 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-04 DEPred=-1.45D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 8.4853D-01 2.8057D-01 Trust test= 1.13D+00 RLast= 9.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01118 0.01328 0.01352 0.01490 0.01661 Eigenvalues --- 0.01818 0.01883 0.02112 0.02121 0.02141 Eigenvalues --- 0.02155 0.02160 0.02173 0.02404 0.02550 Eigenvalues --- 0.12725 0.14248 0.15990 0.16000 0.16000 Eigenvalues --- 0.16003 0.22000 0.22208 0.22561 0.24500 Eigenvalues --- 0.24706 0.24973 0.24999 0.26267 0.33073 Eigenvalues --- 0.33113 0.33682 0.35231 0.35231 0.35394 Eigenvalues --- 0.35395 0.38008 0.39579 0.42120 0.42962 Eigenvalues --- 0.44616 0.45609 0.46540 0.46921 0.48188 Eigenvalues --- 0.49391 0.92090 0.92898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.64347198D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73462 -0.73462 Iteration 1 RMS(Cart)= 0.00707160 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00003872 RMS(Int)= 0.00002962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002962 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 -0.00005 0.00049 -0.00055 -0.00005 2.64935 R2 2.62859 -0.00000 -0.00020 0.00017 -0.00003 2.62856 R3 2.05294 0.00001 -0.00005 0.00006 0.00001 2.05295 R4 2.62859 -0.00000 -0.00020 0.00017 -0.00003 2.62856 R5 2.05294 0.00001 -0.00005 0.00006 0.00001 2.05295 R6 2.64459 0.00000 -0.00018 0.00015 -0.00003 2.64455 R7 2.05029 -0.00002 -0.00003 -0.00005 -0.00009 2.05020 R8 2.65589 0.00018 0.00015 0.00047 0.00061 2.65650 R9 2.80424 -0.00037 -0.00114 -0.00053 -0.00166 2.80258 R10 2.64459 0.00000 -0.00018 0.00015 -0.00003 2.64455 R11 2.80424 -0.00037 -0.00114 -0.00053 -0.00166 2.80258 R12 2.05029 -0.00002 -0.00003 -0.00005 -0.00009 2.05020 R13 2.61659 0.00017 0.00285 -0.00192 0.00093 2.61752 R14 2.31377 0.00031 -0.00068 0.00102 0.00034 2.31411 R15 2.66839 0.00024 0.00154 -0.00057 0.00097 2.66936 R16 1.91691 0.00011 -0.00339 0.00352 0.00013 1.91704 R17 2.61659 0.00017 0.00285 -0.00192 0.00093 2.61752 R18 1.91691 0.00011 -0.00339 0.00352 0.00013 1.91704 R19 2.31377 0.00031 -0.00068 0.00102 0.00034 2.31411 A1 2.09915 0.00004 0.00053 -0.00021 0.00032 2.09946 A2 2.09254 -0.00005 -0.00016 -0.00023 -0.00039 2.09215 A3 2.09150 0.00001 -0.00036 0.00044 0.00008 2.09157 A4 2.09915 0.00004 0.00053 -0.00021 0.00032 2.09946 A5 2.09254 -0.00005 -0.00016 -0.00023 -0.00039 2.09215 A6 2.09150 0.00001 -0.00036 0.00044 0.00008 2.09157 A7 2.08982 -0.00003 -0.00111 0.00064 -0.00048 2.08934 A8 2.12666 -0.00002 0.00010 -0.00029 -0.00018 2.12647 A9 2.06671 0.00006 0.00101 -0.00034 0.00067 2.06738 A10 2.09418 -0.00001 0.00061 -0.00044 0.00017 2.09435 A11 2.07854 -0.00010 0.00092 -0.00106 -0.00009 2.07845 A12 2.11006 0.00010 -0.00168 0.00154 -0.00023 2.10983 A13 2.09418 -0.00001 0.00061 -0.00044 0.00017 2.09435 A14 2.11006 0.00010 -0.00168 0.00154 -0.00023 2.10983 A15 2.07854 -0.00010 0.00092 -0.00106 -0.00009 2.07845 A16 2.08982 -0.00003 -0.00111 0.00064 -0.00048 2.08934 A17 2.12666 -0.00002 0.00010 -0.00029 -0.00018 2.12647 A18 2.06671 0.00006 0.00101 -0.00034 0.00067 2.06738 A19 2.01226 -0.00010 0.00356 -0.00407 -0.00061 2.01165 A20 2.17289 -0.00005 0.00069 -0.00051 0.00023 2.17312 A21 2.09801 0.00015 -0.00425 0.00460 0.00039 2.09841 A22 2.13880 -0.00005 -0.00382 0.00149 -0.00241 2.13640 A23 1.98467 -0.00028 0.00053 -0.00339 -0.00281 1.98186 A24 1.96829 0.00028 0.00495 -0.00201 0.00295 1.97125 A25 2.13880 -0.00005 -0.00382 0.00149 -0.00241 2.13640 A26 1.96829 0.00028 0.00495 -0.00201 0.00295 1.97125 A27 1.98467 -0.00028 0.00053 -0.00339 -0.00281 1.98186 A28 2.01226 -0.00010 0.00356 -0.00407 -0.00061 2.01165 A29 2.17289 -0.00005 0.00069 -0.00051 0.00023 2.17312 A30 2.09801 0.00015 -0.00425 0.00460 0.00039 2.09841 D1 0.00354 -0.00004 -0.00304 -0.00037 -0.00341 0.00014 D2 -3.13880 -0.00004 -0.00120 -0.00192 -0.00312 3.14127 D3 -3.13880 -0.00004 -0.00120 -0.00192 -0.00312 3.14127 D4 0.00205 -0.00005 0.00064 -0.00346 -0.00283 -0.00078 D5 0.00107 0.00003 0.00106 0.00108 0.00214 0.00321 D6 -3.13976 0.00002 0.00386 -0.00133 0.00252 -3.13725 D7 -3.13977 0.00003 -0.00078 0.00262 0.00185 -3.13792 D8 0.00258 0.00002 0.00202 0.00021 0.00223 0.00481 D9 0.00107 0.00003 0.00106 0.00108 0.00214 0.00321 D10 -3.13976 0.00002 0.00386 -0.00133 0.00252 -3.13725 D11 -3.13977 0.00003 -0.00078 0.00262 0.00185 -3.13792 D12 0.00258 0.00002 0.00202 0.00021 0.00223 0.00481 D13 -0.01024 -0.00000 0.00285 -0.00249 0.00036 -0.00989 D14 -3.12134 0.00004 0.00925 -0.00388 0.00536 -3.11598 D15 3.13062 0.00000 0.00015 -0.00016 -0.00001 3.13061 D16 0.01952 0.00004 0.00655 -0.00155 0.00499 0.02451 D17 0.01487 -0.00001 -0.00480 0.00319 -0.00160 0.01327 D18 3.12541 -0.00005 -0.01128 0.00457 -0.00669 3.11871 D19 3.12541 -0.00005 -0.01128 0.00457 -0.00669 3.11871 D20 -0.04724 -0.00010 -0.01776 0.00594 -0.01178 -0.05903 D21 -3.05979 0.00009 0.00945 -0.00095 0.00854 -3.05124 D22 0.07430 0.00010 0.00750 0.00266 0.01016 0.08446 D23 0.11259 0.00013 0.01587 -0.00232 0.01358 0.12618 D24 -3.03651 0.00014 0.01393 0.00129 0.01520 -3.02131 D25 -0.01024 -0.00000 0.00285 -0.00249 0.00036 -0.00989 D26 3.13062 0.00000 0.00015 -0.00016 -0.00001 3.13061 D27 -3.12134 0.00004 0.00925 -0.00388 0.00536 -3.11598 D28 0.01952 0.00004 0.00655 -0.00155 0.00499 0.02451 D29 0.11259 0.00013 0.01587 -0.00232 0.01358 0.12618 D30 -3.03651 0.00014 0.01393 0.00129 0.01520 -3.02131 D31 -3.05979 0.00009 0.00945 -0.00095 0.00854 -3.05124 D32 0.07430 0.00010 0.00750 0.00266 0.01016 0.08446 D33 -0.25584 -0.00022 -0.01257 -0.00560 -0.01820 -0.27404 D34 -2.72431 -0.00026 -0.01714 0.00135 -0.01583 -2.74013 D35 2.89291 -0.00023 -0.01072 -0.00901 -0.01974 2.87318 D36 0.42445 -0.00026 -0.01530 -0.00206 -0.01737 0.40708 D37 0.34963 0.00030 0.01104 0.01095 0.02194 0.37157 D38 2.82367 0.00014 0.01411 0.00356 0.01763 2.84131 D39 2.82367 0.00014 0.01411 0.00356 0.01763 2.84131 D40 -0.98547 -0.00002 0.01717 -0.00382 0.01332 -0.97214 D41 -0.25584 -0.00022 -0.01257 -0.00560 -0.01820 -0.27404 D42 2.89291 -0.00023 -0.01072 -0.00901 -0.01974 2.87318 D43 -2.72431 -0.00026 -0.01714 0.00135 -0.01583 -2.74013 D44 0.42445 -0.00026 -0.01530 -0.00206 -0.01737 0.40708 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.032750 0.001800 NO RMS Displacement 0.007075 0.001200 NO Predicted change in Energy=-3.335624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003783 -0.012307 -0.000029 2 6 0 0.003886 0.012275 1.401729 3 6 0 1.205007 0.019662 2.103203 4 6 0 2.416914 0.006337 1.403538 5 6 0 2.416777 -0.026453 -0.001838 6 6 0 1.204801 -0.029691 -0.701503 7 1 0 1.234044 -0.044827 -1.785924 8 6 0 3.689065 -0.011955 -0.763769 9 7 0 4.837914 -0.122682 0.002053 10 7 0 4.838767 0.082410 1.399647 11 6 0 3.689037 -0.018750 2.165469 12 8 0 3.766228 -0.114105 3.383881 13 1 0 5.663194 -0.295395 1.854287 14 1 0 5.665456 0.248248 -0.452587 15 8 0 3.767047 0.082754 -1.982181 16 1 0 1.234374 0.034554 3.187624 17 1 0 -0.938112 0.026052 1.942714 18 1 0 -0.938296 -0.018243 -0.541014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401974 0.000000 3 C 2.422302 1.390975 0.000000 4 C 2.791692 2.413036 1.399438 0.000000 5 C 2.413036 2.791692 2.429344 1.405759 0.000000 6 C 1.390975 2.422302 2.805141 2.429344 1.399438 7 H 2.168875 3.417262 3.889770 3.402126 2.140597 8 C 3.763589 4.274403 3.793557 2.513150 1.483059 9 N 4.835391 5.034395 4.199179 2.800366 2.423051 10 N 5.034395 4.835391 3.701776 2.423051 2.800366 11 C 4.274403 3.763589 2.485107 1.483059 2.513150 12 O 5.061343 4.254423 2.866685 2.399356 3.645791 13 H 5.962177 5.685704 4.476232 3.291284 3.749233 14 H 5.685704 5.962177 5.145865 3.749233 3.291284 15 O 4.254423 5.061343 4.822696 3.645791 2.399356 16 H 3.417262 2.168875 1.084920 2.140597 3.402126 17 H 2.159372 1.086376 2.149129 3.398131 3.878056 18 H 1.086376 2.159372 3.403979 3.878056 3.398131 6 7 8 9 10 6 C 0.000000 7 H 1.084920 0.000000 8 C 2.485107 2.659514 0.000000 9 N 3.701776 4.023779 1.385134 0.000000 10 N 4.199179 4.812284 2.451751 1.412562 0.000000 11 C 3.793557 4.652007 2.929245 2.451751 1.385134 12 O 4.822696 5.757050 4.149624 3.547583 2.264099 13 H 5.145865 5.738579 3.291160 2.035113 1.014452 14 H 4.476232 4.636927 2.017588 1.014452 2.035113 15 O 2.866685 2.543796 1.224573 2.264099 3.547583 16 H 3.889770 4.974180 4.652007 4.812284 4.023779 17 H 3.403979 4.315787 5.360715 6.095142 5.802623 18 H 2.149129 2.503911 4.632724 5.802623 6.095142 11 12 13 14 15 11 C 0.000000 12 O 1.224573 0.000000 13 H 2.017588 2.443563 0.000000 14 H 3.291160 4.296144 2.370068 0.000000 15 O 4.149624 5.369671 4.296144 2.443563 0.000000 16 H 2.659514 2.543796 4.636927 5.738579 5.757050 17 H 4.632724 4.922135 6.609719 7.028083 6.127523 18 H 5.360715 6.127523 7.028083 6.609719 4.922135 16 17 18 16 H 0.000000 17 H 2.503911 0.000000 18 H 4.315787 2.484123 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700976 0.003878 2.706894 2 6 0 0.700976 -0.003878 2.706894 3 6 0 1.402550 -0.007676 1.505814 4 6 0 0.702879 0.000183 0.293862 5 6 0 -0.702879 -0.000183 0.293862 6 6 0 -1.402550 0.007676 1.505814 7 1 0 -2.487027 0.017679 1.476509 8 6 0 -1.464150 0.037179 -0.978354 9 7 0 -0.700976 -0.086401 -2.127654 10 7 0 0.700976 0.086401 -2.127654 11 6 0 1.464150 -0.037179 -0.978354 12 8 0 2.680047 -0.160290 -1.055941 13 1 0 1.146860 -0.298356 -2.953645 14 1 0 -1.146860 0.298356 -2.953645 15 8 0 -2.680047 0.160290 -1.055941 16 1 0 2.487027 -0.017679 1.476509 17 1 0 1.242044 -0.006503 3.648941 18 1 0 -1.242044 0.006503 3.648941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115890 1.0817852 0.5938026 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9819763772 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.89D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000000 0.000000 0.002983 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) 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=257526591. 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) = -568.410959116 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 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 -0.000041603 0.000028705 0.000007257 2 6 -0.000041841 -0.000028358 -0.000007257 3 6 -0.000039563 0.000011553 -0.000074763 4 6 -0.000003025 0.000074056 -0.000035065 5 6 -0.000003641 -0.000074028 0.000035065 6 6 -0.000039658 -0.000011224 0.000074763 7 1 0.000004287 0.000012730 0.000005580 8 6 0.000328944 0.000592354 0.000076231 9 7 -0.000347884 -0.000519436 0.000139744 10 7 -0.000343548 0.000522314 -0.000139744 11 6 0.000324002 -0.000595072 -0.000076231 12 8 0.000011178 0.000179985 0.000095757 13 1 0.000099876 -0.000037686 0.000020059 14 1 0.000100186 0.000036854 -0.000020059 15 8 0.000009679 -0.000180072 -0.000095757 16 1 0.000004181 -0.000012765 -0.000005580 17 1 -0.000010711 0.000018000 -0.000006193 18 1 -0.000010860 -0.000017910 0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595072 RMS 0.000187188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217056 RMS 0.000068027 Search for a local minimum. Step number 4 out of a maximum of 103 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= -3.61D-05 DEPred=-3.34D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.4853D-01 2.2214D-01 Trust test= 1.08D+00 RLast= 7.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00716 0.01353 0.01494 0.01621 0.01742 Eigenvalues --- 0.01820 0.01990 0.02119 0.02121 0.02143 Eigenvalues --- 0.02155 0.02161 0.02173 0.02412 0.02668 Eigenvalues --- 0.12829 0.14224 0.15993 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22114 0.22703 0.24498 Eigenvalues --- 0.24711 0.24965 0.25000 0.26724 0.33111 Eigenvalues --- 0.33637 0.33682 0.35228 0.35231 0.35238 Eigenvalues --- 0.35395 0.35396 0.39306 0.42122 0.43084 Eigenvalues --- 0.44691 0.45615 0.46540 0.46928 0.48186 Eigenvalues --- 0.49887 0.92090 0.92712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.56229269D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67999 0.76012 -0.44011 Iteration 1 RMS(Cart)= 0.00145868 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 ClnCor: largest displacement from symmetrization is 2.71D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64935 -0.00005 0.00031 -0.00035 -0.00003 2.64931 R2 2.62856 0.00003 -0.00011 0.00012 0.00001 2.62858 R3 2.05295 0.00001 -0.00003 0.00004 0.00001 2.05296 R4 2.62856 0.00003 -0.00011 0.00012 0.00001 2.62858 R5 2.05295 0.00001 -0.00003 0.00004 0.00001 2.05296 R6 2.64455 0.00005 -0.00010 0.00014 0.00004 2.64459 R7 2.05020 -0.00001 0.00001 -0.00003 -0.00002 2.05018 R8 2.65650 -0.00002 -0.00011 0.00023 0.00012 2.65662 R9 2.80258 0.00011 -0.00015 0.00002 -0.00013 2.80245 R10 2.64455 0.00005 -0.00010 0.00014 0.00004 2.64459 R11 2.80258 0.00011 -0.00015 0.00002 -0.00013 2.80245 R12 2.05020 -0.00001 0.00001 -0.00003 -0.00002 2.05018 R13 2.61752 -0.00020 0.00141 -0.00140 0.00001 2.61753 R14 2.31411 0.00008 -0.00051 0.00059 0.00008 2.31419 R15 2.66936 -0.00012 0.00061 -0.00058 0.00004 2.66939 R16 1.91704 0.00010 -0.00207 0.00260 0.00053 1.91756 R17 2.61752 -0.00020 0.00141 -0.00140 0.00001 2.61753 R18 1.91704 0.00010 -0.00207 0.00260 0.00053 1.91756 R19 2.31411 0.00008 -0.00051 0.00059 0.00008 2.31419 A1 2.09946 -0.00003 0.00022 -0.00020 0.00001 2.09948 A2 2.09215 0.00000 0.00003 -0.00009 -0.00007 2.09208 A3 2.09157 0.00003 -0.00024 0.00030 0.00005 2.09163 A4 2.09946 -0.00003 0.00022 -0.00020 0.00001 2.09948 A5 2.09215 0.00000 0.00003 -0.00009 -0.00007 2.09208 A6 2.09157 0.00003 -0.00024 0.00030 0.00005 2.09163 A7 2.08934 0.00007 -0.00051 0.00053 0.00001 2.08935 A8 2.12647 -0.00003 0.00012 -0.00020 -0.00007 2.12640 A9 2.06738 -0.00004 0.00039 -0.00033 0.00006 2.06744 A10 2.09435 -0.00004 0.00031 -0.00034 -0.00002 2.09433 A11 2.07845 0.00006 0.00058 -0.00047 0.00015 2.07860 A12 2.10983 -0.00002 -0.00094 0.00085 -0.00014 2.10968 A13 2.09435 -0.00004 0.00031 -0.00034 -0.00002 2.09433 A14 2.10983 -0.00002 -0.00094 0.00085 -0.00014 2.10968 A15 2.07845 0.00006 0.00058 -0.00047 0.00015 2.07860 A16 2.08934 0.00007 -0.00051 0.00053 0.00001 2.08935 A17 2.12647 -0.00003 0.00012 -0.00020 -0.00007 2.12640 A18 2.06738 -0.00004 0.00039 -0.00033 0.00006 2.06744 A19 2.01165 -0.00007 0.00233 -0.00256 -0.00030 2.01135 A20 2.17312 0.00005 0.00034 -0.00012 0.00025 2.17336 A21 2.09841 0.00002 -0.00268 0.00266 0.00002 2.09842 A22 2.13640 0.00006 -0.00152 0.00076 -0.00080 2.13559 A23 1.98186 -0.00006 0.00122 -0.00195 -0.00069 1.98117 A24 1.97125 -0.00005 0.00202 -0.00184 0.00019 1.97143 A25 2.13640 0.00006 -0.00152 0.00076 -0.00080 2.13559 A26 1.97125 -0.00005 0.00202 -0.00184 0.00019 1.97143 A27 1.98186 -0.00006 0.00122 -0.00195 -0.00069 1.98117 A28 2.01165 -0.00007 0.00233 -0.00256 -0.00030 2.01135 A29 2.17312 0.00005 0.00034 -0.00012 0.00025 2.17336 A30 2.09841 0.00002 -0.00268 0.00266 0.00002 2.09842 D1 0.00014 -0.00000 -0.00073 0.00010 -0.00062 -0.00048 D2 3.14127 -0.00001 0.00028 -0.00092 -0.00064 3.14063 D3 3.14127 -0.00001 0.00028 -0.00092 -0.00064 3.14063 D4 -0.00078 -0.00001 0.00129 -0.00195 -0.00066 -0.00145 D5 0.00321 -0.00000 -0.00005 0.00035 0.00030 0.00351 D6 -3.13725 0.00001 0.00151 -0.00091 0.00059 -3.13665 D7 -3.13792 0.00000 -0.00106 0.00137 0.00032 -3.13760 D8 0.00481 0.00001 0.00050 0.00012 0.00061 0.00542 D9 0.00321 -0.00000 -0.00005 0.00035 0.00030 0.00351 D10 -3.13725 0.00001 0.00151 -0.00091 0.00059 -3.13665 D11 -3.13792 0.00000 -0.00106 0.00137 0.00032 -3.13760 D12 0.00481 0.00001 0.00050 0.00012 0.00061 0.00542 D13 -0.00989 0.00001 0.00159 -0.00124 0.00035 -0.00954 D14 -3.11598 0.00001 0.00383 -0.00281 0.00101 -3.11498 D15 3.13061 0.00000 0.00009 -0.00003 0.00006 3.13067 D16 0.02451 -0.00000 0.00233 -0.00160 0.00072 0.02524 D17 0.01327 -0.00002 -0.00236 0.00169 -0.00067 0.01260 D18 3.11871 -0.00001 -0.00462 0.00326 -0.00134 3.11738 D19 3.11871 -0.00001 -0.00462 0.00326 -0.00134 3.11738 D20 -0.05903 -0.00000 -0.00687 0.00483 -0.00201 -0.06103 D21 -3.05124 0.00004 0.00293 -0.00020 0.00277 -3.04847 D22 0.08446 -0.00011 0.00124 -0.00343 -0.00218 0.08228 D23 0.12618 0.00004 0.00516 -0.00175 0.00343 0.12961 D24 -3.02131 -0.00012 0.00348 -0.00499 -0.00152 -3.02282 D25 -0.00989 0.00001 0.00159 -0.00124 0.00035 -0.00954 D26 3.13061 0.00000 0.00009 -0.00003 0.00006 3.13067 D27 -3.11598 0.00001 0.00383 -0.00281 0.00101 -3.11498 D28 0.02451 -0.00000 0.00233 -0.00160 0.00072 0.02524 D29 0.12618 0.00004 0.00516 -0.00175 0.00343 0.12961 D30 -3.02131 -0.00012 0.00348 -0.00499 -0.00152 -3.02282 D31 -3.05124 0.00004 0.00293 -0.00020 0.00277 -3.04847 D32 0.08446 -0.00011 0.00124 -0.00343 -0.00218 0.08228 D33 -0.27404 -0.00013 -0.00171 -0.00485 -0.00659 -0.28063 D34 -2.74013 -0.00003 -0.00521 0.00056 -0.00468 -2.74481 D35 2.87318 0.00002 -0.00011 -0.00176 -0.00187 2.87131 D36 0.40708 0.00012 -0.00361 0.00366 0.00004 0.40712 D37 0.37157 0.00022 -0.00041 0.00918 0.00872 0.38029 D38 2.84131 0.00011 0.00281 0.00374 0.00652 2.84782 D39 2.84131 0.00011 0.00281 0.00374 0.00652 2.84782 D40 -0.97214 0.00001 0.00603 -0.00169 0.00431 -0.96783 D41 -0.27404 -0.00013 -0.00171 -0.00485 -0.00659 -0.28063 D42 2.87318 0.00002 -0.00011 -0.00176 -0.00187 2.87131 D43 -2.74013 -0.00003 -0.00521 0.00056 -0.00468 -2.74481 D44 0.40708 0.00012 -0.00361 0.00366 0.00004 0.40712 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008216 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-5.244331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003699 -0.012413 -0.000019 2 6 0 0.003803 0.012382 1.401719 3 6 0 1.204919 0.019501 2.103217 4 6 0 2.416861 0.006053 1.403577 5 6 0 2.416727 -0.026169 -0.001877 6 6 0 1.204715 -0.029529 -0.701517 7 1 0 1.233863 -0.044272 -1.785934 8 6 0 3.689034 -0.010081 -0.763611 9 7 0 4.837505 -0.124269 0.002279 10 7 0 4.838372 0.084001 1.399421 11 6 0 3.688991 -0.020624 2.165311 12 8 0 3.766492 -0.115024 3.383819 13 1 0 5.663911 -0.291053 1.854942 14 1 0 5.666138 0.243901 -0.453242 15 8 0 3.767319 0.083671 -1.982119 16 1 0 1.234189 0.034001 3.187634 17 1 0 -0.938233 0.026552 1.942636 18 1 0 -0.938421 -0.018742 -0.540936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401957 0.000000 3 C 2.422302 1.390982 0.000000 4 C 2.791733 2.413068 1.399458 0.000000 5 C 2.413068 2.791733 2.429400 1.405823 0.000000 6 C 1.390982 2.422302 2.805162 2.429400 1.399458 7 H 2.168827 3.417219 3.889781 3.402205 2.140643 8 C 3.763612 4.274353 3.793469 2.513043 1.482991 9 N 4.835100 5.034063 4.198844 2.800024 2.422768 10 N 5.034063 4.835100 3.701549 2.422768 2.800024 11 C 4.274353 3.763612 2.485171 1.482991 2.513043 12 O 5.061570 4.254737 2.867001 2.399484 3.645915 13 H 5.962929 5.686327 4.476683 3.291707 3.749953 14 H 5.686327 5.962929 5.146680 3.749953 3.291707 15 O 4.254737 5.061570 4.822860 3.645915 2.399484 16 H 3.417219 2.168827 1.084909 2.140643 3.402205 17 H 2.159320 1.086381 2.149171 3.398185 3.878101 18 H 1.086381 2.159320 3.403956 3.878101 3.398185 6 7 8 9 10 6 C 0.000000 7 H 1.084909 0.000000 8 C 2.485171 2.659733 0.000000 9 N 3.701549 4.023722 1.385139 0.000000 10 N 4.198844 4.812008 2.451232 1.412581 0.000000 11 C 3.793469 4.651940 2.928941 2.451232 1.385139 12 O 4.822860 5.757218 4.149481 3.547108 2.264150 13 H 5.146680 5.739530 3.291794 2.035467 1.014732 14 H 4.476683 4.637258 2.017368 1.014732 2.035467 15 O 2.867001 2.544259 1.224614 2.264150 3.547108 16 H 3.889781 4.974184 4.651940 4.812008 4.023722 17 H 3.403956 4.315698 5.360664 6.094824 5.802374 18 H 2.149171 2.503895 4.632818 5.802374 6.094824 11 12 13 14 15 11 C 0.000000 12 O 1.224614 0.000000 13 H 2.017368 2.443083 0.000000 14 H 3.291794 4.296571 2.369366 0.000000 15 O 4.149481 5.369616 4.296571 2.443083 0.000000 16 H 2.659733 2.544259 4.637258 5.739530 5.757218 17 H 4.632818 4.922548 6.610361 7.028882 6.127739 18 H 5.360664 6.127739 7.028882 6.610361 4.922548 16 17 18 16 H 0.000000 17 H 2.503895 0.000000 18 H 4.315698 2.483985 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700959 0.005153 2.706934 2 6 0 0.700959 -0.005153 2.706934 3 6 0 1.402541 -0.010601 1.505857 4 6 0 0.702910 -0.001487 0.293870 5 6 0 -0.702910 0.001487 0.293870 6 6 0 -1.402541 0.010601 1.505857 7 1 0 -2.486984 0.023132 1.476648 8 6 0 -1.463870 0.041933 -0.978359 9 7 0 -0.700959 -0.086615 -2.127296 10 7 0 0.700959 0.086615 -2.127296 11 6 0 1.463870 -0.041933 -0.978359 12 8 0 2.679641 -0.166486 -1.056253 13 1 0 1.147034 -0.296288 -2.954389 14 1 0 -1.147034 0.296288 -2.954389 15 8 0 -2.679641 0.166486 -1.056253 16 1 0 2.486984 -0.023132 1.476648 17 1 0 1.241964 -0.008448 3.649020 18 1 0 -1.241964 0.008448 3.649020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116419 1.0817741 0.5938197 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9841848229 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.90D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001114 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=257526591. 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) = -568.410963546 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0093 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 -0.000038356 0.000014233 -0.000000958 2 6 -0.000038474 -0.000013913 0.000000958 3 6 -0.000033379 -0.000037418 -0.000082600 4 6 -0.000053058 -0.000143896 -0.000075783 5 6 -0.000051858 0.000144332 0.000075783 6 6 -0.000033067 0.000037694 0.000082600 7 1 0.000012356 0.000008735 -0.000002759 8 6 0.000312141 0.000037705 -0.000046518 9 7 -0.000131263 -0.000305870 -0.000102486 10 7 -0.000128712 0.000306952 0.000102486 11 6 0.000311817 -0.000040302 0.000046518 12 8 -0.000007074 0.000022321 0.000022943 13 1 -0.000058793 0.000007917 -0.000139255 14 1 -0.000058857 -0.000007428 0.000139255 15 8 -0.000007260 -0.000022262 -0.000022943 16 1 0.000012283 -0.000008838 0.000002759 17 1 -0.000004199 0.000005778 -0.000000320 18 1 -0.000004247 -0.000005743 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312141 RMS 0.000103075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160451 RMS 0.000055179 Search for a local minimum. Step number 5 out of a maximum of 103 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= -4.43D-06 DEPred=-5.24D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9126D-02 Trust test= 8.45D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00552 0.01353 0.01494 0.01630 0.01778 Eigenvalues --- 0.01821 0.02113 0.02121 0.02141 0.02155 Eigenvalues --- 0.02160 0.02173 0.02417 0.02557 0.03484 Eigenvalues --- 0.13404 0.14212 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.22000 0.22079 0.22640 0.24498 Eigenvalues --- 0.24609 0.24963 0.24999 0.26755 0.33110 Eigenvalues --- 0.33495 0.33682 0.35231 0.35231 0.35395 Eigenvalues --- 0.35396 0.36919 0.39325 0.42122 0.43102 Eigenvalues --- 0.44716 0.45623 0.46540 0.46925 0.48185 Eigenvalues --- 0.49467 0.92090 0.92694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.93470791D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02378 -0.66119 -0.66486 0.30227 Iteration 1 RMS(Cart)= 0.00323911 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001307 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64931 -0.00004 -0.00025 0.00017 -0.00008 2.64923 R2 2.62858 0.00002 0.00009 -0.00004 0.00005 2.62862 R3 2.05296 0.00000 0.00003 -0.00002 0.00001 2.05298 R4 2.62858 0.00002 0.00009 -0.00004 0.00005 2.62862 R5 2.05296 0.00000 0.00003 -0.00002 0.00001 2.05298 R6 2.64459 0.00003 0.00010 -0.00001 0.00009 2.64468 R7 2.05018 0.00000 -0.00004 0.00004 0.00000 2.05018 R8 2.65662 -0.00003 0.00028 -0.00026 0.00004 2.65666 R9 2.80245 0.00015 -0.00027 0.00075 0.00048 2.80293 R10 2.64459 0.00003 0.00010 -0.00001 0.00009 2.64468 R11 2.80245 0.00015 -0.00027 0.00075 0.00048 2.80293 R12 2.05018 0.00000 -0.00004 0.00004 0.00000 2.05018 R13 2.61753 -0.00016 -0.00083 0.00055 -0.00028 2.61725 R14 2.31419 0.00002 0.00048 -0.00045 0.00003 2.31421 R15 2.66939 -0.00003 -0.00025 0.00027 0.00002 2.66941 R16 1.91756 -0.00011 0.00198 -0.00243 -0.00045 1.91712 R17 2.61753 -0.00016 -0.00083 0.00055 -0.00028 2.61725 R18 1.91756 -0.00011 0.00198 -0.00243 -0.00045 1.91712 R19 2.31419 0.00002 0.00048 -0.00045 0.00003 2.31421 A1 2.09948 -0.00003 -0.00009 -0.00006 -0.00015 2.09933 A2 2.09208 0.00001 -0.00014 0.00018 0.00003 2.09212 A3 2.09163 0.00002 0.00023 -0.00012 0.00011 2.09174 A4 2.09948 -0.00003 -0.00009 -0.00006 -0.00015 2.09933 A5 2.09208 0.00001 -0.00014 0.00018 0.00003 2.09212 A6 2.09163 0.00002 0.00023 -0.00012 0.00011 2.09174 A7 2.08935 0.00007 0.00029 0.00003 0.00033 2.08968 A8 2.12640 -0.00002 -0.00019 0.00007 -0.00012 2.12628 A9 2.06744 -0.00005 -0.00011 -0.00010 -0.00021 2.06722 A10 2.09433 -0.00004 -0.00021 0.00003 -0.00018 2.09414 A11 2.07860 0.00004 -0.00026 0.00063 0.00036 2.07895 A12 2.10968 -0.00000 0.00046 -0.00059 -0.00009 2.10959 A13 2.09433 -0.00004 -0.00021 0.00003 -0.00018 2.09414 A14 2.10968 -0.00000 0.00046 -0.00059 -0.00009 2.10959 A15 2.07860 0.00004 -0.00026 0.00063 0.00036 2.07895 A16 2.08935 0.00007 0.00029 0.00003 0.00033 2.08968 A17 2.12640 -0.00002 -0.00019 0.00007 -0.00012 2.12628 A18 2.06744 -0.00005 -0.00011 -0.00010 -0.00021 2.06722 A19 2.01135 -0.00007 -0.00199 0.00144 -0.00053 2.01082 A20 2.17336 0.00003 0.00005 0.00035 0.00039 2.17375 A21 2.09842 0.00005 0.00191 -0.00178 0.00012 2.09854 A22 2.13559 0.00006 -0.00012 -0.00094 -0.00109 2.13450 A23 1.98117 0.00001 -0.00195 0.00121 -0.00076 1.98041 A24 1.97143 -0.00012 -0.00077 -0.00072 -0.00149 1.96995 A25 2.13559 0.00006 -0.00012 -0.00094 -0.00109 2.13450 A26 1.97143 -0.00012 -0.00077 -0.00072 -0.00149 1.96995 A27 1.98117 0.00001 -0.00195 0.00121 -0.00076 1.98041 A28 2.01135 -0.00007 -0.00199 0.00144 -0.00053 2.01082 A29 2.17336 0.00003 0.00005 0.00035 0.00039 2.17375 A30 2.09842 0.00005 0.00191 -0.00178 0.00012 2.09854 D1 -0.00048 0.00001 -0.00062 0.00097 0.00034 -0.00014 D2 3.14063 0.00000 -0.00130 0.00097 -0.00033 3.14030 D3 3.14063 0.00000 -0.00130 0.00097 -0.00033 3.14030 D4 -0.00145 -0.00001 -0.00197 0.00097 -0.00100 -0.00244 D5 0.00351 -0.00000 0.00064 -0.00079 -0.00015 0.00336 D6 -3.13665 -0.00001 -0.00007 -0.00060 -0.00067 -3.13732 D7 -3.13760 0.00001 0.00132 -0.00079 0.00052 -3.13708 D8 0.00542 -0.00000 0.00060 -0.00061 0.00000 0.00542 D9 0.00351 -0.00000 0.00064 -0.00079 -0.00015 0.00336 D10 -3.13665 -0.00001 -0.00007 -0.00060 -0.00067 -3.13732 D11 -3.13760 0.00001 0.00132 -0.00079 0.00052 -3.13708 D12 0.00542 -0.00000 0.00060 -0.00061 0.00000 0.00542 D13 -0.00954 -0.00001 -0.00069 0.00045 -0.00024 -0.00978 D14 -3.11498 -0.00004 -0.00083 -0.00194 -0.00277 -3.11774 D15 3.13067 -0.00000 -0.00000 0.00027 0.00026 3.13093 D16 0.02524 -0.00003 -0.00014 -0.00212 -0.00226 0.02297 D17 0.01260 0.00002 0.00071 -0.00027 0.00043 0.01303 D18 3.11738 0.00005 0.00085 0.00218 0.00301 3.12039 D19 3.11738 0.00005 0.00085 0.00218 0.00301 3.12039 D20 -0.06103 0.00008 0.00098 0.00464 0.00559 -0.05544 D21 -3.04847 -0.00001 0.00205 -0.00036 0.00165 -3.04682 D22 0.08228 -0.00001 -0.00164 0.00040 -0.00123 0.08104 D23 0.12961 -0.00004 0.00191 -0.00279 -0.00089 0.12872 D24 -3.02282 -0.00004 -0.00177 -0.00202 -0.00378 -3.02661 D25 -0.00954 -0.00001 -0.00069 0.00045 -0.00024 -0.00978 D26 3.13067 -0.00000 -0.00000 0.00027 0.00026 3.13093 D27 -3.11498 -0.00004 -0.00083 -0.00194 -0.00277 -3.11774 D28 0.02524 -0.00003 -0.00014 -0.00212 -0.00226 0.02297 D29 0.12961 -0.00004 0.00191 -0.00279 -0.00089 0.12872 D30 -3.02282 -0.00004 -0.00177 -0.00202 -0.00378 -3.02661 D31 -3.04847 -0.00001 0.00205 -0.00036 0.00165 -3.04682 D32 0.08228 -0.00001 -0.00164 0.00040 -0.00123 0.08104 D33 -0.28063 -0.00006 -0.00817 -0.00045 -0.00860 -0.28922 D34 -2.74481 0.00005 -0.00347 0.00043 -0.00302 -2.74783 D35 2.87131 -0.00006 -0.00466 -0.00119 -0.00585 2.86546 D36 0.40712 0.00005 0.00004 -0.00032 -0.00027 0.40685 D37 0.38029 0.00014 0.01234 0.00173 0.01411 0.39440 D38 2.84782 0.00007 0.00726 0.00153 0.00882 2.85664 D39 2.84782 0.00007 0.00726 0.00153 0.00882 2.85664 D40 -0.96783 0.00000 0.00218 0.00132 0.00352 -0.96431 D41 -0.28063 -0.00006 -0.00817 -0.00045 -0.00860 -0.28922 D42 2.87131 -0.00006 -0.00466 -0.00119 -0.00585 2.86546 D43 -2.74481 0.00005 -0.00347 0.00043 -0.00302 -2.74783 D44 0.40712 0.00005 0.00004 -0.00032 -0.00027 0.40685 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015592 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-2.692814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003326 -0.010857 -0.000023 2 6 0 0.003417 0.010829 1.401723 3 6 0 1.204654 0.016595 2.103077 4 6 0 2.416774 0.004731 1.403616 5 6 0 2.416651 -0.024846 -0.001916 6 6 0 1.204475 -0.026622 -0.701377 7 1 0 1.233664 -0.039581 -1.785817 8 6 0 3.689343 -0.010876 -0.763547 9 7 0 4.836878 -0.128625 0.002938 10 7 0 4.837781 0.088361 1.398762 11 6 0 3.689306 -0.019832 2.165247 12 8 0 3.767618 -0.112497 3.383852 13 1 0 5.664427 -0.282806 1.854933 14 1 0 5.666585 0.235650 -0.453233 15 8 0 3.768424 0.081134 -1.982152 16 1 0 1.233950 0.029312 3.187517 17 1 0 -0.938609 0.024270 1.942691 18 1 0 -0.938778 -0.016456 -0.540991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401913 0.000000 3 C 2.422184 1.391008 0.000000 4 C 2.791984 2.413366 1.399507 0.000000 5 C 2.413366 2.791984 2.429331 1.405844 0.000000 6 C 1.391008 2.422184 2.804788 2.429331 1.399507 7 H 2.168782 3.417083 3.889408 3.402087 2.140555 8 C 3.764265 4.274917 3.793675 2.513220 1.483247 9 N 4.834987 5.033726 4.198181 2.799391 2.422456 10 N 5.033726 4.834987 3.701462 2.422456 2.799391 11 C 4.274917 3.764265 2.485696 1.483247 2.513220 12 O 5.062690 4.255967 2.868071 2.399970 3.646398 13 H 5.963462 5.686709 4.476694 3.291446 3.749998 14 H 5.686709 5.963462 5.146992 3.749998 3.291446 15 O 4.255967 5.062690 4.823502 3.646398 2.399970 16 H 3.417083 2.168782 1.084910 2.140555 3.402087 17 H 2.159308 1.086388 2.149270 3.398467 3.878360 18 H 1.086388 2.159308 3.403894 3.878360 3.398467 6 7 8 9 10 6 C 0.000000 7 H 1.084910 0.000000 8 C 2.485696 2.660117 0.000000 9 N 3.701462 4.023770 1.384991 0.000000 10 N 4.198181 4.811192 2.450375 1.412589 0.000000 11 C 3.793675 4.652040 2.928808 2.450375 1.384991 12 O 4.823502 5.757752 4.149382 3.546006 2.264106 13 H 5.146992 5.739850 3.291100 2.034328 1.014495 14 H 4.476694 4.637059 2.016570 1.014495 2.034328 15 O 2.868071 2.545217 1.224630 2.264106 3.546006 16 H 3.889408 4.973811 4.652040 4.811192 4.023770 17 H 3.403894 4.315624 5.361240 6.094446 5.802297 18 H 2.149270 2.503923 4.633473 5.802297 6.094446 11 12 13 14 15 11 C 0.000000 12 O 1.224630 0.000000 13 H 2.016570 2.442229 0.000000 14 H 3.291100 4.295404 2.365677 0.000000 15 O 4.149382 5.369496 4.295404 2.442229 0.000000 16 H 2.660117 2.545217 4.637059 5.739850 5.757752 17 H 4.633473 4.923842 6.610755 7.029489 6.128930 18 H 5.361240 6.128930 7.029489 6.610755 4.923842 16 17 18 16 H 0.000000 17 H 2.503923 0.000000 18 H 4.315624 2.484015 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700879 0.010404 2.707365 2 6 0 0.700879 -0.010404 2.707365 3 6 0 1.402238 -0.020900 1.506161 4 6 0 0.702892 -0.006517 0.294003 5 6 0 -0.702892 0.006517 0.294003 6 6 0 -1.402238 0.020900 1.506161 7 1 0 -2.486568 0.040935 1.476918 8 6 0 -1.463588 0.048859 -0.978620 9 7 0 -0.700879 -0.087292 -2.126635 10 7 0 0.700879 0.087292 -2.126635 11 6 0 1.463588 -0.048859 -0.978620 12 8 0 2.678835 -0.178089 -1.057317 13 1 0 1.145696 -0.294089 -2.954819 14 1 0 -1.145696 0.294089 -2.954819 15 8 0 -2.678835 0.178089 -1.057317 16 1 0 2.486568 -0.040935 1.476918 17 1 0 1.241887 -0.017284 3.649438 18 1 0 -1.241887 0.017284 3.649438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3117727 1.0815462 0.5937781 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9791123010 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.90D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002431 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=257526591. 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) = -568.410967754 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 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 0.000004584 -0.000013879 -0.000006175 2 6 0.000004699 0.000013841 0.000006175 3 6 0.000026187 -0.000022612 -0.000013678 4 6 -0.000029239 -0.000100175 -0.000026278 5 6 -0.000028405 0.000100415 0.000026278 6 6 0.000026375 0.000022394 0.000013678 7 1 0.000006194 -0.000001842 -0.000013633 8 6 0.000037817 -0.000020232 -0.000126455 9 7 -0.000099480 -0.000181755 -0.000191469 10 7 -0.000097964 0.000182577 0.000191469 11 6 0.000037984 0.000019916 0.000126455 12 8 -0.000064586 0.000021955 -0.000027005 13 1 0.000107313 -0.000070882 0.000028614 14 1 0.000107899 0.000069987 -0.000028614 15 8 -0.000064766 -0.000021417 0.000027005 16 1 0.000006209 0.000001790 0.000013633 17 1 0.000009503 -0.000020651 0.000007271 18 1 0.000009675 0.000020571 -0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191469 RMS 0.000070495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291920 RMS 0.000044624 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.21D-06 DEPred=-2.69D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 8.4853D-01 8.1002D-02 Trust test= 1.56D+00 RLast= 2.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00552 0.01354 0.01461 0.01494 0.01779 Eigenvalues --- 0.01822 0.02121 0.02121 0.02140 0.02155 Eigenvalues --- 0.02165 0.02173 0.02279 0.02430 0.03594 Eigenvalues --- 0.12899 0.14186 0.15993 0.16000 0.16000 Eigenvalues --- 0.16023 0.22000 0.22034 0.22620 0.24499 Eigenvalues --- 0.24575 0.24967 0.24998 0.26862 0.33106 Eigenvalues --- 0.33517 0.33682 0.35161 0.35231 0.35244 Eigenvalues --- 0.35395 0.35407 0.39732 0.42121 0.43888 Eigenvalues --- 0.45431 0.46274 0.46540 0.47115 0.48184 Eigenvalues --- 0.50556 0.92090 0.93065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.66725091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49772 -0.50763 -0.03113 0.01302 0.02803 Iteration 1 RMS(Cart)= 0.00189198 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64923 0.00001 -0.00006 0.00009 0.00003 2.64927 R2 2.62862 -0.00001 0.00003 -0.00005 -0.00002 2.62860 R3 2.05298 -0.00000 0.00001 -0.00002 -0.00002 2.05296 R4 2.62862 -0.00001 0.00003 -0.00005 -0.00002 2.62860 R5 2.05298 -0.00000 0.00001 -0.00002 -0.00002 2.05296 R6 2.64468 -0.00004 0.00005 -0.00015 -0.00010 2.64459 R7 2.05018 0.00001 0.00001 0.00004 0.00005 2.05023 R8 2.65666 0.00001 -0.00001 0.00003 0.00001 2.65667 R9 2.80293 0.00000 0.00035 -0.00027 0.00009 2.80302 R10 2.64468 -0.00004 0.00005 -0.00015 -0.00010 2.64459 R11 2.80293 0.00000 0.00035 -0.00027 0.00009 2.80302 R12 2.05018 0.00001 0.00001 0.00004 0.00005 2.05023 R13 2.61725 0.00004 -0.00029 0.00038 0.00009 2.61735 R14 2.31421 -0.00003 0.00003 -0.00007 -0.00005 2.31417 R15 2.66941 0.00029 -0.00009 0.00097 0.00088 2.67029 R16 1.91712 0.00013 -0.00010 0.00049 0.00038 1.91750 R17 2.61725 0.00004 -0.00029 0.00038 0.00009 2.61735 R18 1.91712 0.00013 -0.00010 0.00049 0.00038 1.91750 R19 2.31421 -0.00003 0.00003 -0.00007 -0.00005 2.31417 A1 2.09933 -0.00000 -0.00011 0.00008 -0.00002 2.09930 A2 2.09212 0.00001 0.00004 0.00005 0.00009 2.09221 A3 2.09174 -0.00001 0.00007 -0.00013 -0.00007 2.09167 A4 2.09933 -0.00000 -0.00011 0.00008 -0.00002 2.09930 A5 2.09212 0.00001 0.00004 0.00005 0.00009 2.09221 A6 2.09174 -0.00001 0.00007 -0.00013 -0.00007 2.09167 A7 2.08968 -0.00000 0.00023 -0.00020 0.00003 2.08971 A8 2.12628 0.00001 -0.00005 0.00009 0.00004 2.12632 A9 2.06722 -0.00000 -0.00017 0.00011 -0.00006 2.06716 A10 2.09414 0.00000 -0.00012 0.00012 -0.00000 2.09414 A11 2.07895 -0.00006 0.00014 -0.00028 -0.00014 2.07881 A12 2.10959 0.00006 0.00003 0.00017 0.00020 2.10979 A13 2.09414 0.00000 -0.00012 0.00012 -0.00000 2.09414 A14 2.10959 0.00006 0.00003 0.00017 0.00020 2.10979 A15 2.07895 -0.00006 0.00014 -0.00028 -0.00014 2.07881 A16 2.08968 -0.00000 0.00023 -0.00020 0.00003 2.08971 A17 2.12628 0.00001 -0.00005 0.00009 0.00004 2.12632 A18 2.06722 -0.00000 -0.00017 0.00011 -0.00006 2.06716 A19 2.01082 -0.00005 -0.00037 0.00004 -0.00033 2.01048 A20 2.17375 -0.00005 0.00015 -0.00029 -0.00014 2.17361 A21 2.09854 0.00010 0.00020 0.00025 0.00045 2.09899 A22 2.13450 -0.00001 -0.00029 -0.00018 -0.00047 2.13403 A23 1.98041 0.00002 -0.00027 -0.00003 -0.00032 1.98010 A24 1.96995 -0.00002 -0.00105 0.00036 -0.00069 1.96925 A25 2.13450 -0.00001 -0.00029 -0.00018 -0.00047 2.13403 A26 1.96995 -0.00002 -0.00105 0.00036 -0.00069 1.96925 A27 1.98041 0.00002 -0.00027 -0.00003 -0.00032 1.98010 A28 2.01082 -0.00005 -0.00037 0.00004 -0.00033 2.01048 A29 2.17375 -0.00005 0.00015 -0.00029 -0.00014 2.17361 A30 2.09854 0.00010 0.00020 0.00025 0.00045 2.09899 D1 -0.00014 0.00001 0.00043 0.00023 0.00066 0.00052 D2 3.14030 0.00001 0.00002 0.00053 0.00054 3.14084 D3 3.14030 0.00001 0.00002 0.00053 0.00054 3.14084 D4 -0.00244 0.00001 -0.00040 0.00082 0.00043 -0.00202 D5 0.00336 -0.00001 -0.00020 -0.00015 -0.00035 0.00301 D6 -3.13732 -0.00001 -0.00059 -0.00013 -0.00072 -3.13804 D7 -3.13708 -0.00000 0.00021 -0.00045 -0.00024 -3.13731 D8 0.00542 -0.00001 -0.00017 -0.00043 -0.00061 0.00482 D9 0.00336 -0.00001 -0.00020 -0.00015 -0.00035 0.00301 D10 -3.13732 -0.00001 -0.00059 -0.00013 -0.00072 -3.13804 D11 -3.13708 -0.00000 0.00021 -0.00045 -0.00024 -3.13731 D12 0.00542 -0.00001 -0.00017 -0.00043 -0.00061 0.00482 D13 -0.00978 -0.00001 -0.00025 -0.00001 -0.00026 -0.01004 D14 -3.11774 -0.00003 -0.00196 -0.00010 -0.00206 -3.11980 D15 3.13093 -0.00000 0.00013 -0.00002 0.00010 3.13103 D16 0.02297 -0.00002 -0.00159 -0.00011 -0.00170 0.02127 D17 0.01303 0.00001 0.00047 0.00009 0.00056 0.01359 D18 3.12039 0.00003 0.00222 0.00017 0.00239 3.12278 D19 3.12039 0.00003 0.00222 0.00017 0.00239 3.12278 D20 -0.05544 0.00005 0.00397 0.00025 0.00422 -0.05123 D21 -3.04682 -0.00001 0.00008 -0.00009 -0.00001 -3.04683 D22 0.08104 -0.00000 -0.00130 -0.00001 -0.00131 0.07974 D23 0.12872 -0.00002 -0.00164 -0.00018 -0.00183 0.12689 D24 -3.02661 -0.00002 -0.00302 -0.00010 -0.00312 -3.02973 D25 -0.00978 -0.00001 -0.00025 -0.00001 -0.00026 -0.01004 D26 3.13093 -0.00000 0.00013 -0.00002 0.00010 3.13103 D27 -3.11774 -0.00003 -0.00196 -0.00010 -0.00206 -3.11980 D28 0.02297 -0.00002 -0.00159 -0.00011 -0.00170 0.02127 D29 0.12872 -0.00002 -0.00164 -0.00018 -0.00183 0.12689 D30 -3.02661 -0.00002 -0.00302 -0.00010 -0.00312 -3.02973 D31 -3.04682 -0.00001 0.00008 -0.00009 -0.00001 -3.04683 D32 0.08104 -0.00000 -0.00130 -0.00001 -0.00131 0.07974 D33 -0.28922 -0.00001 -0.00299 0.00013 -0.00285 -0.29208 D34 -2.74783 0.00003 -0.00015 -0.00023 -0.00037 -2.74820 D35 2.86546 -0.00001 -0.00167 0.00006 -0.00161 2.86385 D36 0.40685 0.00003 0.00116 -0.00030 0.00087 0.40772 D37 0.39440 0.00004 0.00562 -0.00013 0.00549 0.39989 D38 2.85664 0.00001 0.00306 0.00008 0.00315 2.85979 D39 2.85664 0.00001 0.00306 0.00008 0.00315 2.85979 D40 -0.96431 -0.00001 0.00051 0.00030 0.00081 -0.96350 D41 -0.28922 -0.00001 -0.00299 0.00013 -0.00285 -0.29208 D42 2.86546 -0.00001 -0.00167 0.00006 -0.00161 2.86385 D43 -2.74783 0.00003 -0.00015 -0.00023 -0.00037 -2.74820 D44 0.40685 0.00003 0.00116 -0.00030 0.00087 0.40772 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006433 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-8.249294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003374 -0.009678 -0.000049 2 6 0 0.003455 0.009650 1.401749 3 6 0 1.204696 0.014633 2.103080 4 6 0 2.416776 0.003918 1.403636 5 6 0 2.416660 -0.024034 -0.001936 6 6 0 1.204533 -0.024660 -0.701380 7 1 0 1.233794 -0.036472 -1.785857 8 6 0 3.689305 -0.011872 -0.763766 9 7 0 4.836587 -0.130675 0.003024 10 7 0 4.837507 0.090414 1.398677 11 6 0 3.689276 -0.018835 2.165466 12 8 0 3.767331 -0.109602 3.384207 13 1 0 5.664743 -0.279404 1.855325 14 1 0 5.666872 0.232246 -0.453625 15 8 0 3.768112 0.078241 -1.982507 16 1 0 1.234054 0.026201 3.187557 17 1 0 -0.938519 0.021980 1.942818 18 1 0 -0.938669 -0.014168 -0.541118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401931 0.000000 3 C 2.422172 1.390997 0.000000 4 C 2.791958 2.413329 1.399455 0.000000 5 C 2.413329 2.791958 2.429289 1.405851 0.000000 6 C 1.390997 2.422172 2.804736 2.429289 1.399455 7 H 2.168815 3.417118 3.889382 3.402050 2.140491 8 C 3.764220 4.274975 3.793783 2.513407 1.483293 9 N 4.834728 5.033418 4.197855 2.799163 2.422281 10 N 5.033418 4.834728 3.701249 2.422281 2.799163 11 C 4.274975 3.764220 2.485588 1.483293 2.513407 12 O 5.062661 4.255716 2.867719 2.399905 3.646587 13 H 5.963745 5.686780 4.476590 3.291440 3.750290 14 H 5.686780 5.963745 5.147340 3.750290 3.291440 15 O 4.255716 5.062661 4.823605 3.646587 2.399905 16 H 3.417118 2.168815 1.084935 2.140491 3.402050 17 H 2.159374 1.086380 2.149211 3.398389 3.878326 18 H 1.086380 2.159374 3.403914 3.878326 3.398389 6 7 8 9 10 6 C 0.000000 7 H 1.084935 0.000000 8 C 2.485588 2.659851 0.000000 9 N 3.701249 4.023567 1.385041 0.000000 10 N 4.197855 4.810832 2.450508 1.413056 0.000000 11 C 3.793783 4.652167 2.929241 2.450508 1.385041 12 O 4.823605 5.757926 4.149858 3.546287 2.264423 13 H 5.147340 5.740255 3.291438 2.034449 1.014698 14 H 4.476590 4.636727 2.016570 1.014698 2.034449 15 O 2.867719 2.544524 1.224606 2.264423 3.546287 16 H 3.889382 4.973809 4.652167 4.810832 4.023567 17 H 3.403914 4.315712 5.361296 6.094092 5.802004 18 H 2.149211 2.503891 4.633327 5.802004 6.094092 11 12 13 14 15 11 C 0.000000 12 O 1.224606 0.000000 13 H 2.016570 2.442639 0.000000 14 H 3.291438 4.295820 2.364961 0.000000 15 O 4.149858 5.370000 4.295820 2.442639 0.000000 16 H 2.659851 2.544524 4.636727 5.740255 5.757926 17 H 4.633327 4.923407 6.610715 7.029818 6.128924 18 H 5.361296 6.128924 7.029818 6.610715 4.923407 16 17 18 16 H 0.000000 17 H 2.503891 0.000000 18 H 4.315712 2.484198 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700868 0.011677 2.707239 2 6 0 0.700868 -0.011677 2.707239 3 6 0 1.402179 -0.023050 1.506029 4 6 0 0.702886 -0.007425 0.293915 5 6 0 -0.702886 0.007425 0.293915 6 6 0 -1.402179 0.023050 1.506029 7 1 0 -2.486508 0.044379 1.476719 8 6 0 -1.463832 0.048066 -0.978669 9 7 0 -0.700868 -0.089251 -2.126436 10 7 0 0.700868 0.089251 -2.126436 11 6 0 1.463832 -0.048066 -0.978669 12 8 0 2.679254 -0.175567 -1.057101 13 1 0 1.146152 -0.290853 -2.955203 14 1 0 -1.146152 0.290853 -2.955203 15 8 0 -2.679254 0.175567 -1.057101 16 1 0 2.486508 -0.044379 1.476719 17 1 0 1.241942 -0.019742 3.649256 18 1 0 -1.241942 0.019742 3.649256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115510 1.0817060 0.5937718 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9705217317 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.89D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000180 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=257526591. 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) = -568.410968726 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0093 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 -0.000006294 -0.000011430 0.000015854 2 6 -0.000006198 0.000011482 -0.000015854 3 6 0.000007149 -0.000008425 0.000018618 4 6 0.000001769 -0.000022957 -0.000025938 5 6 0.000001960 0.000022941 0.000025938 6 6 0.000007219 0.000008365 -0.000018618 7 1 0.000000098 -0.000004034 0.000004121 8 6 -0.000078836 -0.000024590 -0.000046202 9 7 0.000087453 -0.000034110 -0.000152734 10 7 0.000087734 0.000033381 0.000152734 11 6 -0.000078629 0.000025246 0.000046202 12 8 0.000010375 0.000000080 -0.000048170 13 1 -0.000021483 -0.000002183 -0.000037529 14 1 -0.000021464 0.000002361 0.000037529 15 8 0.000010374 -0.000000167 0.000048170 16 1 0.000000132 0.000004033 -0.000004121 17 1 -0.000000723 -0.000010197 0.000000410 18 1 -0.000000638 0.000010203 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152734 RMS 0.000042000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113380 RMS 0.000019066 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.72D-07 DEPred=-8.25D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00554 0.01195 0.01354 0.01494 0.01778 Eigenvalues --- 0.01822 0.02087 0.02121 0.02142 0.02155 Eigenvalues --- 0.02160 0.02173 0.02235 0.02436 0.03710 Eigenvalues --- 0.12889 0.14174 0.15992 0.16000 0.16000 Eigenvalues --- 0.16024 0.22000 0.22020 0.22750 0.24500 Eigenvalues --- 0.24828 0.24969 0.24998 0.28228 0.33105 Eigenvalues --- 0.33682 0.34028 0.35231 0.35233 0.35395 Eigenvalues --- 0.35411 0.37477 0.39686 0.42121 0.43283 Eigenvalues --- 0.45151 0.45819 0.46540 0.47145 0.48184 Eigenvalues --- 0.51741 0.92090 0.93511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.45143312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05573 0.00227 -0.10951 0.04015 0.00715 RFO-DIIS coefs: 0.00422 Iteration 1 RMS(Cart)= 0.00031215 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 3.51D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64927 -0.00001 -0.00000 -0.00002 -0.00002 2.64924 R2 2.62860 0.00001 0.00000 0.00002 0.00002 2.62863 R3 2.05296 0.00000 -0.00000 0.00000 0.00000 2.05296 R4 2.62860 0.00001 0.00000 0.00002 0.00002 2.62863 R5 2.05296 0.00000 -0.00000 0.00000 0.00000 2.05296 R6 2.64459 0.00000 -0.00000 0.00001 0.00001 2.64459 R7 2.05023 -0.00000 0.00001 -0.00001 -0.00001 2.05022 R8 2.65667 -0.00001 -0.00001 -0.00004 -0.00006 2.65662 R9 2.80302 -0.00000 0.00006 -0.00006 0.00001 2.80302 R10 2.64459 0.00000 -0.00000 0.00001 0.00001 2.64459 R11 2.80302 -0.00000 0.00006 -0.00006 0.00001 2.80302 R12 2.05023 -0.00000 0.00001 -0.00001 -0.00001 2.05022 R13 2.61735 0.00005 -0.00004 0.00013 0.00009 2.61744 R14 2.31417 -0.00005 -0.00000 -0.00004 -0.00005 2.31412 R15 2.67029 0.00011 0.00003 0.00028 0.00031 2.67060 R16 1.91750 -0.00003 -0.00001 -0.00005 -0.00007 1.91743 R17 2.61735 0.00005 -0.00004 0.00013 0.00009 2.61744 R18 1.91750 -0.00003 -0.00001 -0.00005 -0.00007 1.91743 R19 2.31417 -0.00005 -0.00000 -0.00004 -0.00005 2.31412 A1 2.09930 0.00000 -0.00002 0.00001 -0.00000 2.09930 A2 2.09221 -0.00000 0.00002 -0.00001 0.00000 2.09221 A3 2.09167 -0.00000 0.00000 -0.00000 0.00000 2.09167 A4 2.09930 0.00000 -0.00002 0.00001 -0.00000 2.09930 A5 2.09221 -0.00000 0.00002 -0.00001 0.00000 2.09221 A6 2.09167 -0.00000 0.00000 -0.00000 0.00000 2.09167 A7 2.08971 -0.00000 0.00003 -0.00004 -0.00000 2.08970 A8 2.12632 0.00000 0.00000 0.00001 0.00001 2.12633 A9 2.06716 0.00000 -0.00003 0.00003 -0.00001 2.06715 A10 2.09414 0.00000 -0.00002 0.00002 0.00001 2.09415 A11 2.07881 -0.00001 0.00000 -0.00003 -0.00003 2.07878 A12 2.10979 0.00001 0.00003 0.00001 0.00003 2.10982 A13 2.09414 0.00000 -0.00002 0.00002 0.00001 2.09415 A14 2.10979 0.00001 0.00003 0.00001 0.00003 2.10982 A15 2.07881 -0.00001 0.00000 -0.00003 -0.00003 2.07878 A16 2.08971 -0.00000 0.00003 -0.00004 -0.00000 2.08970 A17 2.12632 0.00000 0.00000 0.00001 0.00001 2.12633 A18 2.06716 0.00000 -0.00003 0.00003 -0.00001 2.06715 A19 2.01048 0.00002 -0.00005 0.00010 0.00005 2.01053 A20 2.17361 0.00001 -0.00000 0.00002 0.00001 2.17362 A21 2.09899 -0.00003 0.00005 -0.00011 -0.00006 2.09893 A22 2.13403 -0.00003 0.00000 -0.00012 -0.00012 2.13391 A23 1.98010 0.00003 0.00000 0.00005 0.00005 1.98015 A24 1.96925 -0.00001 -0.00020 -0.00007 -0.00027 1.96898 A25 2.13403 -0.00003 0.00000 -0.00012 -0.00012 2.13391 A26 1.96925 -0.00001 -0.00020 -0.00007 -0.00027 1.96898 A27 1.98010 0.00003 0.00000 0.00005 0.00005 1.98015 A28 2.01048 0.00002 -0.00005 0.00010 0.00005 2.01053 A29 2.17361 0.00001 -0.00000 0.00002 0.00001 2.17362 A30 2.09899 -0.00003 0.00005 -0.00011 -0.00006 2.09893 D1 0.00052 0.00000 0.00014 0.00001 0.00015 0.00067 D2 3.14084 0.00000 0.00009 0.00015 0.00023 3.14108 D3 3.14084 0.00000 0.00009 0.00015 0.00023 3.14108 D4 -0.00202 0.00001 0.00003 0.00028 0.00031 -0.00170 D5 0.00301 -0.00000 -0.00007 0.00001 -0.00007 0.00294 D6 -3.13804 -0.00000 -0.00016 -0.00004 -0.00020 -3.13825 D7 -3.13731 -0.00000 -0.00002 -0.00013 -0.00015 -3.13746 D8 0.00482 -0.00001 -0.00010 -0.00018 -0.00028 0.00453 D9 0.00301 -0.00000 -0.00007 0.00001 -0.00007 0.00294 D10 -3.13804 -0.00000 -0.00016 -0.00004 -0.00020 -3.13825 D11 -3.13731 -0.00000 -0.00002 -0.00013 -0.00015 -3.13746 D12 0.00482 -0.00001 -0.00010 -0.00018 -0.00028 0.00453 D13 -0.01004 -0.00000 -0.00007 -0.00004 -0.00010 -0.01014 D14 -3.11980 -0.00001 -0.00044 0.00003 -0.00041 -3.12021 D15 3.13103 0.00000 0.00002 0.00001 0.00003 3.13106 D16 0.02127 -0.00000 -0.00036 0.00007 -0.00028 0.02099 D17 0.01359 0.00001 0.00014 0.00005 0.00019 0.01378 D18 3.12278 0.00001 0.00052 -0.00001 0.00050 3.12328 D19 3.12278 0.00001 0.00052 -0.00001 0.00050 3.12328 D20 -0.05123 0.00001 0.00090 -0.00008 0.00082 -0.05041 D21 -3.04683 0.00000 -0.00020 0.00004 -0.00016 -3.04699 D22 0.07974 0.00001 -0.00019 0.00002 -0.00017 0.07957 D23 0.12689 -0.00000 -0.00058 0.00011 -0.00047 0.12642 D24 -3.02973 0.00000 -0.00057 0.00009 -0.00048 -3.03021 D25 -0.01004 -0.00000 -0.00007 -0.00004 -0.00010 -0.01014 D26 3.13103 0.00000 0.00002 0.00001 0.00003 3.13106 D27 -3.11980 -0.00001 -0.00044 0.00003 -0.00041 -3.12021 D28 0.02127 -0.00000 -0.00036 0.00007 -0.00028 0.02099 D29 0.12689 -0.00000 -0.00058 0.00011 -0.00047 0.12642 D30 -3.02973 0.00000 -0.00057 0.00009 -0.00048 -3.03021 D31 -3.04683 0.00000 -0.00020 0.00004 -0.00016 -3.04699 D32 0.07974 0.00001 -0.00019 0.00002 -0.00017 0.07957 D33 -0.29208 -0.00000 -0.00004 -0.00012 -0.00016 -0.29223 D34 -2.74820 0.00002 0.00032 0.00013 0.00045 -2.74775 D35 2.86385 -0.00001 -0.00005 -0.00010 -0.00015 2.86370 D36 0.40772 0.00001 0.00032 0.00014 0.00046 0.40818 D37 0.39989 -0.00000 0.00036 0.00010 0.00047 0.40035 D38 2.85979 -0.00000 0.00007 -0.00010 -0.00003 2.85976 D39 2.85979 -0.00000 0.00007 -0.00010 -0.00003 2.85976 D40 -0.96350 -0.00001 -0.00022 -0.00030 -0.00052 -0.96402 D41 -0.29208 -0.00000 -0.00004 -0.00012 -0.00016 -0.29223 D42 2.86385 -0.00001 -0.00005 -0.00010 -0.00015 2.86370 D43 -2.74820 0.00002 0.00032 0.00013 0.00045 -2.74775 D44 0.40772 0.00001 0.00032 0.00014 0.00046 0.40818 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-7.231479D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.391 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3995 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4059 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(8,9) 1.385 -DE/DX = 0.0001 ! ! R14 R(8,15) 1.2246 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4131 -DE/DX = 0.0001 ! ! R16 R(9,14) 1.0147 -DE/DX = 0.0 ! ! R17 R(10,11) 1.385 -DE/DX = 0.0001 ! ! R18 R(10,13) 1.0147 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2246 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2812 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.8748 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8439 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2812 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8748 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.8439 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7314 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.8291 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.4395 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9854 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.882 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9854 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.882 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.107 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7314 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.8291 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4395 -DE/DX = 0.0 ! ! A19 A(5,8,9) 115.1921 -DE/DX = 0.0 ! ! A20 A(5,8,15) 124.5389 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.2634 -DE/DX = 0.0 ! ! A22 A(8,9,10) 122.2709 -DE/DX = 0.0 ! ! A23 A(8,9,14) 113.4511 -DE/DX = 0.0 ! ! A24 A(10,9,14) 112.83 -DE/DX = 0.0 ! ! A25 A(9,10,11) 122.2709 -DE/DX = 0.0 ! ! A26 A(9,10,13) 112.83 -DE/DX = 0.0 ! ! A27 A(11,10,13) 113.4511 -DE/DX = 0.0 ! ! A28 A(4,11,10) 115.1921 -DE/DX = 0.0 ! ! A29 A(4,11,12) 124.5389 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0298 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9571 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 179.9571 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -0.1155 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1725 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7967 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) -179.7549 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.2759 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1725 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -179.7967 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7549 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.2759 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5752 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.7513 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 179.395 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 1.2189 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7787 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.9219 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 178.9219 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -2.935 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) -174.5707 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 4.5685 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 7.2701 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) -173.5907 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.5752 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.395 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -178.7513 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.2189 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 7.2701 -DE/DX = 0.0 ! ! D30 D(4,5,8,15) -173.5907 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -174.5707 -DE/DX = 0.0 ! ! D32 D(6,5,8,15) 4.5685 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) -16.7347 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) -157.4603 -DE/DX = 0.0 ! ! D35 D(15,8,9,10) 164.0863 -DE/DX = 0.0 ! ! D36 D(15,8,9,14) 23.3607 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 22.9119 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 163.8538 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 163.8538 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -55.2043 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) -16.7347 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 164.0863 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) -157.4603 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) 23.3607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003374 -0.009678 -0.000049 2 6 0 0.003455 0.009650 1.401749 3 6 0 1.204696 0.014633 2.103080 4 6 0 2.416776 0.003918 1.403636 5 6 0 2.416660 -0.024034 -0.001936 6 6 0 1.204533 -0.024660 -0.701380 7 1 0 1.233794 -0.036472 -1.785857 8 6 0 3.689305 -0.011872 -0.763766 9 7 0 4.836587 -0.130675 0.003024 10 7 0 4.837507 0.090414 1.398677 11 6 0 3.689276 -0.018835 2.165466 12 8 0 3.767331 -0.109602 3.384207 13 1 0 5.664743 -0.279404 1.855325 14 1 0 5.666872 0.232246 -0.453625 15 8 0 3.768112 0.078241 -1.982507 16 1 0 1.234054 0.026201 3.187557 17 1 0 -0.938519 0.021980 1.942818 18 1 0 -0.938669 -0.014168 -0.541118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401931 0.000000 3 C 2.422172 1.390997 0.000000 4 C 2.791958 2.413329 1.399455 0.000000 5 C 2.413329 2.791958 2.429289 1.405851 0.000000 6 C 1.390997 2.422172 2.804736 2.429289 1.399455 7 H 2.168815 3.417118 3.889382 3.402050 2.140491 8 C 3.764220 4.274975 3.793783 2.513407 1.483293 9 N 4.834728 5.033418 4.197855 2.799163 2.422281 10 N 5.033418 4.834728 3.701249 2.422281 2.799163 11 C 4.274975 3.764220 2.485588 1.483293 2.513407 12 O 5.062661 4.255716 2.867719 2.399905 3.646587 13 H 5.963745 5.686780 4.476590 3.291440 3.750290 14 H 5.686780 5.963745 5.147340 3.750290 3.291440 15 O 4.255716 5.062661 4.823605 3.646587 2.399905 16 H 3.417118 2.168815 1.084935 2.140491 3.402050 17 H 2.159374 1.086380 2.149211 3.398389 3.878326 18 H 1.086380 2.159374 3.403914 3.878326 3.398389 6 7 8 9 10 6 C 0.000000 7 H 1.084935 0.000000 8 C 2.485588 2.659851 0.000000 9 N 3.701249 4.023567 1.385041 0.000000 10 N 4.197855 4.810832 2.450508 1.413056 0.000000 11 C 3.793783 4.652167 2.929241 2.450508 1.385041 12 O 4.823605 5.757926 4.149858 3.546287 2.264423 13 H 5.147340 5.740255 3.291438 2.034449 1.014698 14 H 4.476590 4.636727 2.016570 1.014698 2.034449 15 O 2.867719 2.544524 1.224606 2.264423 3.546287 16 H 3.889382 4.973809 4.652167 4.810832 4.023567 17 H 3.403914 4.315712 5.361296 6.094092 5.802004 18 H 2.149211 2.503891 4.633327 5.802004 6.094092 11 12 13 14 15 11 C 0.000000 12 O 1.224606 0.000000 13 H 2.016570 2.442639 0.000000 14 H 3.291438 4.295820 2.364961 0.000000 15 O 4.149858 5.370000 4.295820 2.442639 0.000000 16 H 2.659851 2.544524 4.636727 5.740255 5.757926 17 H 4.633327 4.923407 6.610715 7.029818 6.128924 18 H 5.361296 6.128924 7.029818 6.610715 4.923407 16 17 18 16 H 0.000000 17 H 2.503891 0.000000 18 H 4.315712 2.484198 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700868 0.011677 2.707239 2 6 0 0.700868 -0.011677 2.707239 3 6 0 1.402179 -0.023050 1.506029 4 6 0 0.702886 -0.007425 0.293915 5 6 0 -0.702886 0.007425 0.293915 6 6 0 -1.402179 0.023050 1.506029 7 1 0 -2.486508 0.044379 1.476719 8 6 0 -1.463832 0.048066 -0.978669 9 7 0 -0.700868 -0.089251 -2.126436 10 7 0 0.700868 0.089251 -2.126436 11 6 0 1.463832 -0.048066 -0.978669 12 8 0 2.679254 -0.175567 -1.057101 13 1 0 1.146152 -0.290853 -2.955203 14 1 0 -1.146152 0.290853 -2.955203 15 8 0 -2.679254 0.175567 -1.057101 16 1 0 2.486508 -0.044379 1.476719 17 1 0 1.241942 -0.019742 3.649256 18 1 0 -1.241942 0.019742 3.649256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115510 1.0817060 0.5937718 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12832 -19.12832 -14.41476 -14.41461 -10.30761 Alpha occ. eigenvalues -- -10.30760 -10.22364 -10.22313 -10.21572 -10.21520 Alpha occ. eigenvalues -- -10.21204 -10.21203 -1.07084 -1.04402 -1.00183 Alpha occ. eigenvalues -- -0.88178 -0.84748 -0.79144 -0.77385 -0.68073 Alpha occ. eigenvalues -- -0.66473 -0.60684 -0.58406 -0.56840 -0.54747 Alpha occ. eigenvalues -- -0.49331 -0.48542 -0.46019 -0.45755 -0.44613 Alpha occ. eigenvalues -- -0.43279 -0.42199 -0.40869 -0.38877 -0.37997 Alpha occ. eigenvalues -- -0.36634 -0.33795 -0.27529 -0.27411 -0.27071 Alpha occ. eigenvalues -- -0.26909 -0.23737 Alpha virt. eigenvalues -- -0.06386 -0.04481 0.03565 0.05264 0.06675 Alpha virt. eigenvalues -- 0.09273 0.09905 0.14198 0.14972 0.16269 Alpha virt. eigenvalues -- 0.17744 0.17951 0.21370 0.25119 0.26359 Alpha virt. eigenvalues -- 0.27559 0.28547 0.32288 0.32317 0.35213 Alpha virt. eigenvalues -- 0.40672 0.44832 0.47891 0.48697 0.50564 Alpha virt. eigenvalues -- 0.52989 0.53529 0.54776 0.55154 0.56208 Alpha virt. eigenvalues -- 0.58903 0.58922 0.59715 0.61525 0.61610 Alpha virt. eigenvalues -- 0.62416 0.62785 0.65349 0.66279 0.69091 Alpha virt. eigenvalues -- 0.69382 0.70092 0.75082 0.77696 0.79604 Alpha virt. eigenvalues -- 0.80353 0.81420 0.82471 0.82727 0.85026 Alpha virt. eigenvalues -- 0.85728 0.87361 0.89624 0.90558 0.90927 Alpha virt. eigenvalues -- 0.93696 0.99114 0.99138 1.01580 1.02800 Alpha virt. eigenvalues -- 1.04458 1.06032 1.06077 1.09766 1.11486 Alpha virt. eigenvalues -- 1.16351 1.18666 1.22903 1.23698 1.24556 Alpha virt. eigenvalues -- 1.27250 1.33339 1.33558 1.36429 1.37201 Alpha virt. eigenvalues -- 1.40744 1.43242 1.43357 1.46199 1.47605 Alpha virt. eigenvalues -- 1.49780 1.52485 1.58934 1.59225 1.70443 Alpha virt. eigenvalues -- 1.72834 1.74026 1.76864 1.78952 1.79382 Alpha virt. eigenvalues -- 1.82300 1.82534 1.84103 1.85338 1.86399 Alpha virt. eigenvalues -- 1.88905 1.90522 1.91530 1.94047 1.96610 Alpha virt. eigenvalues -- 2.01204 2.03181 2.03711 2.04067 2.12523 Alpha virt. eigenvalues -- 2.12571 2.13182 2.15323 2.22085 2.24429 Alpha virt. eigenvalues -- 2.25279 2.25598 2.27718 2.30970 2.31687 Alpha virt. eigenvalues -- 2.39056 2.45062 2.46865 2.51721 2.57898 Alpha virt. eigenvalues -- 2.60762 2.62089 2.62249 2.63172 2.65554 Alpha virt. eigenvalues -- 2.69715 2.71950 2.73326 2.78130 2.82950 Alpha virt. eigenvalues -- 2.84617 2.92473 2.98159 2.99927 3.03863 Alpha virt. eigenvalues -- 3.14257 3.31531 3.45025 3.73509 4.01064 Alpha virt. eigenvalues -- 4.03748 4.07248 4.10287 4.14622 4.15590 Alpha virt. eigenvalues -- 4.30261 4.37818 4.52186 4.56978 4.80244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919985 0.513282 -0.019823 -0.037646 -0.018248 0.475569 2 C 0.513282 4.919985 0.475569 -0.018248 -0.037646 -0.019823 3 C -0.019823 0.475569 5.049256 0.489819 -0.051569 -0.055675 4 C -0.037646 -0.018248 0.489819 5.108285 0.428512 -0.051569 5 C -0.018248 -0.037646 -0.051569 0.428512 5.108285 0.489819 6 C 0.475569 -0.019823 -0.055675 -0.051569 0.489819 5.049256 7 H -0.041781 0.003984 0.000455 0.004760 -0.039693 0.357545 8 C 0.008282 -0.000453 0.008114 -0.005763 0.251221 -0.059859 9 N -0.000152 -0.000004 -0.000950 -0.015070 -0.083278 0.009402 10 N -0.000004 -0.000152 0.009402 -0.083278 -0.015070 -0.000950 11 C -0.000453 0.008282 -0.059859 0.251221 -0.005763 0.008114 12 O -0.000010 0.000854 0.002702 -0.094635 0.003420 -0.000060 13 H 0.000000 0.000001 -0.000238 0.008378 -0.000743 0.000038 14 H 0.000001 0.000000 0.000038 -0.000743 0.008378 -0.000238 15 O 0.000854 -0.000010 -0.000060 0.003420 -0.094635 0.002702 16 H 0.003984 -0.041781 0.357545 -0.039693 0.004760 0.000455 17 H -0.040825 0.361908 -0.037698 0.003124 0.000929 0.003937 18 H 0.361908 -0.040825 0.003937 0.000929 0.003124 -0.037698 7 8 9 10 11 12 1 C -0.041781 0.008282 -0.000152 -0.000004 -0.000453 -0.000010 2 C 0.003984 -0.000453 -0.000004 -0.000152 0.008282 0.000854 3 C 0.000455 0.008114 -0.000950 0.009402 -0.059859 0.002702 4 C 0.004760 -0.005763 -0.015070 -0.083278 0.251221 -0.094635 5 C -0.039693 0.251221 -0.083278 -0.015070 -0.005763 0.003420 6 C 0.357545 -0.059859 0.009402 -0.000950 0.008114 -0.000060 7 H 0.538408 -0.007282 0.000575 -0.000011 -0.000094 0.000000 8 C -0.007282 4.487412 0.192564 -0.005435 -0.030068 -0.000023 9 N 0.000575 0.192564 7.149831 0.070889 -0.005435 0.002954 10 N -0.000011 -0.005435 0.070889 7.149831 0.192564 -0.100761 11 C -0.000094 -0.030068 -0.005435 0.192564 4.487412 0.610979 12 O 0.000000 -0.000023 0.002954 -0.100761 0.610979 8.063239 13 H 0.000000 0.001683 -0.028371 0.286198 -0.011221 0.008822 14 H -0.000018 -0.011221 0.286198 -0.028371 0.001683 -0.000077 15 O 0.013285 0.610979 -0.100761 0.002954 -0.000023 0.000000 16 H 0.000017 -0.000094 -0.000011 0.000575 -0.007282 0.013285 17 H -0.000148 0.000009 -0.000000 0.000001 -0.000141 0.000000 18 H -0.004275 -0.000141 0.000001 -0.000000 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000001 0.000854 0.003984 -0.040825 0.361908 2 C 0.000001 0.000000 -0.000010 -0.041781 0.361908 -0.040825 3 C -0.000238 0.000038 -0.000060 0.357545 -0.037698 0.003937 4 C 0.008378 -0.000743 0.003420 -0.039693 0.003124 0.000929 5 C -0.000743 0.008378 -0.094635 0.004760 0.000929 0.003124 6 C 0.000038 -0.000238 0.002702 0.000455 0.003937 -0.037698 7 H 0.000000 -0.000018 0.013285 0.000017 -0.000148 -0.004275 8 C 0.001683 -0.011221 0.610979 -0.000094 0.000009 -0.000141 9 N -0.028371 0.286198 -0.100761 -0.000011 -0.000000 0.000001 10 N 0.286198 -0.028371 0.002954 0.000575 0.000001 -0.000000 11 C -0.011221 0.001683 -0.000023 -0.007282 -0.000141 0.000009 12 O 0.008822 -0.000077 0.000000 0.013285 0.000000 -0.000000 13 H 0.385909 -0.004463 -0.000077 -0.000018 -0.000000 0.000000 14 H -0.004463 0.385909 0.008822 0.000000 0.000000 -0.000000 15 O -0.000077 0.008822 8.063239 0.000000 -0.000000 0.000000 16 H -0.000018 0.000000 0.000000 0.538408 -0.004275 -0.000148 17 H -0.000000 0.000000 -0.000000 -0.004275 0.569768 -0.004896 18 H 0.000000 -0.000000 0.000000 -0.000148 -0.004896 0.569768 Mulliken charges: 1 1 C -0.124925 2 C -0.124925 3 C -0.170962 4 C 0.048199 5 C 0.048199 6 C -0.170962 7 H 0.174272 8 C 0.560075 9 N -0.478380 10 N -0.478380 11 C 0.560075 12 O -0.510689 13 H 0.354103 14 H 0.354103 15 O -0.510689 16 H 0.174272 17 H 0.148307 18 H 0.148307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023382 2 C 0.023382 3 C 0.003310 4 C 0.048199 5 C 0.048199 6 C 0.003310 8 C 0.560075 9 N -0.124277 10 N -0.124277 11 C 0.560075 12 O -0.510689 15 O -0.510689 Electronic spatial extent (au): = 1787.5304 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3904 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7508 YY= -68.7121 ZZ= -47.6898 XY= 0.1815 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3665 YY= -2.3279 ZZ= 18.6944 XY= 0.1815 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -35.3214 XYY= -0.0000 XXY= -0.0000 XXZ= 23.6501 XZZ= 0.0000 YZZ= -0.0000 YYZ= -9.3007 XYZ= 2.3070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1115.7511 YYYY= -67.6456 ZZZZ= -987.1214 XXXY= 31.7216 XXXZ= -0.0000 YYYX= 17.5413 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -170.8490 XXZZ= -348.5860 YYZZ= -235.2007 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.6158 N-N= 6.589705217317D+02 E-N=-2.642456628045D+03 KE= 5.632003753124D+02 Symmetry A KE= 2.849904084359D+02 Symmetry B KE= 2.782099668765D+02 B after Tr= -0.011400 -0.015973 0.000097 Rot= 0.999982 0.006048 -0.000025 0.000000 Ang= 0.69 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 N,8,B8,5,A7,6,D6,0 N,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 O,11,B11,10,A10,9,D9,0 H,10,B12,9,A11,8,D10,0 H,9,B13,8,A12,5,D11,0 O,8,B14,5,A13,6,D12,0 H,3,B15,4,A14,5,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.40193122 B2=1.39099677 B3=1.39945516 B4=1.40585051 B5=1.39099677 B6=1.0849355 B7=1.48329289 B8=1.38504067 B9=1.41305646 B10=1.38504067 B11=1.22460557 B12=1.01469798 B13=1.01469798 B14=1.22460557 B15=1.0849355 B16=1.08637996 B17=1.08637996 A1=120.2812066 A2=119.73141874 A3=119.98539059 A4=120.2812066 A5=121.8290548 A6=119.1070027 A7=115.19213216 A8=122.27089137 A9=122.27089137 A10=120.26342371 A11=112.82996208 A12=113.45114305 A13=124.53886358 A14=118.4395195 A15=119.87481473 A16=119.87481473 D1=0.17246298 D2=-0.57523143 D3=0.02979418 D4=-179.79671581 D5=-178.75129349 D6=-174.57065916 D7=-16.73468296 D8=22.91191563 D9=164.08628113 D10=163.85379373 D11=-157.46030257 D12=4.56853297 D13=179.39498821 D14=179.95713537 D15=179.95713537 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C8H6N2O2\BESSELMAN\29-Mar-20 21\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H6O2N2 tautomer of 1,4-phthalazinediol C2\\0,1\C,0.0033740759,-0.0096783525,-0.0000489 912\C,0.0034545109,0.0096499345,1.4017489788\C,1.2046961619,0.01463335 ,2.1030803387\C,2.4167761746,0.0039182474,1.403636299\C,2.4166598511,- 0.0240335607,-0.0019362994\C,1.2045326425,-0.0246598386,-0.7013803451\ H,1.2337935353,-0.0364716667,-1.7858568591\C,3.6893046947,-0.011872060 4,-0.7637663382\N,4.8365870699,-0.1306749533,0.0030235104\N,4.83750717 35,0.0904142697,1.3986765013\C,3.6892757081,-0.0188353819,2.1654663442 \O,3.7673306563,-0.1096017129,3.3842065581\H,5.6647426379,-0.279404291 9,1.8553248543\H,5.666871977,0.2322455047,-0.4536248384\O,3.7681124168 ,0.0782414552,-1.9825065518\H,1.2340543487,0.0262012231,3.1875568528\H ,-0.9385190663,0.0219804195,1.9428175168\H,-0.9386694995,-0.0141681222 ,-0.541117534\\Version=ES64L-G16RevC.01\State=1-A\HF=-568.4109687\RMSD =6.396e-09\RMSF=4.200e-05\Dipole=-0.153603,0.0006392,0.\Quadrupole=13. 8985586,-1.7319045,-12.1666541,-0.0650504,-0.0007611,-0.1828976\PG=C02 [X(C8H6N2O2)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 14 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 29 13:41:59 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-13362/591004/Gau-2676.chk" ------------------------------------------- C8H6O2N2 tautomer of 1,4-phthalazinediol C2 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0033740759,-0.0096783525,-0.0000489912 C,0,0.0034545109,0.0096499345,1.4017489788 C,0,1.2046961619,0.01463335,2.1030803387 C,0,2.4167761746,0.0039182474,1.403636299 C,0,2.4166598511,-0.0240335607,-0.0019362994 C,0,1.2045326425,-0.0246598386,-0.7013803451 H,0,1.2337935353,-0.0364716667,-1.7858568591 C,0,3.6893046947,-0.0118720604,-0.7637663382 N,0,4.8365870699,-0.1306749533,0.0030235104 N,0,4.8375071735,0.0904142697,1.3986765013 C,0,3.6892757081,-0.0188353819,2.1654663442 O,0,3.7673306563,-0.1096017129,3.3842065581 H,0,5.6647426379,-0.2794042919,1.8553248543 H,0,5.666871977,0.2322455047,-0.4536248384 O,0,3.7681124168,0.0782414552,-1.9825065518 H,0,1.2340543487,0.0262012231,3.1875568528 H,0,-0.9385190663,0.0219804195,1.9428175168 H,0,-0.9386694995,-0.0141681222,-0.541117534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.391 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.391 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3995 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4059 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4833 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0849 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.385 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.2246 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4131 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0147 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.385 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0147 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.2246 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2812 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 119.8748 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 119.8439 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2812 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.8748 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.8439 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7314 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 121.8291 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 118.4395 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9854 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.107 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.882 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9854 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.882 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.107 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7314 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.8291 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.4395 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 115.1921 calculate D2E/DX2 analytically ! ! A20 A(5,8,15) 124.5389 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 120.2634 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 122.2709 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 113.4511 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 112.83 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 122.2709 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 112.83 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 113.4511 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 115.1921 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 124.5389 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.2634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0298 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9571 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 179.9571 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,17) -0.1155 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1725 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.7967 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) -179.7549 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,7) 0.2759 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1725 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) -179.7967 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -179.7549 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,16) 0.2759 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5752 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.7513 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 179.395 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,11) 1.2189 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.7787 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 178.9219 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 178.9219 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -2.935 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) -174.5707 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) 4.5685 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 7.2701 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) -173.5907 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.5752 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.395 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -178.7513 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 1.2189 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 7.2701 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,15) -173.5907 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -174.5707 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,15) 4.5685 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) -16.7347 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,14) -157.4603 calculate D2E/DX2 analytically ! ! D35 D(15,8,9,10) 164.0863 calculate D2E/DX2 analytically ! ! D36 D(15,8,9,14) 23.3607 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 22.9119 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,13) 163.8538 calculate D2E/DX2 analytically ! ! D39 D(14,9,10,11) 163.8538 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,13) -55.2043 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,4) -16.7347 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,12) 164.0863 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,4) -157.4603 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,12) 23.3607 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 0.003374 -0.009678 -0.000049 2 6 0 0.003455 0.009650 1.401749 3 6 0 1.204696 0.014633 2.103080 4 6 0 2.416776 0.003918 1.403636 5 6 0 2.416660 -0.024034 -0.001936 6 6 0 1.204533 -0.024660 -0.701380 7 1 0 1.233794 -0.036472 -1.785857 8 6 0 3.689305 -0.011872 -0.763766 9 7 0 4.836587 -0.130675 0.003024 10 7 0 4.837507 0.090414 1.398677 11 6 0 3.689276 -0.018835 2.165466 12 8 0 3.767331 -0.109602 3.384207 13 1 0 5.664743 -0.279404 1.855325 14 1 0 5.666872 0.232246 -0.453625 15 8 0 3.768112 0.078241 -1.982507 16 1 0 1.234054 0.026201 3.187557 17 1 0 -0.938519 0.021980 1.942818 18 1 0 -0.938669 -0.014168 -0.541118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401931 0.000000 3 C 2.422172 1.390997 0.000000 4 C 2.791958 2.413329 1.399455 0.000000 5 C 2.413329 2.791958 2.429289 1.405851 0.000000 6 C 1.390997 2.422172 2.804736 2.429289 1.399455 7 H 2.168815 3.417118 3.889382 3.402050 2.140491 8 C 3.764220 4.274975 3.793783 2.513407 1.483293 9 N 4.834728 5.033418 4.197855 2.799163 2.422281 10 N 5.033418 4.834728 3.701249 2.422281 2.799163 11 C 4.274975 3.764220 2.485588 1.483293 2.513407 12 O 5.062661 4.255716 2.867719 2.399905 3.646587 13 H 5.963745 5.686780 4.476590 3.291440 3.750290 14 H 5.686780 5.963745 5.147340 3.750290 3.291440 15 O 4.255716 5.062661 4.823605 3.646587 2.399905 16 H 3.417118 2.168815 1.084935 2.140491 3.402050 17 H 2.159374 1.086380 2.149211 3.398389 3.878326 18 H 1.086380 2.159374 3.403914 3.878326 3.398389 6 7 8 9 10 6 C 0.000000 7 H 1.084935 0.000000 8 C 2.485588 2.659851 0.000000 9 N 3.701249 4.023567 1.385041 0.000000 10 N 4.197855 4.810832 2.450508 1.413056 0.000000 11 C 3.793783 4.652167 2.929241 2.450508 1.385041 12 O 4.823605 5.757926 4.149858 3.546287 2.264423 13 H 5.147340 5.740255 3.291438 2.034449 1.014698 14 H 4.476590 4.636727 2.016570 1.014698 2.034449 15 O 2.867719 2.544524 1.224606 2.264423 3.546287 16 H 3.889382 4.973809 4.652167 4.810832 4.023567 17 H 3.403914 4.315712 5.361296 6.094092 5.802004 18 H 2.149211 2.503891 4.633327 5.802004 6.094092 11 12 13 14 15 11 C 0.000000 12 O 1.224606 0.000000 13 H 2.016570 2.442639 0.000000 14 H 3.291438 4.295820 2.364961 0.000000 15 O 4.149858 5.370000 4.295820 2.442639 0.000000 16 H 2.659851 2.544524 4.636727 5.740255 5.757926 17 H 4.633327 4.923407 6.610715 7.029818 6.128924 18 H 5.361296 6.128924 7.029818 6.610715 4.923407 16 17 18 16 H 0.000000 17 H 2.503891 0.000000 18 H 4.315712 2.484198 0.000000 Stoichiometry C8H6N2O2 Framework group C2[X(C8H6N2O2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700868 0.011677 2.707239 2 6 0 0.700868 -0.011677 2.707239 3 6 0 1.402179 -0.023050 1.506029 4 6 0 0.702886 -0.007425 0.293915 5 6 0 -0.702886 0.007425 0.293915 6 6 0 -1.402179 0.023050 1.506029 7 1 0 -2.486508 0.044379 1.476719 8 6 0 -1.463832 0.048066 -0.978669 9 7 0 -0.700868 -0.089251 -2.126436 10 7 0 0.700868 0.089251 -2.126436 11 6 0 1.463832 -0.048066 -0.978669 12 8 0 2.679254 -0.175567 -1.057101 13 1 0 1.146152 -0.290853 -2.955203 14 1 0 -1.146152 0.290853 -2.955203 15 8 0 -2.679254 0.175567 -1.057101 16 1 0 2.486508 -0.044379 1.476719 17 1 0 1.241942 -0.019742 3.649256 18 1 0 -1.241942 0.019742 3.649256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115510 1.0817060 0.5937718 Standard basis: 6-31G(d) (6D, 7F) There are 96 symmetry adapted cartesian basis functions of A symmetry. There are 96 symmetry adapted cartesian basis functions of B symmetry. There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 658.9705217317 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.89D-04 NBF= 96 96 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 96 96 Initial guess from the checkpoint file: "/scratch/webmo-13362/591004/Gau-2676.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=257526591. 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) = -568.410968726 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 192 NOA= 42 NOB= 42 NVA= 150 NVB= 150 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=257534224. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.10D-14 3.33D-09 XBig12= 1.78D+02 7.67D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.10D-14 3.33D-09 XBig12= 4.48D+01 1.63D+00. 30 vectors produced by pass 2 Test12= 2.10D-14 3.33D-09 XBig12= 1.69D+00 1.68D-01. 30 vectors produced by pass 3 Test12= 2.10D-14 3.33D-09 XBig12= 2.27D-02 1.90D-02. 30 vectors produced by pass 4 Test12= 2.10D-14 3.33D-09 XBig12= 1.74D-04 1.48D-03. 30 vectors produced by pass 5 Test12= 2.10D-14 3.33D-09 XBig12= 5.03D-07 8.73D-05. 24 vectors produced by pass 6 Test12= 2.10D-14 3.33D-09 XBig12= 1.10D-09 4.20D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 3.33D-09 XBig12= 1.94D-12 1.91D-07. 2 vectors produced by pass 8 Test12= 2.10D-14 3.33D-09 XBig12= 2.97D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 209 with 30 vectors. Isotropic polarizability for W= 0.000000 95.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12832 -19.12832 -14.41476 -14.41461 -10.30761 Alpha occ. eigenvalues -- -10.30760 -10.22364 -10.22313 -10.21572 -10.21520 Alpha occ. eigenvalues -- -10.21204 -10.21203 -1.07084 -1.04402 -1.00183 Alpha occ. eigenvalues -- -0.88178 -0.84748 -0.79144 -0.77385 -0.68073 Alpha occ. eigenvalues -- -0.66473 -0.60684 -0.58406 -0.56840 -0.54747 Alpha occ. eigenvalues -- -0.49331 -0.48542 -0.46019 -0.45755 -0.44613 Alpha occ. eigenvalues -- -0.43279 -0.42199 -0.40869 -0.38877 -0.37997 Alpha occ. eigenvalues -- -0.36634 -0.33795 -0.27529 -0.27411 -0.27071 Alpha occ. eigenvalues -- -0.26909 -0.23737 Alpha virt. eigenvalues -- -0.06386 -0.04481 0.03565 0.05264 0.06675 Alpha virt. eigenvalues -- 0.09273 0.09905 0.14198 0.14971 0.16269 Alpha virt. eigenvalues -- 0.17744 0.17951 0.21370 0.25119 0.26359 Alpha virt. eigenvalues -- 0.27559 0.28547 0.32288 0.32317 0.35213 Alpha virt. eigenvalues -- 0.40672 0.44832 0.47891 0.48697 0.50564 Alpha virt. eigenvalues -- 0.52989 0.53529 0.54776 0.55154 0.56208 Alpha virt. eigenvalues -- 0.58903 0.58922 0.59715 0.61525 0.61610 Alpha virt. eigenvalues -- 0.62416 0.62785 0.65349 0.66279 0.69091 Alpha virt. eigenvalues -- 0.69382 0.70092 0.75082 0.77696 0.79604 Alpha virt. eigenvalues -- 0.80353 0.81420 0.82471 0.82727 0.85026 Alpha virt. eigenvalues -- 0.85728 0.87361 0.89624 0.90558 0.90927 Alpha virt. eigenvalues -- 0.93696 0.99114 0.99138 1.01580 1.02800 Alpha virt. eigenvalues -- 1.04458 1.06032 1.06077 1.09766 1.11486 Alpha virt. eigenvalues -- 1.16351 1.18666 1.22903 1.23698 1.24556 Alpha virt. eigenvalues -- 1.27250 1.33339 1.33558 1.36429 1.37201 Alpha virt. eigenvalues -- 1.40744 1.43242 1.43357 1.46199 1.47605 Alpha virt. eigenvalues -- 1.49780 1.52485 1.58934 1.59225 1.70443 Alpha virt. eigenvalues -- 1.72834 1.74026 1.76864 1.78952 1.79382 Alpha virt. eigenvalues -- 1.82300 1.82534 1.84103 1.85338 1.86399 Alpha virt. eigenvalues -- 1.88905 1.90522 1.91530 1.94047 1.96610 Alpha virt. eigenvalues -- 2.01204 2.03181 2.03711 2.04067 2.12523 Alpha virt. eigenvalues -- 2.12571 2.13182 2.15323 2.22085 2.24429 Alpha virt. eigenvalues -- 2.25279 2.25598 2.27718 2.30970 2.31687 Alpha virt. eigenvalues -- 2.39056 2.45062 2.46865 2.51721 2.57898 Alpha virt. eigenvalues -- 2.60762 2.62089 2.62249 2.63172 2.65554 Alpha virt. eigenvalues -- 2.69715 2.71950 2.73326 2.78130 2.82950 Alpha virt. eigenvalues -- 2.84617 2.92473 2.98159 2.99927 3.03863 Alpha virt. eigenvalues -- 3.14257 3.31531 3.45025 3.73509 4.01064 Alpha virt. eigenvalues -- 4.03748 4.07248 4.10287 4.14622 4.15590 Alpha virt. eigenvalues -- 4.30261 4.37818 4.52186 4.56978 4.80244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919984 0.513283 -0.019823 -0.037646 -0.018248 0.475569 2 C 0.513283 4.919984 0.475569 -0.018248 -0.037646 -0.019823 3 C -0.019823 0.475569 5.049255 0.489819 -0.051569 -0.055675 4 C -0.037646 -0.018248 0.489819 5.108285 0.428512 -0.051569 5 C -0.018248 -0.037646 -0.051569 0.428512 5.108285 0.489819 6 C 0.475569 -0.019823 -0.055675 -0.051569 0.489819 5.049255 7 H -0.041781 0.003984 0.000455 0.004760 -0.039694 0.357545 8 C 0.008282 -0.000453 0.008114 -0.005763 0.251221 -0.059859 9 N -0.000152 -0.000004 -0.000950 -0.015070 -0.083278 0.009402 10 N -0.000004 -0.000152 0.009402 -0.083278 -0.015070 -0.000950 11 C -0.000453 0.008282 -0.059859 0.251221 -0.005763 0.008114 12 O -0.000010 0.000854 0.002702 -0.094635 0.003420 -0.000060 13 H 0.000000 0.000001 -0.000238 0.008378 -0.000743 0.000038 14 H 0.000001 0.000000 0.000038 -0.000743 0.008378 -0.000238 15 O 0.000854 -0.000010 -0.000060 0.003420 -0.094635 0.002702 16 H 0.003984 -0.041781 0.357545 -0.039694 0.004760 0.000455 17 H -0.040825 0.361908 -0.037698 0.003124 0.000929 0.003937 18 H 0.361908 -0.040825 0.003937 0.000929 0.003124 -0.037698 7 8 9 10 11 12 1 C -0.041781 0.008282 -0.000152 -0.000004 -0.000453 -0.000010 2 C 0.003984 -0.000453 -0.000004 -0.000152 0.008282 0.000854 3 C 0.000455 0.008114 -0.000950 0.009402 -0.059859 0.002702 4 C 0.004760 -0.005763 -0.015070 -0.083278 0.251221 -0.094635 5 C -0.039694 0.251221 -0.083278 -0.015070 -0.005763 0.003420 6 C 0.357545 -0.059859 0.009402 -0.000950 0.008114 -0.000060 7 H 0.538408 -0.007282 0.000575 -0.000011 -0.000094 0.000000 8 C -0.007282 4.487413 0.192564 -0.005435 -0.030068 -0.000023 9 N 0.000575 0.192564 7.149831 0.070889 -0.005435 0.002954 10 N -0.000011 -0.005435 0.070889 7.149831 0.192564 -0.100761 11 C -0.000094 -0.030068 -0.005435 0.192564 4.487413 0.610979 12 O 0.000000 -0.000023 0.002954 -0.100761 0.610979 8.063239 13 H 0.000000 0.001683 -0.028371 0.286198 -0.011221 0.008822 14 H -0.000018 -0.011221 0.286198 -0.028371 0.001683 -0.000077 15 O 0.013285 0.610979 -0.100761 0.002954 -0.000023 0.000000 16 H 0.000017 -0.000094 -0.000011 0.000575 -0.007282 0.013285 17 H -0.000148 0.000009 -0.000000 0.000001 -0.000141 0.000000 18 H -0.004275 -0.000141 0.000001 -0.000000 0.000009 -0.000000 13 14 15 16 17 18 1 C 0.000000 0.000001 0.000854 0.003984 -0.040825 0.361908 2 C 0.000001 0.000000 -0.000010 -0.041781 0.361908 -0.040825 3 C -0.000238 0.000038 -0.000060 0.357545 -0.037698 0.003937 4 C 0.008378 -0.000743 0.003420 -0.039694 0.003124 0.000929 5 C -0.000743 0.008378 -0.094635 0.004760 0.000929 0.003124 6 C 0.000038 -0.000238 0.002702 0.000455 0.003937 -0.037698 7 H 0.000000 -0.000018 0.013285 0.000017 -0.000148 -0.004275 8 C 0.001683 -0.011221 0.610979 -0.000094 0.000009 -0.000141 9 N -0.028371 0.286198 -0.100761 -0.000011 -0.000000 0.000001 10 N 0.286198 -0.028371 0.002954 0.000575 0.000001 -0.000000 11 C -0.011221 0.001683 -0.000023 -0.007282 -0.000141 0.000009 12 O 0.008822 -0.000077 0.000000 0.013285 0.000000 -0.000000 13 H 0.385909 -0.004463 -0.000077 -0.000018 -0.000000 0.000000 14 H -0.004463 0.385909 0.008822 0.000000 0.000000 -0.000000 15 O -0.000077 0.008822 8.063239 0.000000 -0.000000 0.000000 16 H -0.000018 0.000000 0.000000 0.538408 -0.004275 -0.000148 17 H -0.000000 0.000000 -0.000000 -0.004275 0.569768 -0.004896 18 H 0.000000 -0.000000 0.000000 -0.000148 -0.004896 0.569768 Mulliken charges: 1 1 C -0.124925 2 C -0.124925 3 C -0.170962 4 C 0.048199 5 C 0.048199 6 C -0.170962 7 H 0.174272 8 C 0.560074 9 N -0.478380 10 N -0.478380 11 C 0.560074 12 O -0.510689 13 H 0.354103 14 H 0.354103 15 O -0.510689 16 H 0.174272 17 H 0.148307 18 H 0.148307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023382 2 C 0.023382 3 C 0.003310 4 C 0.048199 5 C 0.048199 6 C 0.003310 8 C 0.560074 9 N -0.124277 10 N -0.124277 11 C 0.560074 12 O -0.510689 15 O -0.510689 APT charges: 1 1 C 0.015443 2 C 0.015443 3 C -0.059787 4 C -0.120830 5 C -0.120830 6 C -0.059787 7 H 0.074182 8 C 1.072681 9 N -0.438565 10 N -0.438565 11 C 1.072681 12 O -0.791912 13 H 0.221112 14 H 0.221112 15 O -0.791912 16 H 0.074182 17 H 0.027675 18 H 0.027675 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043118 2 C 0.043118 3 C 0.014395 4 C -0.120830 5 C -0.120830 6 C 0.014395 8 C 1.072681 9 N -0.217453 10 N -0.217453 11 C 1.072681 12 O -0.791912 15 O -0.791912 Electronic spatial extent (au): = 1787.5304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3904 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7508 YY= -68.7121 ZZ= -47.6898 XY= 0.1815 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3665 YY= -2.3279 ZZ= 18.6944 XY= 0.1815 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -35.3214 XYY= -0.0000 XXY= 0.0000 XXZ= 23.6501 XZZ= 0.0000 YZZ= -0.0000 YYZ= -9.3007 XYZ= 2.3070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1115.7511 YYYY= -67.6456 ZZZZ= -987.1214 XXXY= 31.7216 XXXZ= -0.0000 YYYX= 17.5413 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -170.8490 XXZZ= -348.5860 YYZZ= -235.2006 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.6158 N-N= 6.589705217317D+02 E-N=-2.642456631134D+03 KE= 5.632003755222D+02 Symmetry A KE= 2.849904085821D+02 Symmetry B KE= 2.782099669400D+02 Exact polarizability: 119.429 -4.653 36.038 0.000 0.000 130.572 Approx polarizability: 225.618 -10.394 57.400 -0.000 0.000 204.679 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 --- -5.1263 -3.2967 -2.2137 -0.0006 0.0003 0.0005 Low frequencies --- 104.7361 119.8422 192.8854 Diagonal vibrational polarizability: 8.4057888 45.1719037 31.2071871 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 B A B Frequencies -- 104.7360 119.8422 192.8854 Red. masses -- 8.8024 4.4317 5.2120 Frc consts -- 0.0569 0.0375 0.1142 IR Inten -- 11.1640 0.1041 0.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.12 0.00 -0.00 -0.17 -0.00 0.01 -0.19 0.00 2 6 -0.00 -0.12 -0.00 0.00 0.17 -0.00 0.01 -0.19 -0.00 3 6 -0.00 -0.01 -0.01 0.00 0.27 -0.00 0.01 0.13 -0.00 4 6 -0.01 0.04 -0.00 0.00 0.10 -0.00 0.01 0.31 -0.00 5 6 -0.01 0.04 0.00 -0.00 -0.10 -0.00 0.01 0.31 0.00 6 6 -0.00 -0.01 0.01 -0.00 -0.27 -0.00 0.01 0.13 0.00 7 1 -0.00 0.01 0.01 -0.01 -0.45 0.00 0.01 0.09 0.01 8 6 0.00 0.07 0.00 0.00 0.03 0.00 -0.00 0.07 -0.00 9 7 -0.03 -0.35 0.02 -0.01 0.10 -0.02 0.01 -0.05 0.03 10 7 -0.03 -0.35 -0.02 0.01 -0.10 -0.02 0.01 -0.05 -0.03 11 6 0.00 0.07 -0.00 -0.00 -0.03 0.00 -0.00 0.07 0.00 12 8 0.04 0.37 0.02 -0.02 -0.15 0.01 -0.03 -0.15 0.02 13 1 -0.01 -0.42 0.03 -0.03 -0.24 0.03 -0.01 -0.30 0.07 14 1 -0.01 -0.42 -0.03 0.03 0.24 0.03 -0.01 -0.30 -0.07 15 8 0.04 0.37 -0.02 0.02 0.15 0.01 -0.03 -0.15 -0.02 16 1 -0.00 0.01 -0.01 0.01 0.45 0.00 0.01 0.09 -0.01 17 1 0.00 -0.20 -0.01 0.00 0.31 -0.00 0.01 -0.46 -0.00 18 1 0.00 -0.20 0.01 -0.00 -0.31 -0.00 0.01 -0.46 0.00 4 5 6 A B A Frequencies -- 239.7983 265.9996 376.7194 Red. masses -- 5.9602 6.4542 11.0524 Frc consts -- 0.2019 0.2691 0.9241 IR Inten -- 5.6570 0.9431 7.6504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.23 0.01 0.07 -0.00 0.04 -0.24 2 6 -0.00 -0.05 -0.02 0.23 0.01 -0.07 0.00 -0.04 -0.24 3 6 -0.00 -0.05 -0.02 0.03 -0.02 -0.16 0.03 -0.01 -0.19 4 6 0.00 0.00 -0.02 -0.16 -0.02 -0.03 -0.04 0.04 -0.11 5 6 -0.00 -0.00 -0.02 -0.16 -0.02 0.03 0.04 -0.04 -0.11 6 6 0.00 0.05 -0.02 0.03 -0.02 0.16 -0.03 0.01 -0.19 7 1 0.00 0.09 -0.02 0.02 -0.03 0.38 -0.03 0.02 -0.24 8 6 -0.03 0.01 0.00 -0.08 0.00 -0.06 0.05 -0.04 0.03 9 7 -0.02 0.39 -0.01 0.04 0.02 -0.01 -0.04 -0.09 -0.09 10 7 0.02 -0.39 -0.01 0.04 0.02 0.01 0.04 0.09 -0.09 11 6 0.03 -0.01 0.00 -0.08 0.00 0.06 -0.05 0.04 0.03 12 8 0.05 0.14 0.05 -0.07 0.01 0.29 -0.04 -0.02 0.48 13 1 -0.09 -0.53 0.00 0.06 0.01 0.02 0.02 -0.14 0.00 14 1 0.09 0.53 0.00 0.06 0.01 -0.02 -0.02 0.14 0.00 15 8 -0.05 -0.14 0.05 -0.07 0.01 -0.29 0.04 0.02 0.48 16 1 -0.00 -0.09 -0.02 0.02 -0.03 -0.38 0.03 -0.02 -0.24 17 1 -0.00 -0.10 -0.02 0.34 0.03 -0.13 -0.03 -0.08 -0.22 18 1 0.00 0.10 -0.02 0.34 0.03 0.13 0.03 0.08 -0.22 7 8 9 A B B Frequencies -- 402.8056 421.9599 454.4485 Red. masses -- 3.6536 2.9617 7.1942 Frc consts -- 0.3493 0.3107 0.8754 IR Inten -- 38.2630 12.1396 3.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.08 0.01 -0.10 -0.01 -0.11 -0.03 0.15 2 6 -0.00 0.12 -0.08 0.01 -0.10 0.01 -0.11 -0.03 -0.15 3 6 0.00 0.00 -0.06 0.01 0.22 0.01 -0.16 0.07 -0.19 4 6 0.01 -0.12 -0.05 -0.00 -0.12 0.01 -0.12 -0.06 -0.17 5 6 -0.01 0.12 -0.05 -0.00 -0.12 -0.01 -0.12 -0.06 0.17 6 6 -0.00 -0.00 -0.06 0.01 0.22 -0.01 -0.16 0.07 0.19 7 1 -0.00 -0.03 -0.07 0.02 0.51 0.00 -0.16 0.18 0.15 8 6 -0.11 0.13 0.03 -0.01 -0.09 -0.02 0.08 -0.01 0.18 9 7 -0.00 0.02 0.14 -0.02 0.00 -0.06 0.16 0.03 0.20 10 7 0.00 -0.02 0.14 -0.02 0.00 0.06 0.16 0.03 -0.20 11 6 0.11 -0.13 0.03 -0.01 -0.09 0.02 0.08 -0.01 -0.18 12 8 0.14 0.02 0.02 0.01 0.02 0.00 0.10 0.00 -0.06 13 1 -0.03 0.54 -0.13 0.03 0.33 -0.06 -0.04 -0.24 -0.18 14 1 0.03 -0.54 -0.13 0.03 0.33 0.06 -0.04 -0.24 0.18 15 8 -0.14 -0.02 0.02 0.01 0.02 -0.00 0.10 0.00 0.06 16 1 0.00 0.03 -0.07 0.02 0.51 -0.00 -0.16 0.18 -0.15 17 1 -0.01 0.26 -0.07 0.00 -0.19 0.01 0.05 -0.03 -0.24 18 1 0.01 -0.26 -0.07 0.00 -0.19 -0.01 0.05 -0.03 0.24 10 11 12 A B A Frequencies -- 476.1713 540.9826 555.2698 Red. masses -- 6.0250 1.6650 8.6899 Frc consts -- 0.8049 0.2871 1.5786 IR Inten -- 0.1119 97.0133 0.4571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.22 -0.07 -0.01 0.02 0.04 0.02 -0.00 0.24 2 6 -0.01 -0.22 -0.07 -0.01 0.02 -0.04 -0.02 0.00 0.24 3 6 0.01 0.07 -0.06 -0.03 -0.03 -0.05 -0.20 0.00 0.09 4 6 0.03 0.23 -0.04 -0.03 0.08 -0.03 0.02 -0.00 -0.10 5 6 -0.03 -0.23 -0.04 -0.03 0.08 0.03 -0.02 0.00 -0.10 6 6 -0.01 -0.07 -0.06 -0.03 -0.03 0.05 0.20 -0.00 0.09 7 1 -0.01 -0.05 -0.06 -0.04 -0.17 0.06 0.19 -0.01 0.15 8 6 -0.15 -0.13 0.05 0.03 -0.03 0.01 -0.22 0.01 -0.12 9 7 -0.00 0.00 0.16 -0.01 -0.06 -0.08 -0.10 -0.09 -0.22 10 7 0.00 -0.00 0.16 -0.01 -0.06 0.08 0.10 0.09 -0.22 11 6 0.15 0.13 0.05 0.03 -0.03 -0.01 0.22 -0.01 -0.12 12 8 0.14 -0.09 -0.05 0.04 -0.01 -0.02 0.25 -0.03 0.10 13 1 -0.05 0.12 0.08 0.10 0.63 -0.17 -0.04 -0.24 -0.16 14 1 0.05 -0.12 0.08 0.10 0.63 0.17 0.04 0.24 -0.16 15 8 -0.14 0.09 -0.05 0.04 -0.01 0.02 -0.25 0.03 0.10 16 1 0.01 0.05 -0.06 -0.04 -0.17 -0.06 -0.19 0.01 0.15 17 1 -0.02 -0.50 -0.07 0.03 -0.05 -0.06 0.15 0.00 0.15 18 1 0.02 0.50 -0.07 0.03 -0.05 0.06 -0.15 -0.00 0.15 13 14 15 A B A Frequencies -- 599.3546 623.2637 681.5494 Red. masses -- 1.7453 4.6719 4.2112 Frc consts -- 0.3694 1.0693 1.1525 IR Inten -- 149.2504 2.6905 39.8318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.05 -0.07 0.00 0.02 -0.01 0.16 -0.04 2 6 -0.00 -0.08 0.05 -0.07 0.00 -0.02 0.01 -0.16 -0.04 3 6 -0.04 0.06 0.02 0.07 -0.00 0.03 0.12 0.15 0.02 4 6 -0.02 0.03 -0.01 0.16 0.01 -0.06 0.03 -0.11 0.06 5 6 0.02 -0.03 -0.01 0.16 0.01 0.06 -0.03 0.11 0.06 6 6 0.04 -0.06 0.02 0.07 -0.00 -0.03 -0.12 -0.15 0.02 7 1 0.04 -0.08 0.02 0.08 -0.03 -0.22 -0.13 -0.27 0.04 8 6 0.05 0.07 -0.04 0.01 -0.03 0.16 -0.01 0.21 0.01 9 7 0.02 0.06 -0.03 -0.16 0.01 0.12 -0.03 -0.08 -0.04 10 7 -0.02 -0.06 -0.03 -0.16 0.01 -0.12 0.03 0.08 -0.04 11 6 -0.05 -0.07 -0.04 0.01 -0.03 -0.16 0.01 -0.21 0.01 12 8 -0.04 0.01 0.03 0.03 -0.00 0.19 0.04 0.06 -0.01 13 1 0.06 0.59 -0.27 -0.35 0.24 -0.33 -0.06 -0.40 0.11 14 1 -0.06 -0.59 -0.27 -0.35 0.24 0.33 0.06 0.40 0.11 15 8 0.04 -0.01 0.03 0.03 -0.00 -0.19 -0.04 -0.06 -0.01 16 1 -0.04 0.08 0.02 0.08 -0.03 0.22 0.13 0.27 0.04 17 1 0.03 -0.18 0.03 -0.10 -0.02 -0.00 -0.09 -0.29 0.01 18 1 -0.03 0.18 0.03 -0.10 -0.02 0.00 0.09 0.29 0.01 16 17 18 A B A Frequencies -- 720.8743 721.9010 796.2395 Red. masses -- 4.2960 3.0583 5.1921 Frc consts -- 1.3153 0.9390 1.9394 IR Inten -- 18.9298 102.5415 6.3032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.04 -0.02 -0.05 0.04 0.00 -0.10 -0.00 2 6 0.03 0.05 -0.04 -0.02 -0.05 -0.04 -0.00 0.10 -0.00 3 6 0.27 -0.06 0.09 0.00 -0.03 -0.02 -0.02 -0.06 -0.01 4 6 0.07 0.07 0.12 0.02 -0.08 -0.01 -0.00 0.31 -0.00 5 6 -0.07 -0.07 0.12 0.02 -0.08 0.01 0.00 -0.31 -0.00 6 6 -0.27 0.06 0.09 0.00 -0.03 0.02 0.02 0.06 -0.01 7 1 -0.27 0.13 0.15 0.01 0.43 -0.01 0.03 0.53 -0.02 8 6 -0.05 -0.06 -0.06 0.03 0.25 0.01 0.02 0.26 0.02 9 7 -0.03 0.03 -0.12 -0.03 -0.07 -0.04 -0.01 -0.06 0.01 10 7 0.03 -0.03 -0.12 -0.03 -0.07 0.04 0.01 0.06 0.01 11 6 0.05 0.06 -0.06 0.03 0.25 -0.01 -0.02 -0.26 0.02 12 8 0.07 -0.03 0.02 0.00 -0.08 0.01 0.00 0.07 -0.01 13 1 0.07 0.34 -0.27 0.06 0.13 0.00 -0.07 -0.15 0.06 14 1 -0.07 -0.34 -0.27 0.06 0.13 -0.00 0.07 0.15 0.06 15 8 -0.07 0.03 0.02 0.00 -0.08 -0.01 -0.00 -0.07 -0.01 16 1 0.27 -0.13 0.15 0.01 0.43 0.01 -0.03 -0.53 -0.02 17 1 -0.18 0.09 0.08 0.02 0.45 -0.05 0.01 -0.02 -0.01 18 1 0.18 -0.09 0.08 0.02 0.45 0.05 -0.01 0.02 -0.01 19 20 21 B B B Frequencies -- 799.4844 809.9278 837.8090 Red. masses -- 3.1728 1.8001 4.9533 Frc consts -- 1.1949 0.6957 2.0485 IR Inten -- 30.0949 1.9208 12.0492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.19 -0.02 -0.07 0.05 0.08 0.00 -0.08 2 6 -0.10 0.04 -0.19 -0.02 -0.07 -0.05 0.08 0.00 0.08 3 6 0.05 0.02 -0.09 0.01 -0.05 -0.02 -0.13 0.00 -0.00 4 6 0.09 -0.04 -0.03 0.02 0.09 -0.01 -0.10 -0.00 0.01 5 6 0.09 -0.04 0.03 0.02 0.09 0.01 -0.10 -0.00 -0.01 6 6 0.05 0.02 0.09 0.01 -0.05 0.02 -0.13 0.00 0.00 7 1 0.05 -0.18 -0.08 0.02 0.30 -0.02 -0.13 -0.01 0.19 8 6 0.01 0.01 -0.09 -0.00 -0.12 -0.03 0.15 0.01 -0.05 9 7 -0.05 0.03 -0.11 -0.01 0.03 -0.03 -0.21 0.05 -0.05 10 7 -0.05 0.03 0.11 -0.01 0.03 0.03 -0.21 0.05 0.05 11 6 0.01 0.01 0.09 -0.00 -0.12 0.03 0.15 0.01 0.05 12 8 0.01 0.00 0.01 0.01 0.03 -0.00 0.20 -0.02 0.01 13 1 0.02 -0.29 0.29 -0.03 -0.09 0.07 -0.39 -0.33 0.13 14 1 0.02 -0.29 -0.29 -0.03 -0.09 -0.07 -0.39 -0.33 -0.13 15 8 0.01 0.00 -0.01 0.01 0.03 0.00 0.20 -0.02 -0.01 16 1 0.05 -0.18 0.08 0.02 0.30 0.02 -0.13 -0.01 -0.19 17 1 0.04 -0.33 -0.28 0.03 0.60 -0.07 0.10 -0.04 0.07 18 1 0.04 -0.33 0.28 0.03 0.60 0.07 0.10 -0.04 -0.07 22 23 24 A B A Frequencies -- 919.7575 991.2799 1014.5954 Red. masses -- 1.3869 1.3583 1.3023 Frc consts -- 0.6913 0.7864 0.7899 IR Inten -- 0.0937 1.4827 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 0.00 0.07 -0.00 -0.00 0.10 0.00 2 6 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 3 6 0.00 0.09 -0.00 -0.00 -0.10 0.00 0.00 0.06 -0.00 4 6 -0.00 -0.06 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 5 6 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 6 6 -0.00 -0.09 -0.00 -0.00 -0.10 -0.00 -0.00 -0.06 -0.00 7 1 0.01 0.56 -0.01 0.01 0.59 -0.01 0.01 0.41 -0.02 8 6 -0.00 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 9 7 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 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 12 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.01 -0.56 -0.01 0.01 0.59 0.01 -0.01 -0.41 -0.02 17 1 -0.01 -0.41 0.00 -0.00 -0.37 -0.00 0.01 0.57 0.00 18 1 0.01 0.41 0.00 -0.00 -0.37 0.00 -0.01 -0.57 0.00 25 26 27 A A B Frequencies -- 1051.1667 1087.8682 1101.2891 Red. masses -- 2.9891 2.4331 3.8529 Frc consts -- 1.9460 1.6965 2.7532 IR Inten -- 17.7160 24.8722 2.9977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.16 0.05 0.00 -0.02 -0.09 0.00 0.08 2 6 0.15 -0.00 0.16 -0.05 -0.00 -0.02 -0.09 0.00 -0.08 3 6 0.13 -0.01 -0.07 0.02 0.00 0.06 0.22 -0.01 -0.01 4 6 0.01 -0.00 -0.08 0.06 -0.00 -0.09 -0.18 0.01 0.14 5 6 -0.01 0.00 -0.08 -0.06 0.00 -0.09 -0.18 0.01 -0.14 6 6 -0.13 0.01 -0.07 -0.02 -0.00 0.06 0.22 -0.01 0.01 7 1 -0.14 -0.02 -0.49 -0.03 0.02 0.52 0.22 0.01 0.31 8 6 0.01 0.00 -0.06 0.01 0.00 -0.13 0.03 0.01 -0.06 9 7 0.06 -0.01 0.05 0.14 -0.01 0.06 -0.01 -0.01 0.07 10 7 -0.06 0.01 0.05 -0.14 0.01 0.06 -0.01 -0.01 -0.07 11 6 -0.01 -0.00 -0.06 -0.01 -0.00 -0.13 0.03 0.01 0.06 12 8 -0.00 0.00 0.02 -0.01 0.00 0.04 0.05 -0.01 -0.02 13 1 -0.17 -0.08 0.03 -0.35 -0.12 0.02 -0.20 0.07 -0.21 14 1 0.17 0.08 0.03 0.35 0.12 0.02 -0.20 0.07 0.21 15 8 0.00 -0.00 0.02 0.01 -0.00 0.04 0.05 -0.01 0.02 16 1 0.14 0.02 -0.49 0.03 -0.02 0.52 0.22 0.01 -0.31 17 1 0.33 -0.02 0.08 -0.16 0.01 0.05 -0.37 0.00 0.08 18 1 -0.33 0.02 0.08 0.16 -0.01 0.05 -0.37 0.00 -0.08 28 29 30 B A A Frequencies -- 1159.4983 1191.4300 1226.1856 Red. masses -- 1.6704 1.1460 2.6478 Frc consts -- 1.3232 0.9585 2.3456 IR Inten -- 23.4384 12.0342 41.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.07 -0.06 0.00 -0.02 -0.02 0.00 -0.07 2 6 0.03 -0.00 -0.07 0.06 -0.00 -0.02 0.02 -0.00 -0.07 3 6 -0.04 0.00 0.06 0.01 0.00 0.02 -0.06 0.00 0.02 4 6 -0.02 -0.00 0.09 0.02 -0.00 -0.02 -0.06 0.00 0.18 5 6 -0.02 -0.00 -0.09 -0.02 0.00 -0.02 0.06 -0.00 0.18 6 6 -0.04 0.00 -0.06 -0.01 -0.00 0.02 0.06 -0.00 0.02 7 1 -0.04 -0.01 -0.39 -0.02 0.01 0.37 0.08 -0.00 -0.24 8 6 0.02 0.01 -0.07 0.00 0.00 0.02 -0.02 -0.00 -0.03 9 7 0.00 -0.01 0.07 -0.03 0.00 0.00 0.14 -0.01 -0.04 10 7 0.00 -0.01 -0.07 0.03 -0.00 0.00 -0.14 0.01 -0.04 11 6 0.02 0.01 0.07 -0.00 -0.00 0.02 0.02 0.00 -0.03 12 8 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.05 -0.01 0.01 13 1 -0.13 0.09 -0.19 0.09 0.01 0.03 -0.39 -0.04 -0.15 14 1 -0.13 0.09 0.19 -0.09 -0.01 0.03 0.39 0.04 -0.15 15 8 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.05 0.01 0.01 16 1 -0.04 -0.01 0.39 0.02 -0.01 0.37 -0.08 0.00 -0.24 17 1 0.41 -0.00 -0.29 0.51 -0.01 -0.28 0.34 -0.01 -0.26 18 1 0.41 -0.00 0.29 -0.51 0.01 -0.28 -0.34 0.01 -0.26 31 32 33 B B A Frequencies -- 1277.9872 1341.4040 1374.0904 Red. masses -- 1.7133 2.4224 8.3342 Frc consts -- 1.6487 2.5682 9.2714 IR Inten -- 11.2490 10.3449 60.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.04 0.00 0.03 0.24 -0.00 0.16 2 6 -0.02 0.00 0.00 -0.04 0.00 -0.03 -0.24 0.00 0.16 3 6 -0.06 0.00 -0.01 0.01 -0.00 0.09 0.03 0.00 -0.30 4 6 0.12 -0.00 0.06 -0.02 0.00 0.12 0.31 -0.00 0.10 5 6 0.12 -0.00 -0.06 -0.02 0.00 -0.12 -0.31 0.00 0.10 6 6 -0.06 0.00 0.01 0.01 -0.00 -0.09 -0.03 -0.00 -0.30 7 1 -0.08 0.01 0.64 0.00 0.01 0.32 -0.04 0.00 0.22 8 6 0.01 0.00 -0.07 -0.03 -0.01 0.18 -0.01 0.01 0.12 9 7 0.01 -0.01 0.05 -0.01 0.01 -0.05 0.15 0.01 -0.09 10 7 0.01 -0.01 -0.05 -0.01 0.01 0.05 -0.15 -0.01 -0.09 11 6 0.01 0.00 0.07 -0.03 -0.01 -0.18 0.01 -0.01 0.12 12 8 -0.03 0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.01 13 1 -0.12 0.06 -0.15 0.29 -0.07 0.24 0.21 0.06 0.07 14 1 -0.12 0.06 0.15 0.29 -0.07 -0.24 -0.21 -0.06 0.07 15 8 -0.03 0.00 0.00 0.03 -0.00 -0.02 -0.01 0.00 0.01 16 1 -0.08 0.01 -0.64 0.00 0.01 -0.32 0.04 -0.00 0.22 17 1 0.07 -0.00 -0.05 0.35 -0.01 -0.25 0.24 -0.01 -0.11 18 1 0.07 -0.00 0.05 0.35 -0.01 0.25 -0.24 0.01 -0.11 34 35 36 A A B Frequencies -- 1383.8379 1428.1798 1500.9046 Red. masses -- 6.5929 1.4539 2.1027 Frc consts -- 7.4387 1.7473 2.7908 IR Inten -- 148.8437 43.1006 0.0892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.04 0.01 0.00 -0.02 -0.09 0.00 -0.11 2 6 0.13 -0.00 -0.04 -0.01 -0.00 -0.02 -0.09 0.00 0.11 3 6 0.01 0.00 0.09 -0.01 0.00 0.03 0.08 -0.00 0.03 4 6 -0.07 0.00 -0.16 0.01 0.00 0.03 -0.04 0.00 -0.12 5 6 0.07 -0.00 -0.16 -0.01 -0.00 0.03 -0.04 0.00 0.12 6 6 -0.01 -0.00 0.09 0.01 -0.00 0.03 0.08 -0.00 -0.03 7 1 -0.01 -0.00 0.04 0.02 -0.00 -0.12 0.10 -0.00 0.13 8 6 -0.01 0.02 0.28 0.03 0.01 -0.11 0.01 0.01 -0.02 9 7 0.27 0.01 -0.15 0.04 0.01 0.03 0.03 -0.00 -0.05 10 7 -0.27 -0.01 -0.15 -0.04 -0.01 0.03 0.03 -0.00 0.05 11 6 0.01 -0.02 0.28 -0.03 -0.01 -0.11 0.01 0.01 0.02 12 8 0.07 -0.01 -0.02 0.04 -0.00 0.02 -0.01 0.00 -0.00 13 1 0.40 0.07 0.16 0.58 -0.01 0.35 -0.33 -0.04 -0.12 14 1 -0.40 -0.07 0.16 -0.58 0.01 0.35 -0.33 -0.04 0.12 15 8 -0.07 0.01 -0.02 -0.04 0.00 0.02 -0.01 0.00 0.00 16 1 0.01 0.00 0.04 -0.02 0.00 -0.12 0.10 -0.00 -0.13 17 1 -0.21 0.00 0.16 0.04 -0.00 -0.05 0.50 -0.01 -0.22 18 1 0.21 -0.00 0.16 -0.04 0.00 -0.05 0.50 -0.01 0.22 37 38 39 A B A Frequencies -- 1524.1397 1530.2072 1632.3109 Red. masses -- 2.6390 1.8775 6.7518 Frc consts -- 3.6119 2.5902 10.5993 IR Inten -- 0.0034 11.6283 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 -0.04 -0.03 0.00 -0.05 0.33 -0.01 0.09 2 6 -0.09 0.00 -0.04 -0.03 0.00 0.05 -0.33 0.01 0.09 3 6 0.00 -0.00 0.17 0.03 -0.00 -0.00 0.17 -0.00 0.02 4 6 0.15 -0.00 -0.09 -0.01 0.00 -0.06 -0.32 0.01 -0.09 5 6 -0.15 0.00 -0.09 -0.01 0.00 0.06 0.32 -0.01 -0.09 6 6 -0.00 0.00 0.17 0.03 -0.00 0.00 -0.17 0.00 0.02 7 1 0.01 -0.00 -0.57 0.04 0.00 0.03 -0.18 0.00 -0.04 8 6 -0.01 0.00 0.03 -0.02 -0.01 -0.08 0.05 -0.01 0.03 9 7 -0.01 0.00 -0.01 -0.08 0.00 0.11 0.01 -0.00 0.00 10 7 0.01 -0.00 -0.01 -0.08 0.00 -0.11 -0.01 0.00 0.00 11 6 0.01 -0.00 0.03 -0.02 -0.01 0.08 -0.05 0.01 0.03 12 8 -0.04 0.00 0.00 0.04 -0.00 -0.01 0.06 -0.01 -0.01 13 1 -0.07 0.01 -0.05 0.62 0.11 0.19 -0.01 -0.01 0.01 14 1 0.07 -0.01 -0.05 0.62 0.11 -0.19 0.01 0.01 0.01 15 8 0.04 -0.00 0.00 0.04 -0.00 0.01 -0.06 0.01 -0.01 16 1 -0.01 0.00 -0.57 0.04 0.00 -0.03 0.18 -0.00 -0.04 17 1 0.20 -0.00 -0.23 0.16 -0.00 -0.06 0.34 -0.00 -0.30 18 1 -0.20 0.00 -0.23 0.16 -0.00 0.06 -0.34 0.00 -0.30 40 41 42 B B A Frequencies -- 1660.1185 1774.8789 1790.0012 Red. masses -- 5.9578 9.2218 9.7358 Frc consts -- 9.6741 17.1161 18.3794 IR Inten -- 31.7252 618.0821 6.6892 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.21 0.00 -0.00 0.02 -0.03 0.00 -0.01 2 6 0.09 -0.00 -0.21 0.00 -0.00 -0.02 0.03 -0.00 -0.01 3 6 -0.02 -0.00 0.34 0.02 -0.00 0.05 -0.03 0.00 0.01 4 6 -0.04 0.00 -0.23 -0.07 0.00 -0.03 0.11 -0.00 -0.02 5 6 -0.04 0.00 0.23 -0.07 0.00 0.03 -0.11 0.00 -0.02 6 6 -0.02 -0.00 -0.34 0.02 -0.00 -0.05 0.03 -0.00 0.01 7 1 -0.04 0.00 0.43 0.03 -0.00 0.08 0.04 0.00 -0.00 8 6 -0.04 0.01 -0.04 0.49 -0.05 0.05 0.50 -0.05 0.04 9 7 0.00 -0.00 -0.00 -0.07 0.00 0.01 -0.08 -0.01 0.02 10 7 0.00 -0.00 0.00 -0.07 0.00 -0.01 0.08 0.01 0.02 11 6 -0.04 0.01 0.04 0.49 -0.05 -0.05 -0.50 0.05 0.04 12 8 0.03 -0.00 -0.01 -0.29 0.03 0.02 0.29 -0.03 -0.02 13 1 -0.04 0.01 -0.02 0.34 0.02 0.19 -0.32 -0.02 -0.16 14 1 -0.04 0.01 0.02 0.34 0.02 -0.19 0.32 0.02 -0.16 15 8 0.03 -0.00 0.01 -0.29 0.03 -0.02 -0.29 0.03 -0.02 16 1 -0.04 0.00 -0.43 0.03 -0.00 -0.08 -0.04 -0.00 -0.00 17 1 -0.30 0.01 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.04 18 1 -0.30 0.01 0.01 0.00 0.00 0.03 0.04 -0.00 0.04 43 44 45 B A B Frequencies -- 3194.9679 3209.5212 3228.7071 Red. masses -- 1.0871 1.0923 1.0925 Frc consts -- 6.5381 6.6294 6.7102 IR Inten -- 4.1753 14.4998 0.7905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.03 -0.00 -0.05 -0.00 0.00 0.01 2 6 -0.03 0.00 -0.05 -0.03 0.00 -0.05 -0.00 0.00 -0.01 3 6 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.06 0.00 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 0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.06 0.00 -0.00 7 1 -0.15 0.00 -0.00 0.24 -0.00 0.00 0.69 -0.01 0.01 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.15 0.00 0.00 -0.24 0.00 0.00 0.69 -0.01 -0.01 17 1 0.34 -0.01 0.60 0.33 -0.00 0.57 0.07 -0.00 0.13 18 1 0.34 -0.01 -0.60 -0.33 0.00 0.57 0.07 -0.00 -0.13 46 47 48 A A B Frequencies -- 3230.7780 3575.3131 3576.1178 Red. masses -- 1.0943 1.0760 1.0792 Frc consts -- 6.7298 8.1041 8.1313 IR Inten -- 6.7753 83.0567 13.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 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 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.66 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.02 0.02 -0.04 0.02 -0.02 0.04 10 7 -0.00 0.00 0.00 0.02 -0.02 -0.04 0.02 -0.02 -0.04 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 -0.00 0.00 -0.30 0.26 0.58 -0.30 0.26 0.58 14 1 -0.00 0.00 0.00 0.30 -0.26 0.58 -0.30 0.26 -0.58 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.66 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.12 0.00 -0.20 0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.00 -0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 162.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1376.035877 1668.421227 3039.452627 X 0.000000 0.999014 0.044389 Y 0.000000 -0.044389 0.999014 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) 0.06294 0.05191 0.02850 Rotational constants (GHZ): 1.31155 1.08171 0.59377 Zero-point vibrational energy 351215.0 (Joules/Mol) 83.94239 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.69 172.43 277.52 345.02 382.71 (Kelvin) 542.02 579.55 607.11 653.85 685.10 778.35 798.91 862.34 896.74 980.60 1037.18 1038.65 1145.61 1150.28 1165.31 1205.42 1323.33 1426.23 1459.78 1512.39 1565.20 1584.51 1668.26 1714.20 1764.21 1838.74 1929.98 1977.01 1991.03 2054.83 2159.47 2192.90 2201.63 2348.53 2388.54 2553.65 2575.41 4596.85 4617.79 4645.39 4648.37 5144.08 5145.24 Zero-point correction= 0.133771 (Hartree/Particle) Thermal correction to Energy= 0.142637 Thermal correction to Enthalpy= 0.143581 Thermal correction to Gibbs Free Energy= 0.100324 Sum of electronic and zero-point Energies= -568.277198 Sum of electronic and thermal Energies= -568.268331 Sum of electronic and thermal Enthalpies= -568.267387 Sum of electronic and thermal Free Energies= -568.310645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.506 35.258 91.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.157 Rotational 0.889 2.981 28.946 Vibrational 87.729 29.297 20.940 Vibration 1 0.605 1.945 3.364 Vibration 2 0.609 1.933 3.103 Vibration 3 0.635 1.850 2.200 Vibration 4 0.657 1.780 1.804 Vibration 5 0.672 1.735 1.622 Vibration 6 0.747 1.520 1.052 Vibration 7 0.768 1.464 0.952 Vibration 8 0.784 1.422 0.885 Vibration 9 0.813 1.351 0.782 Vibration 10 0.833 1.303 0.720 Vibration 11 0.896 1.159 0.563 Vibration 12 0.911 1.128 0.533 Vibration 13 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.715084D-46 -46.145643 -106.254270 Total V=0 0.242416D+16 15.384562 35.424263 Vib (Bot) 0.186542D-59 -59.729223 -137.531618 Vib (Bot) 1 0.195764D+01 0.291733 0.671739 Vib (Bot) 2 0.170528D+01 0.231796 0.533730 Vib (Bot) 3 0.103652D+01 0.015576 0.035864 Vib (Bot) 4 0.817765D+00 -0.087372 -0.201180 Vib (Bot) 5 0.728020D+00 -0.137857 -0.317427 Vib (Bot) 6 0.481045D+00 -0.317815 -0.731795 Vib (Bot) 7 0.441576D+00 -0.354994 -0.817405 Vib (Bot) 8 0.415503D+00 -0.381425 -0.878264 Vib (Bot) 9 0.375986D+00 -0.424828 -0.978203 Vib (Bot) 10 0.352383D+00 -0.452986 -1.043038 Vib (Bot) 11 0.292592D+00 -0.533737 -1.228975 Vib (Bot) 12 0.281192D+00 -0.550997 -1.268718 Vib (Bot) 13 0.249299D+00 -0.603279 -1.389102 Vib (V=0) 0.632386D+02 1.800982 4.146914 Vib (V=0) 1 0.252048D+01 0.401484 0.924450 Vib (V=0) 2 0.227707D+01 0.357377 0.822891 Vib (V=0) 3 0.165081D+01 0.217697 0.501266 Vib (V=0) 4 0.145851D+01 0.163909 0.377415 Vib (V=0) 5 0.138318D+01 0.140880 0.324388 Vib (V=0) 6 0.119383D+01 0.076944 0.177169 Vib (V=0) 7 0.116708D+01 0.067099 0.154501 Vib (V=0) 8 0.115011D+01 0.060739 0.139858 Vib (V=0) 9 0.112559D+01 0.051381 0.118309 Vib (V=0) 10 0.111170D+01 0.045987 0.105888 Vib (V=0) 11 0.107932D+01 0.033150 0.076330 Vib (V=0) 12 0.107365D+01 0.030861 0.071060 Vib (V=0) 13 0.105870D+01 0.024775 0.057045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.810772D+08 7.908899 18.210913 Rotational 0.472804D+06 5.674681 13.066436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006200 -0.000011435 0.000015939 2 6 -0.000006105 0.000011487 -0.000015939 3 6 0.000007056 -0.000008432 0.000018547 4 6 0.000001642 -0.000022964 -0.000025845 5 6 0.000001833 0.000022949 0.000025845 6 6 0.000007126 0.000008373 -0.000018547 7 1 0.000000115 -0.000004035 0.000004127 8 6 -0.000078839 -0.000024597 -0.000046049 9 7 0.000087529 -0.000034116 -0.000152678 10 7 0.000087810 0.000033387 0.000152678 11 6 -0.000078632 0.000025252 0.000046049 12 8 0.000010399 0.000000066 -0.000047989 13 1 -0.000021493 -0.000002181 -0.000037524 14 1 -0.000021474 0.000002360 0.000037524 15 8 0.000010398 -0.000000152 0.000047989 16 1 0.000000148 0.000004034 -0.000004127 17 1 -0.000000698 -0.000010196 0.000000402 18 1 -0.000000613 0.000010202 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152678 RMS 0.000041982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113348 RMS 0.000019058 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 --- 0.00528 0.00734 0.00816 0.01149 0.01168 Eigenvalues --- 0.01765 0.01778 0.01961 0.02217 0.02347 Eigenvalues --- 0.02605 0.02752 0.02758 0.04028 0.04733 Eigenvalues --- 0.10341 0.10991 0.11238 0.11550 0.12411 Eigenvalues --- 0.12569 0.17744 0.18563 0.19228 0.19334 Eigenvalues --- 0.21019 0.21108 0.22949 0.24327 0.28009 Eigenvalues --- 0.30527 0.31919 0.35654 0.36150 0.36196 Eigenvalues --- 0.36579 0.36979 0.37831 0.39642 0.40722 Eigenvalues --- 0.42371 0.45568 0.45617 0.45832 0.47456 Eigenvalues --- 0.51189 0.82280 0.83072 Angle between quadratic step and forces= 70.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026782 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 2.63D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64927 -0.00001 0.00000 -0.00002 -0.00002 2.64924 R2 2.62860 0.00001 0.00000 0.00003 0.00003 2.62863 R3 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R4 2.62860 0.00001 0.00000 0.00003 0.00003 2.62863 R5 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R6 2.64459 0.00000 0.00000 0.00001 0.00001 2.64460 R7 2.05023 -0.00000 0.00000 -0.00001 -0.00001 2.05022 R8 2.65667 -0.00001 0.00000 -0.00008 -0.00008 2.65659 R9 2.80302 -0.00000 0.00000 -0.00003 -0.00003 2.80298 R10 2.64459 0.00000 0.00000 0.00001 0.00001 2.64460 R11 2.80302 -0.00000 0.00000 -0.00003 -0.00003 2.80298 R12 2.05023 -0.00000 0.00000 -0.00001 -0.00001 2.05022 R13 2.61735 0.00005 0.00000 0.00026 0.00026 2.61761 R14 2.31417 -0.00005 0.00000 -0.00009 -0.00009 2.31408 R15 2.67029 0.00011 0.00000 0.00059 0.00059 2.67088 R16 1.91750 -0.00003 0.00000 -0.00005 -0.00005 1.91745 R17 2.61735 0.00005 0.00000 0.00026 0.00026 2.61761 R18 1.91750 -0.00003 0.00000 -0.00005 -0.00005 1.91745 R19 2.31417 -0.00005 0.00000 -0.00009 -0.00009 2.31408 A1 2.09930 0.00000 0.00000 0.00001 0.00001 2.09931 A2 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A3 2.09167 -0.00000 0.00000 -0.00001 -0.00001 2.09167 A4 2.09930 0.00000 0.00000 0.00001 0.00001 2.09931 A5 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A6 2.09167 -0.00000 0.00000 -0.00001 -0.00001 2.09167 A7 2.08971 -0.00000 0.00000 -0.00003 -0.00003 2.08967 A8 2.12632 0.00000 0.00000 0.00001 0.00001 2.12633 A9 2.06716 0.00000 0.00000 0.00002 0.00002 2.06718 A10 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A11 2.07881 -0.00001 0.00000 -0.00004 -0.00004 2.07877 A12 2.10979 0.00001 0.00000 0.00002 0.00002 2.10981 A13 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A14 2.10979 0.00001 0.00000 0.00002 0.00002 2.10981 A15 2.07881 -0.00001 0.00000 -0.00004 -0.00004 2.07877 A16 2.08971 -0.00000 0.00000 -0.00003 -0.00003 2.08967 A17 2.12632 0.00000 0.00000 0.00001 0.00001 2.12633 A18 2.06716 0.00000 0.00000 0.00002 0.00002 2.06718 A19 2.01048 0.00002 0.00000 0.00016 0.00016 2.01064 A20 2.17361 0.00001 0.00000 -0.00002 -0.00002 2.17359 A21 2.09899 -0.00003 0.00000 -0.00014 -0.00014 2.09885 A22 2.13403 -0.00003 0.00000 -0.00028 -0.00028 2.13375 A23 1.98010 0.00003 0.00000 -0.00018 -0.00018 1.97992 A24 1.96925 -0.00001 0.00000 -0.00052 -0.00052 1.96874 A25 2.13403 -0.00003 0.00000 -0.00028 -0.00028 2.13375 A26 1.96925 -0.00001 0.00000 -0.00052 -0.00052 1.96874 A27 1.98010 0.00003 0.00000 -0.00018 -0.00018 1.97992 A28 2.01048 0.00002 0.00000 0.00016 0.00016 2.01064 A29 2.17361 0.00001 0.00000 -0.00002 -0.00002 2.17359 A30 2.09899 -0.00003 0.00000 -0.00014 -0.00014 2.09885 D1 0.00052 0.00000 0.00000 0.00014 0.00014 0.00066 D2 3.14084 0.00000 0.00000 0.00027 0.00027 3.14112 D3 3.14084 0.00000 0.00000 0.00027 0.00027 3.14112 D4 -0.00202 0.00001 0.00000 0.00040 0.00040 -0.00161 D5 0.00301 -0.00000 0.00000 -0.00006 -0.00006 0.00295 D6 -3.13804 -0.00000 0.00000 -0.00019 -0.00019 -3.13824 D7 -3.13731 -0.00000 0.00000 -0.00019 -0.00019 -3.13751 D8 0.00482 -0.00001 0.00000 -0.00032 -0.00032 0.00450 D9 0.00301 -0.00000 0.00000 -0.00006 -0.00006 0.00295 D10 -3.13804 -0.00000 0.00000 -0.00019 -0.00019 -3.13824 D11 -3.13731 -0.00000 0.00000 -0.00019 -0.00019 -3.13751 D12 0.00482 -0.00001 0.00000 -0.00032 -0.00032 0.00450 D13 -0.01004 -0.00000 0.00000 -0.00010 -0.00010 -0.01014 D14 -3.11980 -0.00001 0.00000 -0.00029 -0.00029 -3.12009 D15 3.13103 0.00000 0.00000 0.00002 0.00002 3.13105 D16 0.02127 -0.00000 0.00000 -0.00017 -0.00017 0.02111 D17 0.01359 0.00001 0.00000 0.00019 0.00019 0.01378 D18 3.12278 0.00001 0.00000 0.00038 0.00038 3.12315 D19 3.12278 0.00001 0.00000 0.00038 0.00038 3.12315 D20 -0.05123 0.00001 0.00000 0.00057 0.00057 -0.05065 D21 -3.04683 0.00000 0.00000 -0.00001 -0.00001 -3.04684 D22 0.07974 0.00001 0.00000 0.00007 0.00007 0.07980 D23 0.12689 -0.00000 0.00000 -0.00020 -0.00020 0.12669 D24 -3.02973 0.00000 0.00000 -0.00012 -0.00012 -3.02985 D25 -0.01004 -0.00000 0.00000 -0.00010 -0.00010 -0.01014 D26 3.13103 0.00000 0.00000 0.00002 0.00002 3.13105 D27 -3.11980 -0.00001 0.00000 -0.00029 -0.00029 -3.12009 D28 0.02127 -0.00000 0.00000 -0.00017 -0.00017 0.02111 D29 0.12689 -0.00000 0.00000 -0.00020 -0.00020 0.12669 D30 -3.02973 0.00000 0.00000 -0.00012 -0.00012 -3.02985 D31 -3.04683 0.00000 0.00000 -0.00001 -0.00001 -3.04684 D32 0.07974 0.00001 0.00000 0.00007 0.00007 0.07980 D33 -0.29208 -0.00000 0.00000 -0.00046 -0.00046 -0.29254 D34 -2.74820 0.00002 0.00000 0.00119 0.00119 -2.74701 D35 2.86385 -0.00001 0.00000 -0.00053 -0.00053 2.86331 D36 0.40772 0.00001 0.00000 0.00112 0.00112 0.40884 D37 0.39989 -0.00000 0.00000 0.00078 0.00078 0.40066 D38 2.85979 -0.00000 0.00000 -0.00075 -0.00075 2.85904 D39 2.85979 -0.00000 0.00000 -0.00075 -0.00075 2.85904 D40 -0.96350 -0.00001 0.00000 -0.00227 -0.00227 -0.96577 D41 -0.29208 -0.00000 0.00000 -0.00046 -0.00046 -0.29254 D42 2.86385 -0.00001 0.00000 -0.00053 -0.00053 2.86331 D43 -2.74820 0.00002 0.00000 0.00119 0.00119 -2.74701 D44 0.40772 0.00001 0.00000 0.00112 0.00112 0.40884 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.258306D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,6) 1.391 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,3) 1.391 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3995 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0849 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4059 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R13 R(8,9) 1.385 -DE/DX = 0.0001 ! ! R14 R(8,15) 1.2246 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4131 -DE/DX = 0.0001 ! ! R16 R(9,14) 1.0147 -DE/DX = 0.0 ! ! R17 R(10,11) 1.385 -DE/DX = 0.0001 ! ! R18 R(10,13) 1.0147 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2246 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2812 -DE/DX = 0.0 ! ! A2 A(2,1,18) 119.8748 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.8439 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2812 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.8748 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.8439 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7314 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.8291 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.4395 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9854 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.882 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9854 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.882 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.107 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7314 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.8291 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4395 -DE/DX = 0.0 ! ! A19 A(5,8,9) 115.1921 -DE/DX = 0.0 ! ! A20 A(5,8,15) 124.5389 -DE/DX = 0.0 ! ! A21 A(9,8,15) 120.2634 -DE/DX = 0.0 ! ! A22 A(8,9,10) 122.2709 -DE/DX = 0.0 ! ! A23 A(8,9,14) 113.4511 -DE/DX = 0.0 ! ! A24 A(10,9,14) 112.83 -DE/DX = 0.0 ! ! A25 A(9,10,11) 122.2709 -DE/DX = 0.0 ! ! A26 A(9,10,13) 112.83 -DE/DX = 0.0 ! ! A27 A(11,10,13) 113.4511 -DE/DX = 0.0 ! ! A28 A(4,11,10) 115.1921 -DE/DX = 0.0 ! ! A29 A(4,11,12) 124.5389 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.2634 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0298 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9571 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 179.9571 -DE/DX = 0.0 ! ! D4 D(18,1,2,17) -0.1155 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1725 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7967 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) -179.7549 -DE/DX = 0.0 ! ! D8 D(18,1,6,7) 0.2759 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1725 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -179.7967 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7549 -DE/DX = 0.0 ! ! D12 D(17,2,3,16) 0.2759 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5752 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.7513 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 179.395 -DE/DX = 0.0 ! ! D16 D(16,3,4,11) 1.2189 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.7787 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 178.9219 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 178.9219 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -2.935 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) -174.5707 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 4.5685 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 7.2701 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) -173.5907 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.5752 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.395 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -178.7513 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 1.2189 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 7.2701 -DE/DX = 0.0 ! ! D30 D(4,5,8,15) -173.5907 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -174.5707 -DE/DX = 0.0 ! ! D32 D(6,5,8,15) 4.5685 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) -16.7347 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) -157.4603 -DE/DX = 0.0 ! ! D35 D(15,8,9,10) 164.0863 -DE/DX = 0.0 ! ! D36 D(15,8,9,14) 23.3607 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 22.9119 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 163.8538 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 163.8538 -DE/DX = 0.0 ! ! D40 D(14,9,10,13) -55.2043 -DE/DX = 0.0 ! ! D41 D(9,10,11,4) -16.7347 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 164.0863 -DE/DX = 0.0 ! ! D43 D(13,10,11,4) -157.4603 -DE/DX = 0.0 ! ! D44 D(13,10,11,12) 23.3607 -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 0.153608D+00 0.390432D+00 0.130234D+01 x -0.153606D+00 -0.390428D+00 -0.130233D+01 y 0.639264D-03 0.162485D-02 0.541990D-02 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 0.953463D+02 0.141289D+02 0.157205D+02 aniso 0.898467D+02 0.133139D+02 0.148137D+02 xx 0.130570D+03 0.193485D+02 0.215281D+02 yx -0.394271D+00 -0.584250D-01 -0.650066D-01 yy 0.358336D+02 0.531000D+01 0.590817D+01 zx -0.876900D-02 -0.129943D-02 -0.144581D-02 zy -0.210707D+01 -0.312235D+00 -0.347409D+00 zz 0.119635D+03 0.177281D+02 0.197252D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00016858 -0.01826220 -0.00645214 6 2.64897473 0.00723866 -0.00645214 6 3.97436595 0.02058720 -2.27641102 6 2.65257512 0.01537187 -4.56697472 6 -0.00376897 -0.02639540 -4.56697472 6 -1.32555980 -0.03161074 -2.27641102 1 -3.37499759 -0.04517259 -2.33179851 6 -1.44326934 0.01258595 -6.97180845 7 0.00484416 -0.20892282 -9.14077347 7 2.64396199 0.19789928 -9.14077347 6 4.09207549 -0.02360949 -6.97180845 8 6.39442950 -0.20410085 -7.12002348 1 3.50401353 -0.49803002 -10.70691681 1 -0.85520738 0.48700648 -10.70691681 8 -3.74562335 0.19307731 -7.12002348 1 6.02380373 0.03414906 -2.33179851 1 3.67150337 0.01887632 1.77370149 1 -1.02269723 -0.02989985 1.77370149 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153608D+00 0.390432D+00 0.130234D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153608D+00 0.390432D+00 0.130234D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.953463D+02 0.141289D+02 0.157205D+02 aniso 0.898467D+02 0.133139D+02 0.148137D+02 xx 0.119616D+03 0.177253D+02 0.197221D+02 yx -0.245577D+01 -0.363908D+00 -0.404902D+00 yy 0.358510D+02 0.531257D+01 0.591103D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.130572D+03 0.193487D+02 0.215284D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C8H6N2O2\BESSELMAN\29-Mar-20 21\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H6O2N2 tautomer of 1,4-phthalazinediol C2\\0,1\C,0.0033740759, -0.0096783525,-0.0000489912\C,0.0034545109,0.0096499345,1.4017489788\C ,1.2046961619,0.01463335,2.1030803387\C,2.4167761746,0.0039182474,1.40 3636299\C,2.4166598511,-0.0240335607,-0.0019362994\C,1.2045326425,-0.0 246598386,-0.7013803451\H,1.2337935353,-0.0364716667,-1.7858568591\C,3 .6893046947,-0.0118720604,-0.7637663382\N,4.8365870699,-0.1306749533,0 .0030235104\N,4.8375071735,0.0904142697,1.3986765013\C,3.6892757081,-0 .0188353819,2.1654663442\O,3.7673306563,-0.1096017129,3.3842065581\H,5 .6647426379,-0.2794042919,1.8553248543\H,5.666871977,0.2322455047,-0.4 536248384\O,3.7681124168,0.0782414552,-1.9825065518\H,1.2340543487,0.0 262012231,3.1875568528\H,-0.9385190663,0.0219804195,1.9428175168\H,-0. 9386694995,-0.0141681222,-0.541117534\\Version=ES64L-G16RevC.01\State= 1-A\HF=-568.4109687\RMSD=4.409e-09\RMSF=4.198e-05\ZeroPoint=0.1337707\ Thermal=0.1426373\ETot=-568.2683315\HTot=-568.2673873\GTot=-568.310645 1\Dipole=-0.1536064,0.0006393,0.\DipoleDeriv=0.1664377,-0.0003524,0.14 06474,0.0016728,-0.0930859,0.0011663,0.0456933,-0.0007725,-0.0270222,0 .1664088,-0.0018075,-0.1406328,-0.0038327,-0.0930569,0.0023369,-0.0456 982,-0.0003922,-0.0270222,-0.1864669,0.0030456,0.1082918,0.0017324,-0. 0845632,-0.0000557,-0.0584531,0.0056746,0.0916696,-0.2491171,0.0003173 ,-0.1879894,0.0163047,0.0184798,-0.0024413,-0.3224324,0.0023412,-0.131 8519,-0.2492369,0.0019111,0.1879626,-0.0140763,0.0185996,-0.0040058,0. 3224407,-0.0003425,-0.1318519,-0.1864996,-0.0021971,-0.1082885,-0.0008 839,-0.0845305,0.0008456,0.0584983,0.0051879,0.0916696,0.1055992,-0.00 01374,0.0175199,0.003201,0.1160004,-0.0018604,-0.0204215,-0.0024211,0. 0009465,1.3347209,-0.0898533,0.1700187,-0.0550491,0.3152333,-0.1404258 ,-0.0481409,-0.1149208,1.5680886,-0.7314646,0.1622849,-0.5368592,0.456 1329,-0.2907165,0.0844672,0.1049841,0.0383404,-0.2935137,-0.7365811,-0 .1585737,0.5375436,-0.4524217,-0.2855999,0.0799958,-0.1046614,0.039212 8,-0.2935137,1.3358563,0.0813581,-0.1711816,0.0465539,0.3140979,-0.139 0059,0.0471827,-0.1153175,1.5680886,-0.6471831,0.0059143,-0.1558621,0. 0099837,-0.3920859,0.0802202,-0.0732222,0.0665486,-1.3364665,0.2726988 ,0.0282532,0.0194516,0.1703796,0.2931311,-0.0185835,0.0271413,0.007686 2,0.0975064,0.271047,-0.0280694,-0.0196056,-0.1701958,0.2947829,-0.018 4209,-0.0270763,0.0079119,0.0975064,-0.6472978,-0.0037901,0.1565244,-0 .0078595,-0.3919713,0.0789201,0.0737735,0.0659369,-1.3364665,0.1055744 ,0.0002242,-0.0175347,-0.0031142,0.1160251,-0.0017145,0.0204006,-0.002 591,0.0009465,-0.0622317,0.0019149,0.0653457,0.0034767,0.1146137,-0.00 09912,0.0725767,-0.0013434,0.0306431,-0.0622643,-0.0004427,-0.0653517, -0.0020044,0.1146464,-0.0004472,-0.0725854,-0.0007393,0.0306431\Polar= 130.570002,-0.3942713,35.8336269,-0.008769,-2.1070682,119.6353562\Quad rupole=13.8985718,-1.7319102,-12.1666617,-0.0650505,-0.0007611,-0.1828 982\PG=C02 [X(C8H6N2O2)]\NImag=0\\0.73736404,-0.00190920,0.13442212,0. 02820236,0.00771058,0.68126991,-0.13237898,0.00081423,0.03413951,0.737 35405,-0.00022123,-0.06113517,-0.00396238,-0.00310933,0.13443211,-0.03 417130,-0.00367809,-0.32829941,-0.02813721,0.00794505,0.68126991,0.035 93929,-0.00108123,-0.07564567,-0.29705771,0.00026212,-0.06269521,0.678 78321,-0.00039170,0.00670616,-0.00029146,-0.00062332,-0.06143204,-0.00 129893,-0.00183135,0.13696023,-0.03061160,-0.00026962,-0.02626351,-0.1 2887571,-0.00145824,-0.18830348,0.02064184,0.00720299,0.75365050,-0.01 744612,0.00040113,0.02761844,-0.05849184,-0.00044486,-0.02660669,-0.26 327448,0.00208741,0.11778847,0.66442436,0.00005375,-0.00787853,-0.0000 6612,0.00024261,0.00772643,0.00014730,0.00183359,-0.06519185,-0.001286 11,-0.00420544,0.14181779,0.02760446,-0.00066958,-0.04636788,0.0195826 7,0.00077007,0.05907196,0.06442475,-0.00109720,-0.18203802,-0.03395779 ,0.00324679,0.68808964,-0.05848556,0.00099598,0.02660700,-0.01744925,- 0.00032147,-0.02761804,0.02793542,0.00076848,0.02872826,-0.12626136,-0 .00011526,0.02174001,0.66445816,0.00030851,0.00772016,-0.00007416,0.00 002591,-0.00787541,0.00016376,0.00020217,0.00903790,-0.00052776,0.0006 6201,-0.06057440,-0.00588713,-0.00014478,0.14178399,-0.01957559,0.0009 3303,0.05907196,-0.02760908,-0.00043980,-0.04636788,0.07027114,-0.0007 6355,-0.02612764,-0.02178826,-0.00570598,-0.31314590,0.03398364,0.0029 6404,0.68808964,-0.29703838,0.00169896,0.06268223,0.03594953,0.0008378 2,0.07564063,-0.06475167,0.00017512,0.00193652,0.02792603,-0.00035938, -0.07027506,-0.26329339,-0.00018469,-0.06443165,0.67877616,0.00258440, -0.06145137,-0.00182071,0.00014829,0.00669593,-0.00092107,0.00030685,- 0.00684818,-0.00002220,-0.00092570,0.00904728,-0.00017863,-0.00043851, -0.06517294,-0.00056094,-0.00267848,0.13696728,0.12885911,-0.00253086, -0.18830348,0.03060829,-0.00052440,-0.02626351,-0.00193663,-0.00000609 ,-0.00019072,-0.02873166,-0.00028862,-0.02612764,-0.11779510,-0.000305 69,-0.18203802,-0.02058117,0.00737454,0.75365050,0.00449551,0.00037668 ,0.02815335,-0.00468741,0.00005441,0.00180938,-0.00106443,-0.00002368, -0.00007692,-0.00545099,0.00011210,-0.00146255,0.00562015,-0.00045313, -0.02845126,-0.05969950,0.00042328,0.00648410,0.05746790,-0.00002527,0 .00351795,-0.00037751,0.00010374,0.00746727,-0.00010426,0.00002007,-0. 00041684,0.00004886,-0.00006392,0.00609101,-0.00012925,0.00011116,0.00 364779,-0.00008955,0.00019605,-0.03893701,-0.00334357,-0.00051702,0.02 734323,-0.00169732,-0.00015009,-0.00864003,0.00230665,-0.00004000,0.00 061810,0.00014903,0.00000144,0.00061558,-0.00268999,-0.00000724,0.0007 0310,-0.00088552,-0.00019242,-0.01274966,0.00492332,-0.00352646,-0.346 26239,-0.00546053,0.00379529,0.36696660,-0.00139822,-0.00015847,-0.007 65188,0.00029145,-0.00000939,-0.00190239,0.00576784,-0.00051657,-0.005 10397,0.00844441,0.00035769,0.01400420,-0.18374972,-0.00078799,0.04051 337,-0.04109007,0.00036612,0.00985456,-0.00043560,0.00004728,0.0013720 1,0.58809977,0.00045644,0.00694809,0.00049519,-0.00023804,-0.00041978, 0.00015708,-0.00034932,0.00742682,-0.00029015,0.00079257,-0.00204595,- 0.00006015,-0.00060621,-0.07390222,0.00155399,0.00041178,0.00239298,-0 .00052314,0.00023953,-0.00370138,0.00019560,0.00438526,0.18944736,-0.0 0833162,0.00001753,-0.00080415,-0.00064784,0.00005245,-0.00283791,-0.0 0269953,0.00000839,-0.00633519,0.02997025,-0.00008835,-0.01851193,0.03 023207,-0.00064676,-0.12226405,-0.00210574,0.00042271,0.02141047,-0.00 428774,-0.00009692,-0.00233003,-0.03574285,-0.04606976,0.96360396,-0.0 0079144,-0.00008163,0.00045487,-0.00018418,0.00001731,0.00067990,-0.00 167109,-0.00033953,0.00109374,0.00115390,0.00022583,-0.00427458,-0.044 41425,0.00180737,-0.01439768,0.00045480,-0.00036544,0.00617378,0.00131 259,0.00017587,-0.00008721,-0.25913950,0.01819331,-0.04269138,0.729873 46,-0.00081013,-0.00036477,-0.00011454,-0.00034323,0.00029562,-0.00079 971,0.00142817,-0.00066309,-0.00026515,-0.00157707,-0.00032453,0.00041 169,-0.00191332,0.00916182,-0.00344835,-0.00086962,0.00256245,0.000482 04,-0.00037322,0.00001104,-0.00002204,-0.01183971,-0.04169656,-0.00550 625,0.14175755,0.10114333,-0.00105414,0.00032604,0.00408780,-0.0020309 5,-0.00015694,-0.00260177,0.00324761,0.00029990,-0.00056882,-0.0094048 8,0.00038803,-0.00049395,0.00160484,-0.00053576,0.01853323,0.00793466, -0.00054364,-0.00240747,0.00097445,0.00002748,-0.00019421,-0.06229693, 0.02068707,-0.15387017,-0.02884208,-0.05383969,0.63996886,-0.00018144, -0.00001334,-0.00068653,-0.00078399,0.00008512,-0.00045580,0.00046523, 0.00038290,-0.00616955,-0.04440965,-0.00136147,0.01436848,0.00116504,- 0.00023823,0.00427785,-0.00168008,0.00034800,-0.00109591,-0.00043822,- 0.00002466,-0.00024749,-0.00325750,-0.00260593,-0.03695002,-0.12963892 ,-0.00452779,0.00295079,0.72747022,0.00034720,0.00029287,-0.00079403,0 .00081362,-0.00037222,-0.00011075,0.00088707,0.00255202,0.00053341,0.0 0235923,0.00915723,-0.00356806,0.00156467,-0.00033567,0.00037610,-0.00 141970,-0.00065410,-0.00025604,-0.00004692,0.00001616,0.00000314,-0.00 483840,-0.01038898,0.00810359,0.00552483,-0.00985369,-0.02912933,-0.14 697081,0.10354658,0.00202957,-0.00017384,-0.00260177,0.00105682,0.0003 1725,0.00408780,-0.00793891,-0.00047758,-0.00240747,-0.00160924,-0.000 52239,0.01853323,0.00940779,0.00030974,-0.00049395,-0.00324500,0.00032 692,-0.00056882,0.00044019,0.00004027,0.00011971,-0.00288335,-0.011085 64,-0.01850078,-0.00319314,-0.02910376,-0.25795813,0.02839296,-0.05407 789,0.63996886,0.00029346,0.00000345,0.00190363,-0.00140012,0.00022796 ,0.00765573,-0.04109353,-0.00000416,-0.00985857,-0.18373050,0.00170215 ,-0.04049904,0.00843411,-0.00044492,-0.01400422,0.00577516,0.00053032, 0.00510138,0.00208813,0.00011019,0.00085117,0.03098925,-0.00435229,0.0 0898180,-0.00319603,0.00477853,0.00279098,-0.25917732,0.01364992,0.062 46695,0.58799916,0.00023210,-0.00042179,0.00014124,-0.00038695,0.00694 999,0.00043148,-0.00004981,0.00239644,-0.00044110,0.00152038,-0.073921 44,0.00189114,-0.00087980,-0.00203565,0.00005641,0.00036307,0.00741950 ,-0.00033262,-0.00001150,0.00083253,-0.00004916,0.00408501,-0.00112213 ,0.00240529,0.00254606,-0.01045045,-0.01110925,-0.01638310,-0.04165875 ,0.02016784,-0.00770263,0.18954797,0.00064825,0.00004706,-0.00283791,0 .00833148,-0.00005182,-0.00080415,0.00210918,0.00040516,0.02141047,-0. 03023641,-0.00039510,-0.12226405,-0.02996995,0.00016110,-0.01851193,0. 00269951,-0.00001408,-0.00633519,-0.00161224,-0.00005526,-0.00024819,- 0.00896147,0.00247996,-0.00880183,0.03701619,0.00779576,-0.01850078,0. 04264407,-0.00586139,-0.15387017,0.03535816,-0.04636567,0.96360396,0.0 0006230,-0.00006043,-0.00162577,0.00207131,-0.00002448,-0.00115223,-0. 00088200,0.00029856,-0.00066491,0.00361656,0.00220227,-0.04084746,-0.0 0604240,0.00045543,0.00078556,-0.00131680,-0.00024328,-0.00268012,-0.0 0088416,-0.00007715,-0.00030337,-0.00986500,0.00090482,-0.00089848,-0. 00091244,-0.00387994,0.00308864,0.01107155,-0.00314390,0.05574200,-0.1 0771346,0.00384058,-0.04799225,0.10110710,0.00000399,-0.00005965,-0.00 020491,0.00017038,-0.00039782,0.00009794,-0.00051414,-0.00025832,0.000 05337,0.00132127,0.01795596,0.00417607,0.00088832,0.00275308,-0.000131 17,-0.00027725,-0.00134415,0.00020578,0.00002341,-0.00029894,0.0000405 4,-0.00194714,0.00042554,-0.00107118,0.00058924,0.00666278,0.00198734, -0.00409288,0.01340030,0.00893075,0.00753136,-0.07305739,0.04124941,-0 .00130415,0.03791138,0.00043556,0.00001148,0.00071585,-0.00206826,-0.0 0013134,-0.00034203,0.00793755,-0.00029137,-0.00416509,-0.02784038,0.0 0409637,-0.04473766,-0.00585642,0.00033972,0.00469071,-0.00079246,-0.0 0040754,-0.00060952,-0.00020580,-0.00001546,-0.00031382,0.01189936,-0. 00150911,0.00756878,0.00012850,-0.00138197,-0.00900029,0.04494123,0.01 874896,-0.06406508,-0.05440214,0.04071772,-0.67504907,0.03646430,-0.05 611881,0.79473637,-0.00004078,-0.00004201,0.00026443,-0.00049366,0.000 06674,0.00033526,-0.00064850,-0.00031299,-0.00132390,-0.00329567,-0.00 050485,0.00541550,0.00005298,0.00037116,0.00032062,0.00038562,-0.00002 201,-0.00018989,-0.00005499,0.00002743,0.00001105,-0.00000816,-0.00014 627,0.00069666,0.00937159,-0.00340245,0.00518538,-0.30999595,0.1236425 9,-0.13108957,-0.02891324,0.01391718,-0.01646453,0.00555670,-0.0026024 6,-0.00266555,0.32728706,-0.00008280,-0.00000260,0.00025584,-0.0002481 3,-0.00040426,0.00017305,-0.00061735,0.00006909,-0.00020641,-0.0018459 1,0.00422219,0.00173312,-0.00070238,0.00022924,-0.00005544,0.00048687, -0.00039010,0.00014366,0.00007388,0.00003155,0.00000037,0.00320274,-0. 00147838,-0.00213069,-0.01488658,-0.00142738,-0.00590009,0.16146638,-0 .07044701,0.06918948,-0.01471684,0.00125714,0.00399430,-0.00003407,-0. 00385195,-0.00522346,-0.13090299,0.06974073,0.00000356,0.00001185,0.00 007084,0.00018018,-0.00014547,-0.00011944,0.00056084,0.00015531,0.0008 9674,0.00234573,0.00055220,-0.00256984,-0.00045655,-0.00006423,-0.0000 4873,0.00005907,0.00001299,0.00006885,0.00011166,0.00000262,0.00001856 ,0.00787413,0.00141185,-0.00256491,-0.03281219,0.00850532,-0.02248982, -0.12425143,0.05918709,-0.13036402,0.01515857,-0.00778941,0.01887417,- 0.00305329,0.00057358,-0.00232912,0.13715559,-0.06331538,0.14333736,-0 .00049215,-0.00006601,-0.00033380,-0.00003973,0.00004232,-0.00026229,0 .00038169,0.00001559,0.00019107,0.00005575,-0.00036972,-0.00032108,-0. 00327558,0.00056726,-0.00540089,-0.00064071,0.00031890,0.00132214,-0.0 0008842,-0.00000559,-0.00005980,-0.02890450,-0.01366613,0.01649721,-0. 31235231,-0.12162908,0.13166091,0.00952306,0.00331130,-0.00523430,-0.0 0003370,0.00013425,-0.00071437,0.00032477,-0.00017712,-0.00201153,0.00 064769,0.00031193,-0.00036416,0.32944823,0.00024886,-0.00040578,0.0001 7584,0.00008311,-0.00000364,0.00025804,-0.00049329,-0.00038618,0.00014 208,0.00070382,0.00022648,-0.00005277,0.00190832,0.00420211,0.00177813 ,0.00062326,0.00006129,-0.00021742,0.00007767,0.00014389,0.00002174,0. 01496790,0.00124839,0.00385712,-0.15945287,-0.06809065,0.06809599,0.01 479544,-0.00157885,-0.00585672,-0.00321477,-0.00145284,-0.00212482,0.0 0140792,0.00082348,0.00007158,-0.00030607,0.00135217,0.00127844,0.1287 4131,0.06757957,-0.00018138,-0.00014397,-0.00011944,-0.00000346,0.0000 1188,0.00007084,-0.00005896,0.00001348,0.00006885,0.00045600,-0.000068 03,-0.00004873,-0.00234105,0.00057170,-0.00256984,-0.00055952,0.000159 98,0.00089674,0.00000949,0.00006436,0.00002783,-0.01522288,-0.00766297 ,0.01887417,0.12473975,0.05815086,-0.13036402,0.03288184,0.00823192,-0 .02248982,-0.00786210,0.00147734,-0.00256491,0.00258488,-0.00047085,-0 .00234804,0.00037479,0.00127536,-0.00051836,-0.13767783,-0.06217160,0. 14333736,0.00206992,0.00000394,0.00115300,0.00006276,0.00005942,0.0016 2401,-0.00131247,0.00024302,0.00268174,-0.00605298,-0.00038213,-0.0007 8662,0.00358822,-0.00208268,0.04088081,-0.00088016,-0.00029338,0.00066 533,0.00047660,-0.00003870,0.00190830,-0.10780571,-0.00355135,0.048333 92,0.01113194,0.00316278,-0.05566573,-0.00088452,0.00394276,-0.0030720 0,-0.00985561,-0.00081925,0.00088954,0.00345950,0.00038714,-0.00258145 ,0.00031456,-0.00140369,-0.00258871,0.00557799,-0.00004442,0.00305796, 0.10112443,-0.00019092,-0.00039644,0.00008835,-0.00000501,-0.00006011, -0.00021844,0.00027699,-0.00134848,0.00018347,-0.00081502,0.00276365,- 0.00012463,-0.00120168,0.01798429,0.00383595,0.00051932,-0.00026016,0. 00004783,0.00005083,-0.00049965,-0.00011297,-0.00724213,-0.07296514,0. 04084853,0.00411176,0.01333991,0.00939440,-0.00052642,0.00663486,0.002 01298,0.00203272,0.00041615,-0.00107862,-0.00041909,-0.00037843,0.0008 0354,0.00018136,0.00083369,-0.00044932,0.00252397,-0.00387325,0.000548 15,0.00077799,0.03789405,0.00206710,-0.00014855,-0.00034203,-0.0004354 5,0.00001510,0.00071585,0.00078904,-0.00041412,-0.00060952,0.00585905, 0.00029097,0.00469071,0.02787351,0.00386451,-0.04473766,-0.00793970,-0 .00022529,-0.00416509,0.00270399,0.00016734,0.00138665,0.05473916,0.04 026350,-0.67504907,-0.04478362,0.01912237,-0.06406508,-0.00014000,-0.0 0138086,-0.00900029,-0.01191151,-0.00141002,0.00756878,0.00258805,0.00 078203,-0.00625324,0.00201205,0.00005483,-0.00234804,0.00262198,-0.005 24547,-0.00232912,-0.03693013,-0.05581337,0.79473637,-0.00468788,0.000 04676,-0.00181018,0.00449251,-0.00038479,-0.02815552,-0.05970322,-0.00 025043,-0.00651170,0.00562286,0.00043670,0.02844953,-0.00545059,-0.000 01603,0.00146142,-0.00106435,0.00002907,0.00007733,0.00015974,-0.00001 528,0.00000010,0.00208722,0.00000106,0.00161172,-0.00043760,0.00005070 ,-0.00043984,0.00131414,0.00036238,-0.00097419,-0.00043822,-0.00026669 ,0.00428679,0.00047643,-0.00005895,-0.00270250,-0.00008901,-0.00007574 ,-0.00000895,-0.00005583,-0.00007315,-0.00011163,-0.00088367,-0.000018 54,0.00020566,0.05747442,-0.00000257,0.00746774,-0.00008920,0.00001715 ,0.00352094,-0.00014317,-0.00002320,-0.03893329,-0.00328949,-0.0001276 0,0.00364508,-0.00032635,0.00015999,0.00609061,-0.00014142,-0.00001468 ,-0.00041691,0.00004822,0.00000483,-0.00109542,0.00001250,-0.00012063, 0.00083343,-0.00006868,0.00002844,0.00001554,0.00004394,-0.00018671,0. 00000949,0.00003559,-0.00007444,-0.00369877,-0.00013260,0.00003058,-0. 00049949,0.00018984,0.00000752,0.00014447,0.00006444,-0.00002670,0.000 03239,0.00000355,0.00008201,-0.00029943,-0.00001717,0.00026622,0.02733 671,-0.00230690,-0.00002080,0.00061810,0.00169601,-0.00016421,-0.00864 003,-0.00495250,-0.00348536,-0.34626239,0.00088389,-0.00019978,-0.0127 4966,0.00268983,-0.00002963,0.00070310,-0.00014901,0.00000268,0.000615 58,0.,0.00001250,-0.00007045,-0.00085155,-0.00004207,-0.00024819,0.000 24750,0.00000108,0.00011971,0.00008702,-0.00002277,-0.00019421,-0.0013 7033,0.00020702,-0.00233003,-0.00190917,-0.00009708,0.00138665,0.00005 998,0.00002124,0.00002783,-0.00001105,0.00000046,0.00001856,0.00030370 ,0.00003801,-0.00031382,0.00549192,0.00374971,0.36696660,0.00427221,-0 .00003533,-0.00209693,-0.27152402,0.00283573,0.12131606,-0.01925925,0. 00031639,0.01555954,-0.00302913,0.00008285,-0.00402337,0.00019754,-0.0 0005271,-0.00085755,0.00144586,0.00003941,-0.00057708,0.00009943,-0.00 000539,-0.00020681,-0.00001439,0.00004066,-0.00017049,0.00011099,-0.00 000066,-0.00004661,-0.00067197,0.00001366,-0.00034245,-0.00001210,-0.0 0008658,0.00179805,-0.00009682,0.00003367,-0.00045831,-0.00009880,-0.0 0001788,0.00009240,0.00002246,0.00000815,0.00000649,-0.00003347,-0.000 02373,0.00022222,0.00108374,-0.00002476,-0.00011613,0.28674179,0.00037 767,0.00322078,-0.00013669,0.00292135,-0.03821154,-0.00194513,-0.00027 453,0.00339430,0.00006299,0.00005418,0.00756620,-0.00017901,-0.0001075 2,-0.00028131,0.00005103,0.00002850,0.00693513,-0.00016611,0.00002144, -0.00000294,-0.00000238,0.00007455,-0.00141346,-0.00005672,0.00008008, 0.00009164,-0.00008921,-0.00006627,-0.00041256,0.00005659,0.00002963,0 .00041187,0.00000474,0.00002822,0.00005542,0.00003622,0.00000724,0.000 01479,0.00000117,-0.00002020,0.00010672,0.00000691,-0.00001652,0.00015 855,0.00006179,-0.00001098,-0.00415029,0.00003311,-0.00310696,0.026122 23,0.02934064,-0.00031380,-0.01059611,0.12124859,-0.00196762,-0.130658 74,-0.01564061,0.00022442,0.01243511,-0.00306843,-0.00008250,-0.001248 63,-0.00101196,-0.00000298,-0.00078473,-0.00143855,-0.00017348,-0.0058 0541,0.00138044,-0.00002131,-0.00043051,-0.00013719,0.00005578,-0.0001 9427,0.00021263,-0.00006336,-0.00008563,-0.00033437,0.00007851,-0.0001 0946,-0.00049812,-0.00005289,0.00085510,0.00009437,0.00000401,-0.00007 645,-0.00010031,-0.00002467,0.00004262,-0.00000231,0.00001491,0.000015 30,0.00022068,-0.00000867,0.00019108,0.00051061,0.00007013,0.00078317, -0.13043782,0.00220162,0.13458044,-0.27155578,-0.00089348,-0.12132805, 0.00426929,0.00002661,0.00209572,0.00144567,0.00000628,0.00057568,0.00 019884,0.00004871,0.00085794,-0.00302953,0.00000534,0.00402174,-0.0192 5803,-0.00012784,-0.01555847,0.00108368,-0.00001880,0.00011640,-0.0000 1160,0.00009011,-0.00179795,-0.00067152,-0.00001150,0.00034290,0.00011 033,0.00000051,0.00004586,-0.00001545,-0.00005230,0.00017001,-0.000033 12,0.00002533,-0.00022169,0.00002257,-0.00000745,-0.00000643,-0.000098 71,0.00001882,-0.00009239,-0.00009732,-0.00003239,0.00045860,0.0000992 9,0.00000454,0.00020679,0.00076595,-0.00001987,-0.00033828,0.28677545, -0.00097910,-0.03817978,-0.00093532,-0.00038639,0.00322370,-0.00015414 ,0.00001720,0.00693531,-0.00017091,0.00010353,-0.00028261,0.00004389,0 .00003401,0.00756661,-0.00021249,0.00046307,0.00339308,0.00019250,-0.0 0003259,-0.00415023,0.00003214,-0.00002611,0.00041137,0.00001970,0.000 06843,-0.00041302,0.00005374,-0.00008024,0.00009231,-0.00008960,-0.000 08618,-0.00141240,-0.00005814,0.00001811,0.00015821,0.00006364,0.00002 090,0.00010662,0.00000696,-0.00000629,0.00001469,0.00000194,-0.0000269 5,0.00005592,0.00003240,-0.00002230,-0.00000280,-0.00000410,-0.0000165 1,-0.00360553,0.00006192,0.00093740,0.02608856,-0.12126077,-0.00095837 ,-0.13065874,-0.02934223,-0.00006958,-0.01059611,0.00143706,-0.0001854 5,-0.00580541,0.00101190,-0.00001141,-0.00078473,0.00306764,-0.0001080 4,-0.00124863,0.01564194,0.00009423,0.01243511,-0.00051001,0.00007438, 0.00078317,0.00049766,-0.00005703,0.00085510,0.00033501,0.00007572,-0. 00010946,-0.00021315,-0.00006159,-0.00008563,0.00013765,0.00005464,-0. 00019427,-0.00022075,-0.00000683,0.00019108,0.00000244,0.00001489,0.00 001530,0.00010011,-0.00002551,0.00004262,-0.00009433,0.00000479,-0.000 07645,-0.00138057,-0.00000982,-0.00043051,0.00033879,0.00005910,0.0010 8710,0.13045163,0.00111588,0.13458044\\0.00000620,0.00001144,-0.000015 94,0.00000611,-0.00001149,0.00001594,-0.00000706,0.00000843,-0.0000185 5,-0.00000164,0.00002296,0.00002584,-0.00000183,-0.00002295,-0.0000258 4,-0.00000713,-0.00000837,0.00001855,-0.00000011,0.00000404,-0.0000041 3,0.00007884,0.00002460,0.00004605,-0.00008753,0.00003412,0.00015268,- 0.00008781,-0.00003339,-0.00015268,0.00007863,-0.00002525,-0.00004605, -0.00001040,-0.00000007,0.00004799,0.00002149,0.00000218,0.00003752,0. 00002147,-0.00000236,-0.00003752,-0.00001040,0.00000015,-0.00004799,-0 .00000015,-0.00000403,0.00000413,0.00000070,0.00001020,-0.00000040,0.0 0000061,-0.00001020,0.00000040\\\@ The archive entry for this job was punched. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 16 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 29 13:43:24 2021.