Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359439/Gau-2636.inp" -scrdir="/scratch/webmo-13362/359439/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2637. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 7-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C4H5O2N2(+1) 3-position pyrrole nitration arenium ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 N 1 B9 2 A8 3 D7 0 O 10 B10 1 A9 2 D8 0 O 10 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.60909 B2 1.52911 B3 1.37943 B4 1.50683 B5 1.10272 B6 1.10311 B7 1.01788 B8 1.09131 B9 1.51247 B10 1.2191 B11 1.22274 B12 1.11532 A1 109.09513 A2 102.99195 A3 97.15932 A4 122.10505 A5 122.95625 A6 122.11997 A7 121.6102 A8 112.89212 A9 110.64801 A10 118.30291 A11 110.14393 D1 9.82924 D2 -8.65514 D3 -173.14025 D4 -176.96832 D5 141.94606 D6 -139.81038 D7 110.59144 D8 8.78093 D9 -170.81907 D10 -124.68308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6091 estimate D2E/DX2 ! ! R2 R(1,5) 1.5068 estimate D2E/DX2 ! ! R3 R(1,10) 1.5125 estimate D2E/DX2 ! ! R4 R(1,13) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.5291 estimate D2E/DX2 ! ! R6 R(2,9) 1.0913 estimate D2E/DX2 ! ! R7 R(3,4) 1.3794 estimate D2E/DX2 ! ! R8 R(3,8) 1.0179 estimate D2E/DX2 ! ! R9 R(4,5) 1.3403 estimate D2E/DX2 ! ! R10 R(4,7) 1.1031 estimate D2E/DX2 ! ! R11 R(5,6) 1.1027 estimate D2E/DX2 ! ! R12 R(10,11) 1.2191 estimate D2E/DX2 ! ! R13 R(10,12) 1.2227 estimate D2E/DX2 ! ! A1 A(2,1,5) 97.1593 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.8921 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.1439 estimate D2E/DX2 ! ! A4 A(5,1,10) 113.4594 estimate D2E/DX2 ! ! A5 A(5,1,13) 111.459 estimate D2E/DX2 ! ! A6 A(10,1,13) 111.0214 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.0951 estimate D2E/DX2 ! ! A8 A(1,2,9) 121.53 estimate D2E/DX2 ! ! A9 A(3,2,9) 121.6102 estimate D2E/DX2 ! ! A10 A(2,3,4) 102.992 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.12 estimate D2E/DX2 ! ! A12 A(4,3,8) 115.7167 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.145 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.8802 estimate D2E/DX2 ! ! A15 A(5,4,7) 122.9563 estimate D2E/DX2 ! ! A16 A(1,5,4) 113.6525 estimate D2E/DX2 ! ! A17 A(1,5,6) 122.105 estimate D2E/DX2 ! ! A18 A(4,5,6) 124.2031 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.648 estimate D2E/DX2 ! ! A20 A(1,10,12) 118.3029 estimate D2E/DX2 ! ! A21 A(11,10,12) 131.0476 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -8.6551 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 141.0133 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 110.5914 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -99.7401 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -124.6831 estimate D2E/DX2 ! ! D6 D(13,1,2,9) 24.9854 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 4.6678 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -173.1403 estimate D2E/DX2 ! ! D9 D(10,1,5,4) -114.1412 estimate D2E/DX2 ! ! D10 D(10,1,5,6) 68.0508 estimate D2E/DX2 ! ! D11 D(13,1,5,4) 119.6484 estimate D2E/DX2 ! ! D12 D(13,1,5,6) -58.1596 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 8.7809 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -170.8191 estimate D2E/DX2 ! ! D15 D(5,1,10,11) 118.0934 estimate D2E/DX2 ! ! D16 D(5,1,10,12) -61.5066 estimate D2E/DX2 ! ! D17 D(13,1,10,11) -115.4649 estimate D2E/DX2 ! ! D18 D(13,1,10,12) 64.9351 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.8292 estimate D2E/DX2 ! ! D20 D(1,2,3,8) 141.9461 estimate D2E/DX2 ! ! D21 D(9,2,3,4) -139.8104 estimate D2E/DX2 ! ! D22 D(9,2,3,8) -7.6936 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -7.1969 estimate D2E/DX2 ! ! D24 D(2,3,4,7) 171.2835 estimate D2E/DX2 ! ! D25 D(8,3,4,5) -142.9855 estimate D2E/DX2 ! ! D26 D(8,3,4,7) 35.4949 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 1.4774 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 179.2324 estimate D2E/DX2 ! ! D29 D(7,4,5,1) -176.9683 estimate D2E/DX2 ! ! D30 D(7,4,5,6) 0.7866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.609085 3 7 0 1.444974 0.000000 2.109315 4 6 0 2.171282 0.229457 0.959251 5 6 0 1.478061 0.224991 -0.187795 6 1 0 1.921880 0.405400 -1.181001 7 1 0 3.255235 0.429087 1.004556 8 1 0 1.734326 0.531390 2.927840 9 1 0 -0.802869 0.469751 2.179780 10 7 0 -0.490042 -1.304329 -0.588347 11 8 0 -0.946592 -2.024349 0.283050 12 8 0 -0.371686 -1.477695 -1.792929 13 1 0 -0.595835 0.861038 -0.384093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609085 0.000000 3 N 2.556787 1.529110 0.000000 4 C 2.384801 2.278026 1.379428 0.000000 5 C 1.506835 2.337534 2.308339 1.340257 0.000000 6 H 2.291884 3.412118 3.349323 2.161905 1.102715 7 H 3.433628 3.338582 2.163713 1.103114 2.149815 8 H 3.444199 2.242627 1.017882 2.038980 3.141136 9 H 2.369959 1.091310 2.297483 3.223818 3.296659 10 N 1.512471 2.601946 3.566923 3.439506 2.524419 11 O 2.252586 2.598537 3.626682 3.906153 3.340684 12 O 2.352940 3.727658 4.550972 4.117711 2.982810 13 H 1.115318 2.251481 3.335171 3.140128 2.178103 6 7 8 9 10 6 H 0.000000 7 H 2.560284 0.000000 8 H 4.115048 2.454110 0.000000 9 H 4.327036 4.225046 2.645893 0.000000 10 N 3.015258 4.423706 4.547664 3.302688 0.000000 11 O 4.034260 4.918869 4.551268 3.136683 1.219098 12 O 3.030008 4.961481 5.545933 4.445322 1.222736 13 H 2.679842 4.116511 4.062907 2.601809 2.177550 11 12 13 11 O 0.000000 12 O 2.222395 0.000000 13 H 2.982209 2.739477 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171038 0.119258 0.701331 2 6 0 0.876392 -1.082860 0.484632 3 7 0 2.055159 -0.575478 -0.346783 4 6 0 1.844840 0.787323 -0.383656 5 6 0 0.686750 1.220376 0.133625 6 1 0 0.388347 2.280758 0.183895 7 1 0 2.609574 1.467272 -0.795618 8 1 0 3.012367 -0.869897 -0.164701 9 1 0 0.997994 -1.874440 1.225961 10 7 0 -1.465710 -0.085243 -0.053369 11 8 0 -1.511589 -1.205212 -0.532706 12 8 0 -2.262671 0.840960 -0.099011 13 1 0 -0.362015 0.270790 1.789678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4676684 1.6674620 1.3609147 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 362.2383389972 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.889198468 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.38383 -19.37803 -14.77230 -14.66199 -10.55189 Alpha occ. eigenvalues -- -10.48812 -10.44869 -10.41832 -1.42106 -1.25859 Alpha occ. eigenvalues -- -1.20669 -1.04648 -0.96280 -0.91178 -0.81570 Alpha occ. eigenvalues -- -0.78931 -0.78388 -0.74178 -0.72501 -0.69979 Alpha occ. eigenvalues -- -0.66968 -0.65671 -0.63913 -0.60733 -0.59810 Alpha occ. eigenvalues -- -0.50109 -0.49573 -0.49067 -0.45421 Alpha virt. eigenvalues -- -0.36229 -0.25279 -0.19419 -0.13799 -0.11739 Alpha virt. eigenvalues -- -0.08481 -0.07416 -0.05314 -0.04022 -0.02751 Alpha virt. eigenvalues -- -0.01195 0.03693 0.07245 0.13014 0.16523 Alpha virt. eigenvalues -- 0.21105 0.28950 0.30689 0.32075 0.33660 Alpha virt. eigenvalues -- 0.34575 0.35308 0.37015 0.40157 0.40380 Alpha virt. eigenvalues -- 0.44903 0.48659 0.50116 0.51611 0.54250 Alpha virt. eigenvalues -- 0.58186 0.60516 0.61083 0.63496 0.65179 Alpha virt. eigenvalues -- 0.66150 0.67190 0.68147 0.68530 0.72168 Alpha virt. eigenvalues -- 0.76976 0.79231 0.81776 0.83615 0.86613 Alpha virt. eigenvalues -- 0.89865 0.95078 0.96974 1.04290 1.12653 Alpha virt. eigenvalues -- 1.14823 1.20733 1.22420 1.23219 1.31199 Alpha virt. eigenvalues -- 1.33114 1.35693 1.39960 1.44131 1.50458 Alpha virt. eigenvalues -- 1.50679 1.54613 1.58341 1.61812 1.64278 Alpha virt. eigenvalues -- 1.66263 1.69659 1.74560 1.76721 1.78095 Alpha virt. eigenvalues -- 1.80977 1.87815 1.90137 1.92496 1.94176 Alpha virt. eigenvalues -- 1.96411 2.03157 2.13241 2.16494 2.21288 Alpha virt. eigenvalues -- 2.25408 2.29135 2.32626 2.35584 2.39418 Alpha virt. eigenvalues -- 2.43363 2.53020 2.61745 2.66337 2.67936 Alpha virt. eigenvalues -- 2.70980 2.78993 2.87023 3.46609 3.58735 Alpha virt. eigenvalues -- 3.65230 3.66175 3.92788 3.99161 4.13906 Alpha virt. eigenvalues -- 4.30003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327784 0.294014 -0.050784 -0.048437 0.349659 -0.032388 2 C 0.294014 5.001297 0.376010 -0.076550 -0.094273 0.004219 3 N -0.050784 0.376010 6.661554 0.271957 -0.038722 0.003478 4 C -0.048437 -0.076550 0.271957 4.807443 0.652170 -0.024620 5 C 0.349659 -0.094273 -0.038722 0.652170 4.943311 0.367970 6 H -0.032388 0.004219 0.003478 -0.024620 0.367970 0.431856 7 H 0.003983 0.004080 -0.038458 0.371069 -0.028362 -0.002256 8 H 0.002330 -0.015612 0.306038 -0.028692 0.002656 -0.000077 9 H -0.025466 0.349561 -0.024661 0.002792 0.002757 -0.000087 10 N 0.193716 -0.019223 0.000487 0.001948 -0.036659 -0.001062 11 O -0.121529 0.016713 -0.001086 0.000997 0.002230 -0.000008 12 O -0.102895 0.003514 -0.000018 0.000350 0.005563 0.001997 13 H 0.345760 -0.019509 0.001441 0.000318 -0.026798 -0.000802 7 8 9 10 11 12 1 C 0.003983 0.002330 -0.025466 0.193716 -0.121529 -0.102895 2 C 0.004080 -0.015612 0.349561 -0.019223 0.016713 0.003514 3 N -0.038458 0.306038 -0.024661 0.000487 -0.001086 -0.000018 4 C 0.371069 -0.028692 0.002792 0.001948 0.000997 0.000350 5 C -0.028362 0.002656 0.002757 -0.036659 0.002230 0.005563 6 H -0.002256 -0.000077 -0.000087 -0.001062 -0.000008 0.001997 7 H 0.435445 -0.000986 -0.000098 -0.000035 0.000004 0.000001 8 H -0.000986 0.304215 -0.000347 -0.000032 0.000004 0.000000 9 H -0.000098 -0.000347 0.401790 0.000200 0.000141 -0.000014 10 N -0.000035 -0.000032 0.000200 5.782816 0.290145 0.286993 11 O 0.000004 0.000004 0.000141 0.290145 8.189646 -0.074999 12 O 0.000001 0.000000 -0.000014 0.286993 -0.074999 8.161484 13 H -0.000064 -0.000030 0.000703 -0.017996 0.001845 0.000206 13 1 C 0.345760 2 C -0.019509 3 N 0.001441 4 C 0.000318 5 C -0.026798 6 H -0.000802 7 H -0.000064 8 H -0.000030 9 H 0.000703 10 N -0.017996 11 O 0.001845 12 O 0.000206 13 H 0.418586 Mulliken charges: 1 1 C -0.135748 2 C 0.175759 3 N -0.467235 4 C 0.069255 5 C -0.101503 6 H 0.251780 7 H 0.255677 8 H 0.430532 9 H 0.292728 10 N 0.518703 11 O -0.304103 12 O -0.282183 13 H 0.296339 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160591 2 C 0.468486 3 N -0.036703 4 C 0.324932 5 C 0.150277 10 N 0.518703 11 O -0.304103 12 O -0.282183 Electronic spatial extent (au): = 840.2519 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5930 Y= -0.6017 Z= 2.9801 Tot= 8.1791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7680 YY= -35.7596 ZZ= -39.1814 XY= -2.6986 XZ= -2.5561 YZ= -3.6719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1350 YY= -1.8566 ZZ= -5.2784 XY= -2.6986 XZ= -2.5561 YZ= -3.6719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.7796 YYY= 1.2639 ZZZ= 5.9062 XYY= 11.7336 XXY= -8.5321 XXZ= -3.4521 XZZ= -3.5161 YZZ= -2.7202 YYZ= 4.3586 XYZ= -4.3798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -495.8029 YYYY= -216.3464 ZZZZ= -83.3832 XXXY= -18.9367 XXXZ= -21.7768 YYYX= -6.3828 YYYZ= -10.0060 ZZZX= 1.9107 ZZZY= -2.3385 XXYY= -132.0433 XXZZ= -121.3048 YYZZ= -52.9314 XXYZ= -11.7308 YYXZ= -0.0641 ZZXY= -3.8542 N-N= 3.622383389972D+02 E-N=-1.680412584231D+03 KE= 4.106939503833D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034840105 0.023903765 0.051804960 2 6 0.084660564 0.015248777 0.008833048 3 7 -0.139128682 0.022847114 -0.054953724 4 6 0.042885885 0.003036224 -0.033494164 5 6 0.010123268 0.001562892 -0.029866514 6 1 -0.004181931 -0.007866300 0.011076245 7 1 -0.011898319 -0.006566692 0.004974846 8 1 -0.009024092 -0.011373352 0.015135987 9 1 0.001187412 -0.018278146 0.010542383 10 7 0.002906623 0.007297493 -0.012259442 11 8 -0.008842188 -0.020226556 -0.002133155 12 8 -0.004182334 0.000954915 0.023292697 13 1 0.000653688 -0.010540134 0.007046833 ------------------------------------------------------------------- Cartesian Forces: Max 0.139128682 RMS 0.032635058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120966744 RMS 0.020293943 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00387 0.01005 0.01524 Eigenvalues --- 0.01697 0.02428 0.02820 0.04788 0.06474 Eigenvalues --- 0.07211 0.10297 0.11898 0.13847 0.15985 Eigenvalues --- 0.15995 0.20119 0.22140 0.23003 0.25000 Eigenvalues --- 0.25000 0.28528 0.30898 0.31103 0.32043 Eigenvalues --- 0.33340 0.33384 0.34662 0.44678 0.46363 Eigenvalues --- 0.54355 0.94181 0.95784 RFO step: Lambda=-8.10119237D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.05557644 RMS(Int)= 0.00276037 Iteration 2 RMS(Cart)= 0.00350625 RMS(Int)= 0.00107517 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00107517 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04073 -0.03687 0.00000 -0.08332 -0.08417 2.95656 R2 2.84751 0.00070 0.00000 0.00191 0.00155 2.84906 R3 2.85816 0.01014 0.00000 0.01699 0.01699 2.87514 R4 2.10764 -0.01091 0.00000 -0.01785 -0.01785 2.08980 R5 2.88960 -0.12097 0.00000 -0.21433 -0.21439 2.67521 R6 2.06228 -0.00323 0.00000 -0.00496 -0.00496 2.05732 R7 2.60674 0.03350 0.00000 0.04064 0.04144 2.64818 R8 1.92352 0.00367 0.00000 0.00456 0.00456 1.92808 R9 2.53272 -0.01480 0.00000 -0.01197 -0.01135 2.52137 R10 2.08458 -0.01268 0.00000 -0.02008 -0.02008 2.06450 R11 2.08383 -0.01295 0.00000 -0.02049 -0.02049 2.06334 R12 2.30376 0.01373 0.00000 0.00868 0.00868 2.31244 R13 2.31064 -0.02348 0.00000 -0.01507 -0.01507 2.29556 A1 1.69575 0.02550 0.00000 0.06083 0.05995 1.75570 A2 1.97034 -0.01430 0.00000 -0.03210 -0.03123 1.93911 A3 1.92237 -0.00360 0.00000 -0.01075 -0.01240 1.90997 A4 1.98024 -0.01049 0.00000 -0.02116 -0.02064 1.95960 A5 1.94533 0.00136 0.00000 0.01939 0.01946 1.96479 A6 1.93769 0.00332 0.00000 -0.00905 -0.00957 1.92812 A7 1.90407 -0.00468 0.00000 -0.02095 -0.02172 1.88234 A8 2.12110 0.01529 0.00000 0.05702 0.05667 2.17777 A9 2.12250 -0.00603 0.00000 -0.00794 -0.00859 2.11391 A10 1.79755 0.03489 0.00000 0.07991 0.07894 1.87648 A11 2.13140 -0.01876 0.00000 -0.03344 -0.03865 2.09275 A12 2.01964 0.00345 0.00000 0.04530 0.04445 2.06409 A13 2.02711 -0.02450 0.00000 -0.04974 -0.04821 1.97890 A14 2.10976 0.00612 0.00000 0.00827 0.00745 2.11721 A15 2.14599 0.01842 0.00000 0.04182 0.04102 2.18701 A16 1.98361 -0.02971 0.00000 -0.06382 -0.06328 1.92033 A17 2.13114 0.01516 0.00000 0.03292 0.03257 2.16371 A18 2.16775 0.01462 0.00000 0.03156 0.03123 2.19898 A19 1.93117 0.02447 0.00000 0.04855 0.04854 1.97972 A20 2.06478 -0.00882 0.00000 -0.01748 -0.01748 2.04729 A21 2.28721 -0.01565 0.00000 -0.03103 -0.03104 2.25617 D1 -0.15106 0.00573 0.00000 0.02517 0.02561 -0.12545 D2 2.46115 0.01118 0.00000 0.06958 0.06992 2.53106 D3 1.93018 0.00236 0.00000 0.02234 0.02217 1.95236 D4 -1.74079 0.00781 0.00000 0.06675 0.06647 -1.67432 D5 -2.17613 -0.00661 0.00000 -0.02153 -0.02090 -2.19703 D6 0.43608 -0.00116 0.00000 0.02289 0.02340 0.45947 D7 0.08147 -0.00616 0.00000 -0.01538 -0.01459 0.06688 D8 -3.02187 -0.00834 0.00000 -0.03447 -0.03433 -3.05620 D9 -1.99214 -0.00003 0.00000 -0.00454 -0.00385 -1.99599 D10 1.18771 -0.00220 0.00000 -0.02363 -0.02360 1.16412 D11 2.08826 0.00279 0.00000 0.00875 0.00984 2.09810 D12 -1.01508 0.00061 0.00000 -0.01035 -0.00991 -1.02498 D13 0.15326 -0.00976 0.00000 -0.02852 -0.02837 0.12489 D14 -2.98136 -0.01044 0.00000 -0.03385 -0.03369 -3.01505 D15 2.06112 0.00698 0.00000 0.01496 0.01472 2.07584 D16 -1.07349 0.00631 0.00000 0.00963 0.00939 -1.06410 D17 -2.01524 0.00319 0.00000 0.01682 0.01690 -1.99834 D18 1.13333 0.00251 0.00000 0.01149 0.01157 1.14491 D19 0.17155 -0.00664 0.00000 -0.03041 -0.03096 0.14059 D20 2.47743 0.01875 0.00000 0.09118 0.08859 2.56602 D21 -2.44015 -0.01977 0.00000 -0.09822 -0.09703 -2.53718 D22 -0.13428 0.00562 0.00000 0.02337 0.02253 -0.11175 D23 -0.12561 0.00358 0.00000 0.02251 0.02318 -0.10243 D24 2.98946 0.00568 0.00000 0.03737 0.03872 3.02818 D25 -2.49557 -0.00569 0.00000 -0.04278 -0.04597 -2.54154 D26 0.61950 -0.00359 0.00000 -0.02793 -0.03044 0.58906 D27 0.02579 -0.00132 0.00000 -0.00997 -0.00984 0.01595 D28 3.12819 0.00090 0.00000 0.00955 0.01037 3.13856 D29 -3.08868 -0.00323 0.00000 -0.02456 -0.02546 -3.11414 D30 0.01373 -0.00102 0.00000 -0.00504 -0.00526 0.00847 Item Value Threshold Converged? Maximum Force 0.120967 0.000450 NO RMS Force 0.020294 0.000300 NO Maximum Displacement 0.238219 0.001800 NO RMS Displacement 0.057240 0.001200 NO Predicted change in Energy=-4.098767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038117 0.032022 0.026297 2 6 0 0.022810 0.016168 1.590685 3 7 0 1.365908 0.028295 2.037940 4 6 0 2.181592 0.236886 0.917692 5 6 0 1.508667 0.238254 -0.234436 6 1 0 1.937543 0.384425 -1.227858 7 1 0 3.258354 0.390535 1.020183 8 1 0 1.608266 0.504061 2.907373 9 1 0 -0.779384 0.417085 2.207928 10 7 0 -0.468723 -1.286086 -0.539870 11 8 0 -0.916150 -2.041714 0.312333 12 8 0 -0.378388 -1.448308 -1.740355 13 1 0 -0.579880 0.873121 -0.339200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564543 0.000000 3 N 2.410342 1.415662 0.000000 4 C 2.330459 2.271998 1.401358 0.000000 5 C 1.507658 2.363929 2.286516 1.334252 0.000000 6 H 2.303239 3.427244 3.334521 2.164420 1.091873 7 H 3.389140 3.306716 2.179082 1.092487 2.158393 8 H 3.314934 2.117871 1.020297 2.087802 3.154606 9 H 2.361376 1.088686 2.186854 3.234897 3.351462 10 N 1.521460 2.544943 3.426160 3.386459 2.515348 11 O 2.300613 2.598213 3.531352 3.892876 3.372973 12 O 2.342203 3.660803 4.415704 4.056920 2.945041 13 H 1.105873 2.195918 3.186003 3.100048 2.185420 6 7 8 9 10 6 H 0.000000 7 H 2.607348 0.000000 8 H 4.150045 2.509416 0.000000 9 H 4.380340 4.208892 2.489509 0.000000 10 N 3.008995 4.374463 4.404770 3.247722 0.000000 11 O 4.049926 4.882967 4.425820 3.107680 1.223689 12 O 2.997516 4.922175 5.418480 4.385137 1.214759 13 H 2.714029 4.100347 3.932483 2.595310 2.171358 11 12 13 11 O 0.000000 12 O 2.203372 0.000000 13 H 3.005634 2.718983 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114385 0.132145 0.698075 2 6 0 0.860602 -1.071474 0.477854 3 7 0 1.950687 -0.610421 -0.298833 4 6 0 1.829313 0.781089 -0.411857 5 6 0 0.698384 1.258206 0.111198 6 1 0 0.396126 2.307074 0.137741 7 1 0 2.611774 1.383038 -0.879768 8 1 0 2.880806 -1.004112 -0.154299 9 1 0 0.971361 -1.913546 1.158945 10 7 0 -1.424843 -0.081395 -0.044853 11 8 0 -1.523440 -1.192485 -0.548017 12 8 0 -2.212105 0.843551 -0.063099 13 1 0 -0.300098 0.261933 1.780489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4317048 1.7403327 1.4033361 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.0076989600 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.76D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002824 -0.003621 0.006258 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.933903776 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017042338 0.011092103 0.035078348 2 6 0.072003747 0.015023899 0.003476016 3 7 -0.101537708 0.028427769 -0.034999900 4 6 0.033919901 -0.000951437 -0.018689219 5 6 -0.000328582 -0.001162328 -0.013492717 6 1 -0.002765129 -0.005075684 0.005458607 7 1 -0.006712063 -0.003967419 0.005314914 8 1 -0.001773694 -0.014148903 0.009659404 9 1 -0.001299493 -0.017456606 0.005346871 10 7 -0.004321159 0.000533162 -0.007992552 11 8 -0.002553945 -0.006614651 -0.000310504 12 8 -0.000953968 0.001111998 0.009669530 13 1 -0.000720247 -0.006811903 0.001481202 ------------------------------------------------------------------- Cartesian Forces: Max 0.101537708 RMS 0.023834621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083569176 RMS 0.013119852 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.47D-02 DEPred=-4.10D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0834D+00 Trust test= 1.09D+00 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00374 0.00890 0.01528 Eigenvalues --- 0.01595 0.02325 0.02506 0.05159 0.06092 Eigenvalues --- 0.07067 0.11301 0.12826 0.14395 0.15288 Eigenvalues --- 0.15999 0.17884 0.21781 0.22547 0.23945 Eigenvalues --- 0.25004 0.27415 0.30650 0.31107 0.32126 Eigenvalues --- 0.33357 0.33500 0.34659 0.44697 0.45830 Eigenvalues --- 0.54683 0.94375 0.95968 RFO step: Lambda=-1.03241687D-02 EMin= 2.29988333D-03 Quartic linear search produced a step of 1.10958. Iteration 1 RMS(Cart)= 0.06419512 RMS(Int)= 0.01964548 Iteration 2 RMS(Cart)= 0.02521544 RMS(Int)= 0.00364376 Iteration 3 RMS(Cart)= 0.00014398 RMS(Int)= 0.00364220 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00364220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95656 -0.02474 -0.09340 -0.02502 -0.11971 2.83685 R2 2.84906 -0.00031 0.00173 0.00185 0.00076 2.84982 R3 2.87514 0.00640 0.01885 0.00540 0.02425 2.89939 R4 2.08980 -0.00527 -0.01980 0.00444 -0.01536 2.07444 R5 2.67521 -0.08357 -0.23788 -0.11809 -0.35408 2.32113 R6 2.05732 -0.00244 -0.00550 -0.00406 -0.00956 2.04776 R7 2.64818 0.02071 0.04598 0.01024 0.05897 2.70715 R8 1.92808 0.00121 0.00506 -0.00324 0.00182 1.92990 R9 2.52137 -0.00400 -0.01259 0.01309 0.00044 2.52182 R10 2.06450 -0.00667 -0.02228 0.00135 -0.02093 2.04357 R11 2.06334 -0.00673 -0.02273 0.00189 -0.02085 2.04249 R12 2.31244 0.00480 0.00963 -0.00407 0.00556 2.31800 R13 2.29556 -0.00978 -0.01673 0.00367 -0.01305 2.28251 A1 1.75570 0.00997 0.06652 -0.05219 0.01220 1.76790 A2 1.93911 -0.00603 -0.03465 0.01395 -0.01803 1.92109 A3 1.90997 -0.00037 -0.01376 0.05203 0.03459 1.94457 A4 1.95960 -0.00410 -0.02290 0.00459 -0.01808 1.94152 A5 1.96479 0.00292 0.02160 0.00831 0.02955 1.99434 A6 1.92812 -0.00164 -0.01062 -0.02509 -0.03594 1.89218 A7 1.88234 0.00318 -0.02410 0.06110 0.03629 1.91863 A8 2.17777 0.00616 0.06288 -0.02442 0.03237 2.21014 A9 2.11391 -0.00544 -0.00953 0.00708 -0.01004 2.10386 A10 1.87648 0.02072 0.08758 0.00402 0.08782 1.96431 A11 2.09275 -0.00931 -0.04288 0.06672 0.00612 2.09887 A12 2.06409 0.00195 0.04932 -0.00226 0.03464 2.09873 A13 1.97890 -0.01783 -0.05349 -0.04070 -0.08914 1.88977 A14 2.11721 0.00251 0.00827 -0.01213 -0.00644 2.11077 A15 2.18701 0.01533 0.04551 0.05268 0.09562 2.28263 A16 1.92033 -0.01516 -0.07021 0.02734 -0.04289 1.87744 A17 2.16371 0.00689 0.03614 -0.02443 0.01157 2.17528 A18 2.19898 0.00831 0.03465 -0.00304 0.03149 2.23047 A19 1.97972 0.00784 0.05386 -0.04874 0.00272 1.98244 A20 2.04729 -0.00361 -0.01940 0.01115 -0.01064 2.03665 A21 2.25617 -0.00423 -0.03444 0.03738 0.00052 2.25669 D1 -0.12545 0.00397 0.02842 -0.01152 0.01741 -0.10804 D2 2.53106 0.01022 0.07758 0.08441 0.16376 2.69483 D3 1.95236 0.00208 0.02460 -0.02872 -0.00450 1.94785 D4 -1.67432 0.00834 0.07376 0.06722 0.14185 -1.53247 D5 -2.19703 -0.00422 -0.02320 -0.01576 -0.03865 -2.23568 D6 0.45947 0.00203 0.02596 0.08017 0.10771 0.56718 D7 0.06688 -0.00324 -0.01619 0.01523 0.00212 0.06900 D8 -3.05620 -0.00571 -0.03809 0.02260 -0.01369 -3.06989 D9 -1.99599 -0.00008 -0.00427 0.02652 0.02399 -1.97201 D10 1.16412 -0.00256 -0.02618 0.03389 0.00817 1.17229 D11 2.09810 0.00309 0.01092 0.04996 0.06352 2.16162 D12 -1.02498 0.00061 -0.01099 0.05733 0.04770 -0.97728 D13 0.12489 -0.00419 -0.03148 -0.01835 -0.04963 0.07526 D14 -3.01505 -0.00407 -0.03739 0.10428 0.06689 -2.94815 D15 2.07584 0.00207 0.01633 -0.07139 -0.05539 2.02044 D16 -1.06410 0.00219 0.01042 0.05125 0.06113 -1.00297 D17 -1.99834 0.00149 0.01875 -0.07658 -0.05739 -2.05573 D18 1.14491 0.00161 0.01284 0.04605 0.05913 1.20404 D19 0.14059 -0.00479 -0.03435 0.00349 -0.03332 0.10727 D20 2.56602 0.01341 0.09830 0.08097 0.17467 2.74069 D21 -2.53718 -0.01451 -0.10766 -0.07693 -0.18236 -2.71954 D22 -0.11175 0.00369 0.02500 0.00055 0.02564 -0.08611 D23 -0.10243 0.00387 0.02572 0.01492 0.04247 -0.05995 D24 3.02818 0.00568 0.04296 0.00135 0.04814 3.07632 D25 -2.54154 -0.00841 -0.05101 -0.09396 -0.15189 -2.69343 D26 0.58906 -0.00660 -0.03378 -0.10754 -0.14621 0.44285 D27 0.01595 -0.00194 -0.01092 -0.02215 -0.03145 -0.01551 D28 3.13856 0.00057 0.01150 -0.02997 -0.01529 3.12327 D29 -3.11414 -0.00374 -0.02825 -0.00742 -0.03694 3.13211 D30 0.00847 -0.00122 -0.00583 -0.01525 -0.02077 -0.01230 Item Value Threshold Converged? Maximum Force 0.083569 0.000450 NO RMS Force 0.013120 0.000300 NO Maximum Displacement 0.251587 0.001800 NO RMS Displacement 0.079262 0.001200 NO Predicted change in Energy=-3.763720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058784 0.085150 0.046216 2 6 0 0.089388 0.067266 1.546994 3 7 0 1.252361 0.073418 1.942149 4 6 0 2.194184 0.236860 0.875145 5 6 0 1.521132 0.262294 -0.276901 6 1 0 1.919120 0.387685 -1.273946 7 1 0 3.253299 0.321520 1.076529 8 1 0 1.475131 0.408440 2.880820 9 1 0 -0.720126 0.340576 2.213505 10 7 0 -0.469818 -1.253421 -0.485626 11 8 0 -0.834540 -2.022780 0.397374 12 8 0 -0.352878 -1.450280 -1.671578 13 1 0 -0.587304 0.888014 -0.331970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501196 0.000000 3 N 2.240385 1.228288 0.000000 4 C 2.295664 2.215922 1.432564 0.000000 5 C 1.508061 2.326912 2.243233 1.334487 0.000000 6 H 2.301132 3.377616 3.299485 2.171866 1.080841 7 H 3.364869 3.208787 2.194221 1.081409 2.199018 8 H 3.185206 1.953401 1.021259 2.137570 3.161435 9 H 2.317129 1.083627 2.008908 3.208608 3.351341 10 N 1.534291 2.487664 3.258910 3.342087 2.510944 11 O 2.316184 2.558039 3.336994 3.808859 3.350433 12 O 2.340476 3.585770 4.237625 3.977407 2.896541 13 H 1.097746 2.159177 3.036372 3.101259 2.200014 6 7 8 9 10 6 H 0.000000 7 H 2.703543 0.000000 8 H 4.178473 2.534739 0.000000 9 H 4.373803 4.132939 2.295445 0.000000 10 N 3.003615 4.333863 4.228188 3.144645 0.000000 11 O 4.023220 4.761031 4.172878 2.982763 1.226632 12 O 2.949272 4.867841 5.246025 4.293705 1.207853 13 H 2.723933 4.129772 3.847811 2.607063 2.150153 11 12 13 11 O 0.000000 12 O 2.200072 0.000000 13 H 3.010945 2.705018 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067899 0.142181 0.717590 2 6 0 0.868192 -1.005501 0.472329 3 7 0 1.809982 -0.636119 -0.224291 4 6 0 1.797064 0.776671 -0.461143 5 6 0 0.696538 1.284551 0.097208 6 1 0 0.382561 2.318509 0.121024 7 1 0 2.597312 1.256023 -1.008199 8 1 0 2.694225 -1.146788 -0.206946 9 1 0 0.936237 -1.919328 1.050722 10 7 0 -1.397004 -0.097597 -0.010445 11 8 0 -1.463100 -1.190078 -0.564287 12 8 0 -2.160399 0.836661 -0.067883 13 1 0 -0.276554 0.267524 1.788009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358869 1.8487508 1.4780398 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 372.8901263482 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006905 -0.002034 0.002214 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.952837926 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364000 0.005881761 -0.002376312 2 6 -0.097289320 0.008855322 -0.026417219 3 7 0.085554911 0.029698351 0.038116474 4 6 0.014717990 -0.003860004 -0.014183902 5 6 0.000801451 -0.001917289 -0.001132098 6 1 0.000449675 -0.003060808 -0.000724166 7 1 -0.000674325 -0.001087684 0.002703482 8 1 0.004837304 -0.013824481 0.005208451 9 1 -0.006780794 -0.013490707 -0.000224289 10 7 0.011741056 -0.004833791 0.004124620 11 8 -0.006586478 -0.001825540 -0.003101864 12 8 -0.006763260 0.000960215 -0.001386323 13 1 -0.000372209 -0.001495344 -0.000606853 ------------------------------------------------------------------- Cartesian Forces: Max 0.097289320 RMS 0.023287106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097730087 RMS 0.013429889 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.89D-02 DEPred=-3.76D-02 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8642D+00 Trust test= 5.03D-01 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00315 0.00337 0.00678 0.01412 Eigenvalues --- 0.01550 0.01812 0.02507 0.05424 0.05869 Eigenvalues --- 0.07103 0.12671 0.13867 0.15214 0.15685 Eigenvalues --- 0.16004 0.21108 0.22025 0.22636 0.24999 Eigenvalues --- 0.27207 0.30327 0.30923 0.32104 0.33348 Eigenvalues --- 0.33431 0.34658 0.42931 0.44699 0.51971 Eigenvalues --- 0.56103 0.94290 0.95923 RFO step: Lambda=-3.09285962D-02 EMin= 2.30042114D-03 Quartic linear search produced a step of -0.25369. Iteration 1 RMS(Cart)= 0.06150955 RMS(Int)= 0.01291958 Iteration 2 RMS(Cart)= 0.00999722 RMS(Int)= 0.00317012 Iteration 3 RMS(Cart)= 0.00018466 RMS(Int)= 0.00316341 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00316341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83685 0.00323 0.03037 -0.04152 -0.01061 2.82624 R2 2.84982 0.01207 -0.00019 0.02123 0.01908 2.86890 R3 2.89939 0.00565 -0.00615 0.01855 0.01240 2.91179 R4 2.07444 -0.00067 0.00390 -0.00672 -0.00282 2.07162 R5 2.32113 0.09773 0.08983 0.07607 0.16821 2.48934 R6 2.04776 0.00152 0.00243 -0.00031 0.00211 2.04987 R7 2.70715 0.01068 -0.01496 0.03138 0.01740 2.72456 R8 1.92990 0.00131 -0.00046 0.00243 0.00197 1.93186 R9 2.52182 0.00723 -0.00011 0.00914 0.00730 2.52912 R10 2.04357 -0.00024 0.00531 -0.00750 -0.00219 2.04138 R11 2.04249 0.00048 0.00529 -0.00623 -0.00094 2.04155 R12 2.31800 0.00087 -0.00141 0.00191 0.00050 2.31850 R13 2.28251 0.00055 0.00331 -0.00281 0.00050 2.28302 A1 1.76790 0.00770 -0.00310 0.03078 0.02867 1.79657 A2 1.92109 -0.00189 0.00457 -0.01784 -0.01466 1.90643 A3 1.94457 -0.00185 -0.00878 0.01315 0.00407 1.94863 A4 1.94152 -0.00430 0.00459 -0.01771 -0.01280 1.92872 A5 1.99434 0.00133 -0.00750 0.03640 0.02801 2.02235 A6 1.89218 -0.00080 0.00912 -0.04144 -0.03216 1.86003 A7 1.91863 -0.01337 -0.00921 -0.02932 -0.03774 1.88089 A8 2.21014 0.00439 -0.00821 0.05289 0.03695 2.24708 A9 2.10386 0.00987 0.00255 0.04780 0.04292 2.14678 A10 1.96431 -0.01068 -0.02228 0.02528 -0.00278 1.96153 A11 2.09887 0.00908 -0.00155 0.05842 0.04193 2.14080 A12 2.09873 0.00616 -0.00879 0.08337 0.06037 2.15911 A13 1.88977 0.00156 0.02261 -0.02941 -0.00502 1.88474 A14 2.11077 -0.00371 0.00163 -0.01396 -0.01337 2.09739 A15 2.28263 0.00216 -0.02426 0.04355 0.01814 2.30078 A16 1.87744 0.01520 0.01088 0.01149 0.02126 1.89869 A17 2.17528 -0.00765 -0.00293 -0.00886 -0.01202 2.16326 A18 2.23047 -0.00754 -0.00799 -0.00249 -0.01048 2.21999 A19 1.98244 0.00666 -0.00069 0.02447 0.02191 2.00435 A20 2.03665 -0.00052 0.00270 -0.00249 -0.00166 2.03499 A21 2.25669 -0.00498 -0.00013 -0.01084 -0.01285 2.24385 D1 -0.10804 0.00389 -0.00442 0.06135 0.05641 -0.05163 D2 2.69483 0.00818 -0.04155 0.29914 0.25729 2.95211 D3 1.94785 0.00217 0.00114 0.04958 0.05023 1.99808 D4 -1.53247 0.00646 -0.03599 0.28737 0.25111 -1.28136 D5 -2.23568 -0.00131 0.00980 -0.00583 0.00325 -2.23243 D6 0.56718 0.00299 -0.02732 0.23196 0.20413 0.77132 D7 0.06900 -0.00006 -0.00054 -0.00168 -0.00391 0.06509 D8 -3.06989 -0.00206 0.00347 -0.05845 -0.05694 -3.12683 D9 -1.97201 -0.00020 -0.00609 0.00980 0.00321 -1.96880 D10 1.17229 -0.00221 -0.00207 -0.04696 -0.04983 1.12246 D11 2.16162 0.00326 -0.01611 0.05148 0.03533 2.19694 D12 -0.97728 0.00126 -0.01210 -0.00528 -0.01771 -0.99499 D13 0.07526 0.00084 0.01259 0.02613 0.03858 0.11384 D14 -2.94815 -0.00802 -0.01697 -0.06156 -0.07868 -3.02683 D15 2.02044 0.00670 0.01405 0.04351 0.05789 2.07834 D16 -1.00297 -0.00216 -0.01551 -0.04418 -0.05936 -1.06233 D17 -2.05573 0.00481 0.01456 0.04754 0.06191 -1.99382 D18 1.20404 -0.00405 -0.01500 -0.04016 -0.05535 1.14869 D19 0.10727 -0.00431 0.00845 -0.09296 -0.08451 0.02276 D20 2.74069 0.00589 -0.04431 0.25275 0.20843 2.94912 D21 -2.71954 -0.00745 0.04626 -0.31635 -0.27116 -2.99070 D22 -0.08611 0.00276 -0.00651 0.02936 0.02177 -0.06434 D23 -0.05995 0.00306 -0.01078 0.09087 0.08062 0.02066 D24 3.07632 0.00508 -0.01221 0.12091 0.10814 -3.09873 D25 -2.69343 -0.00809 0.03853 -0.24671 -0.20964 -2.90306 D26 0.44285 -0.00608 0.03709 -0.21667 -0.18212 0.26073 D27 -0.01551 0.00013 0.00798 -0.04440 -0.03844 -0.05394 D28 3.12327 0.00222 0.00388 0.01469 0.01680 3.14007 D29 3.13211 -0.00212 0.00937 -0.07815 -0.07022 3.06189 D30 -0.01230 -0.00003 0.00527 -0.01906 -0.01499 -0.02728 Item Value Threshold Converged? Maximum Force 0.097730 0.000450 NO RMS Force 0.013430 0.000300 NO Maximum Displacement 0.300616 0.001800 NO RMS Displacement 0.065633 0.001200 NO Predicted change in Energy=-2.344491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063521 0.111214 0.041519 2 6 0 0.043313 0.114431 1.536963 3 7 0 1.289967 0.190794 1.955655 4 6 0 2.230885 0.274658 0.866457 5 6 0 1.538365 0.275637 -0.278796 6 1 0 1.935409 0.329847 -1.282070 7 1 0 3.292064 0.302456 1.066632 8 1 0 1.533982 0.373324 2.931480 9 1 0 -0.809228 0.181496 2.204308 10 7 0 -0.451733 -1.247833 -0.470072 11 8 0 -0.886985 -1.994864 0.400432 12 8 0 -0.376611 -1.441550 -1.660192 13 1 0 -0.604216 0.875132 -0.373604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495584 0.000000 3 N 2.274736 1.317300 0.000000 4 C 2.324802 2.293626 1.441774 0.000000 5 C 1.518158 2.357573 2.249816 1.338353 0.000000 6 H 2.302966 3.401966 3.304360 2.169451 1.080343 7 H 3.392775 3.288000 2.193450 1.080252 2.210510 8 H 3.253127 2.057619 1.022299 2.181681 3.211766 9 H 2.333299 1.084746 2.113891 3.322771 3.418459 10 N 1.540851 2.475686 3.314713 3.361655 2.513572 11 O 2.338342 2.570268 3.454698 3.884458 3.390995 12 O 2.345338 3.580392 4.303066 4.016012 2.919610 13 H 1.096252 2.155974 3.079236 3.152160 2.226889 6 7 8 9 10 6 H 0.000000 7 H 2.712501 0.000000 8 H 4.232852 2.563890 0.000000 9 H 4.439580 4.257879 2.460937 0.000000 10 N 2.974368 4.333691 4.259316 3.053374 0.000000 11 O 4.025047 4.815180 4.227955 2.827818 1.226897 12 O 2.937050 4.892474 5.294108 4.213762 1.208120 13 H 2.751789 4.193237 3.968284 2.677459 2.130619 11 12 13 11 O 0.000000 12 O 2.193811 0.000000 13 H 2.985961 2.659723 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066687 0.134496 0.717222 2 6 0 0.821318 -1.047101 0.489088 3 7 0 1.873492 -0.634493 -0.187644 4 6 0 1.836696 0.782801 -0.449627 5 6 0 0.726131 1.277793 0.109672 6 1 0 0.393601 2.305661 0.102543 7 1 0 2.619256 1.247928 -1.031178 8 1 0 2.703052 -1.215670 -0.326057 9 1 0 0.736414 -2.048902 0.896346 10 7 0 -1.389741 -0.070179 -0.045574 11 8 0 -1.517694 -1.172406 -0.569025 12 8 0 -2.158995 0.861343 -0.053850 13 1 0 -0.329817 0.244259 1.775751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925292 1.8063263 1.4439073 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.4471646349 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006314 0.002552 0.007324 Ang= -1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.969020759 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007875091 0.003424500 0.002265005 2 6 0.023272200 0.006295929 0.008640425 3 7 -0.023218630 0.009396861 -0.004610731 4 6 -0.005099807 0.000172481 -0.001888916 5 6 -0.002127904 -0.003566771 0.000172415 6 1 0.000083467 -0.001922471 -0.001176404 7 1 0.000123948 0.001545427 0.001365778 8 1 0.001551617 -0.006953961 -0.000700863 9 1 0.000679105 -0.005231409 -0.000244597 10 7 -0.005044744 -0.006601211 -0.000343190 11 8 0.000679556 0.001381587 -0.002008228 12 8 0.000264479 0.001538975 0.000118563 13 1 0.000961621 0.000520062 -0.001589255 ------------------------------------------------------------------- Cartesian Forces: Max 0.023272200 RMS 0.006406200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022721403 RMS 0.003423699 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.62D-02 DEPred=-2.34D-02 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.4270D+00 2.0708D+00 Trust test= 6.90D-01 RLast= 6.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00248 0.00304 0.00545 0.01280 Eigenvalues --- 0.01534 0.01770 0.02535 0.05440 0.05800 Eigenvalues --- 0.07031 0.13435 0.15471 0.15614 0.15912 Eigenvalues --- 0.15985 0.21093 0.22027 0.22614 0.24987 Eigenvalues --- 0.27010 0.30315 0.30818 0.32108 0.33346 Eigenvalues --- 0.33442 0.34658 0.43813 0.44706 0.53504 Eigenvalues --- 0.62358 0.94296 0.95978 RFO step: Lambda=-6.90153864D-03 EMin= 2.30000418D-03 Quartic linear search produced a step of 0.01904. Iteration 1 RMS(Cart)= 0.06883669 RMS(Int)= 0.00802840 Iteration 2 RMS(Cart)= 0.00681787 RMS(Int)= 0.00200362 Iteration 3 RMS(Cart)= 0.00005969 RMS(Int)= 0.00200235 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00200235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82624 0.00271 -0.00020 0.01041 0.01027 2.83652 R2 2.86890 -0.00632 0.00036 -0.01568 -0.01685 2.85206 R3 2.91179 0.00536 0.00024 0.01722 0.01745 2.92924 R4 2.07162 0.00038 -0.00005 0.00120 0.00114 2.07276 R5 2.48934 -0.02272 0.00320 -0.07112 -0.06637 2.42296 R6 2.04987 -0.00101 0.00004 -0.00294 -0.00290 2.04697 R7 2.72456 -0.00015 0.00033 0.00229 0.00360 2.72816 R8 1.93186 -0.00154 0.00004 -0.00327 -0.00323 1.92863 R9 2.52912 -0.00247 0.00014 -0.00232 -0.00306 2.52606 R10 2.04138 0.00041 -0.00004 0.00100 0.00096 2.04234 R11 2.04155 0.00103 -0.00002 0.00282 0.00280 2.04435 R12 2.31850 -0.00251 0.00001 -0.00233 -0.00232 2.31618 R13 2.28302 -0.00035 0.00001 -0.00082 -0.00081 2.28221 A1 1.79657 -0.00037 0.00055 -0.00220 -0.00201 1.79457 A2 1.90643 0.00048 -0.00028 0.00895 0.00915 1.91558 A3 1.94863 0.00131 0.00008 0.01851 0.01846 1.96709 A4 1.92872 0.00034 -0.00024 0.00290 0.00231 1.93102 A5 2.02235 -0.00005 0.00053 -0.00942 -0.00854 2.01381 A6 1.86003 -0.00157 -0.00061 -0.01655 -0.01733 1.84269 A7 1.88089 0.00247 -0.00072 0.01219 0.01044 1.89133 A8 2.24708 -0.00071 0.00070 0.00130 -0.00278 2.24430 A9 2.14678 -0.00154 0.00082 0.00464 0.00068 2.14747 A10 1.96153 0.00047 -0.00005 0.00172 -0.00050 1.96104 A11 2.14080 0.00101 0.00080 0.02554 0.01940 2.16019 A12 2.15911 -0.00081 0.00115 0.00814 0.00227 2.16137 A13 1.88474 0.00190 -0.00010 0.00506 0.00562 1.89036 A14 2.09739 -0.00222 -0.00025 -0.01217 -0.01316 2.08424 A15 2.30078 0.00030 0.00035 0.00622 0.00585 2.30663 A16 1.89869 -0.00437 0.00040 -0.01069 -0.01169 1.88700 A17 2.16326 0.00166 -0.00023 0.00216 0.00248 2.16574 A18 2.21999 0.00273 -0.00020 0.00979 0.01012 2.23011 A19 2.00435 0.00159 0.00042 0.00300 -0.00203 2.00231 A20 2.03499 -0.00249 -0.00003 -0.00836 -0.01384 2.02116 A21 2.24385 0.00090 -0.00024 0.00552 -0.00029 2.24356 D1 -0.05163 0.00089 0.00107 0.07844 0.08026 0.02863 D2 2.95211 0.00258 0.00490 0.22655 0.23184 -3.09923 D3 1.99808 0.00129 0.00096 0.08458 0.08593 2.08401 D4 -1.28136 0.00299 0.00478 0.23269 0.23750 -1.04386 D5 -2.23243 0.00045 0.00006 0.08095 0.08159 -2.15084 D6 0.77132 0.00215 0.00389 0.22906 0.23316 1.00448 D7 0.06509 -0.00158 -0.00007 -0.08413 -0.08364 -0.01854 D8 -3.12683 -0.00118 -0.00108 -0.05858 -0.05933 3.09702 D9 -1.96880 -0.00209 0.00006 -0.09459 -0.09418 -2.06298 D10 1.12246 -0.00169 -0.00095 -0.06905 -0.06987 1.05259 D11 2.19694 -0.00023 0.00067 -0.06796 -0.06692 2.13002 D12 -0.99499 0.00017 -0.00034 -0.04241 -0.04262 -1.03760 D13 0.11384 0.00042 0.00073 0.08234 0.08281 0.19665 D14 -3.02683 0.00007 -0.00150 -0.09248 -0.09357 -3.12040 D15 2.07834 0.00042 0.00110 0.08619 0.08673 2.16507 D16 -1.06233 0.00007 -0.00113 -0.08864 -0.08965 -1.15199 D17 -1.99382 -0.00050 0.00118 0.06491 0.06590 -1.92792 D18 1.14869 -0.00085 -0.00105 -0.10992 -0.11048 1.03821 D19 0.02276 -0.00034 -0.00161 -0.04982 -0.05142 -0.02866 D20 2.94912 0.00282 0.00397 0.12345 0.12831 3.07743 D21 -2.99070 -0.00197 -0.00516 -0.18713 -0.19236 3.10013 D22 -0.06434 0.00119 0.00041 -0.01386 -0.01263 -0.07697 D23 0.02066 -0.00056 0.00154 -0.00535 -0.00404 0.01662 D24 -3.09873 0.00032 0.00206 0.03140 0.03301 -3.06572 D25 -2.90306 -0.00402 -0.00399 -0.18323 -0.18637 -3.08944 D26 0.26073 -0.00314 -0.00347 -0.14648 -0.14932 0.11141 D27 -0.05394 0.00124 -0.00073 0.05768 0.05731 0.00337 D28 3.14007 0.00088 0.00032 0.03139 0.03216 -3.11096 D29 3.06189 0.00018 -0.00134 0.01472 0.01343 3.07532 D30 -0.02728 -0.00018 -0.00029 -0.01157 -0.01172 -0.03900 Item Value Threshold Converged? Maximum Force 0.022721 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.323925 0.001800 NO RMS Displacement 0.072910 0.001200 NO Predicted change in Energy=-4.697367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093776 0.100952 0.041013 2 6 0 0.077265 0.118693 1.541839 3 7 0 1.280233 0.274479 1.957265 4 6 0 2.231396 0.340459 0.873224 5 6 0 1.562256 0.237742 -0.279405 6 1 0 1.967914 0.223651 -1.282196 7 1 0 3.287235 0.399566 1.096282 8 1 0 1.532226 0.373774 2.941257 9 1 0 -0.768742 0.010083 2.209535 10 7 0 -0.453603 -1.255137 -0.472960 11 8 0 -0.987126 -1.950489 0.383840 12 8 0 -0.467365 -1.395903 -1.672342 13 1 0 -0.556734 0.866874 -0.398641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501021 0.000000 3 N 2.260489 1.282178 0.000000 4 C 2.306373 2.266386 1.443679 0.000000 5 C 1.509243 2.352934 2.254679 1.336732 0.000000 6 H 2.297462 3.400109 3.312038 2.174604 1.081826 7 H 3.376528 3.252893 2.187463 1.080760 2.212295 8 H 3.248844 2.034785 1.020588 2.183280 3.223673 9 H 2.335526 1.083210 2.081308 3.300864 3.417631 10 N 1.550087 2.495725 3.354386 3.401082 2.515917 11 O 2.343989 2.599115 3.545005 3.980807 3.424558 12 O 2.343297 3.594660 4.361000 4.096117 2.954392 13 H 1.096857 2.174210 3.045599 3.109408 2.213627 6 7 8 9 10 6 H 0.000000 7 H 2.725566 0.000000 8 H 4.248520 2.546498 0.000000 9 H 4.441518 4.223976 2.441750 0.000000 10 N 2.950495 4.381145 4.272440 2.982595 0.000000 11 O 4.029245 4.929553 4.276647 2.687879 1.225669 12 O 2.950551 4.998600 5.330611 4.139637 1.207693 13 H 2.751045 4.150814 3.970116 2.753474 2.125815 11 12 13 11 O 0.000000 12 O 2.192168 0.000000 13 H 2.955511 2.598165 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056289 0.151914 0.666444 2 6 0 0.827088 -1.042567 0.452139 3 7 0 1.903486 -0.650815 -0.123950 4 6 0 1.892735 0.765562 -0.403181 5 6 0 0.742597 1.274198 0.049945 6 1 0 0.397836 2.297324 -0.018622 7 1 0 2.714311 1.204886 -0.950949 8 1 0 2.691779 -1.264974 -0.331322 9 1 0 0.636333 -2.078197 0.705958 10 7 0 -1.395478 -0.044576 -0.089027 11 8 0 -1.579828 -1.177273 -0.519465 12 8 0 -2.183072 0.867439 -0.008730 13 1 0 -0.329902 0.292719 1.719252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5252827 1.7673466 1.4037886 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.1458823605 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.59D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004175 0.000001 0.005177 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.970468639 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010067871 -0.005657382 0.002099282 2 6 -0.015364178 -0.000884469 -0.004307040 3 7 0.013829240 0.004856733 0.002707529 4 6 0.002845131 -0.000983912 0.000185594 5 6 -0.002026424 0.001739714 0.001143378 6 1 0.000125483 0.000079641 0.000150050 7 1 -0.000008492 0.002044201 0.000348510 8 1 0.001550084 -0.002765836 -0.000030273 9 1 -0.001177618 0.000882030 -0.000938563 10 7 -0.027614954 0.008498080 0.001353025 11 8 0.008081451 -0.004075120 -0.000948214 12 8 0.009465441 -0.003600262 -0.001542466 13 1 0.000226967 -0.000133418 -0.000220813 ------------------------------------------------------------------- Cartesian Forces: Max 0.027614954 RMS 0.006553169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015716191 RMS 0.003118983 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.45D-03 DEPred=-4.70D-03 R= 3.08D-01 Trust test= 3.08D-01 RLast= 6.24D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00231 0.00383 0.00663 0.01529 Eigenvalues --- 0.01705 0.02514 0.03542 0.05667 0.05863 Eigenvalues --- 0.06897 0.13577 0.15495 0.15912 0.15995 Eigenvalues --- 0.16049 0.21372 0.21896 0.22604 0.24851 Eigenvalues --- 0.27052 0.29965 0.30462 0.32104 0.33345 Eigenvalues --- 0.33426 0.34655 0.44009 0.44690 0.53798 Eigenvalues --- 0.63894 0.94350 0.95821 RFO step: Lambda=-7.93115461D-03 EMin= 1.89763834D-03 Quartic linear search produced a step of -0.36331. Iteration 1 RMS(Cart)= 0.05423298 RMS(Int)= 0.01329896 Iteration 2 RMS(Cart)= 0.01297023 RMS(Int)= 0.00724303 Iteration 3 RMS(Cart)= 0.00030814 RMS(Int)= 0.00723565 Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00723565 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00723565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 -0.00117 -0.00373 0.02355 0.01957 2.85608 R2 2.85206 0.00136 0.00612 -0.02537 -0.01991 2.83214 R3 2.92924 0.00321 -0.00634 0.03245 0.02611 2.95535 R4 2.07276 -0.00014 -0.00042 0.00237 0.00195 2.07471 R5 2.42296 0.01572 0.02411 -0.02480 -0.00015 2.42281 R6 2.04697 0.00025 0.00105 -0.00309 -0.00203 2.04494 R7 2.72816 -0.00122 -0.00131 0.00152 0.00081 2.72897 R8 1.92863 0.00008 0.00117 -0.00498 -0.00381 1.92482 R9 2.52606 0.00094 0.00111 -0.00425 -0.00327 2.52279 R10 2.04234 0.00018 -0.00035 0.00329 0.00294 2.04528 R11 2.04435 -0.00009 -0.00102 0.00608 0.00506 2.04942 R12 2.31618 -0.00187 0.00084 -0.00505 -0.00420 2.31198 R13 2.28221 0.00184 0.00029 0.00078 0.00107 2.28328 A1 1.79457 0.00015 0.00073 0.00429 0.00460 1.79916 A2 1.91558 0.00069 -0.00332 0.01825 0.01484 1.93042 A3 1.96709 -0.00016 -0.00671 0.02037 0.01390 1.98099 A4 1.93102 0.00234 -0.00084 0.01355 0.01261 1.94363 A5 2.01381 -0.00127 0.00310 -0.01666 -0.01348 2.00033 A6 1.84269 -0.00152 0.00630 -0.03580 -0.02954 1.81316 A7 1.89133 -0.00214 -0.00379 -0.00059 -0.00302 1.88831 A8 2.24430 -0.00036 0.00101 -0.00719 -0.00615 2.23816 A9 2.14747 0.00250 -0.00025 0.00625 0.00606 2.15352 A10 1.96104 -0.00052 0.00018 -0.01052 -0.01213 1.94890 A11 2.16019 0.00144 -0.00705 0.02433 0.01295 2.17315 A12 2.16137 -0.00092 -0.00082 -0.00563 -0.01042 2.15096 A13 1.89036 -0.00124 -0.00204 0.01649 0.01525 1.90561 A14 2.08424 0.00029 0.00478 -0.02215 -0.01799 2.06625 A15 2.30663 0.00099 -0.00213 0.00247 -0.00019 2.30643 A16 1.88700 0.00379 0.00425 -0.01170 -0.00768 1.87932 A17 2.16574 -0.00170 -0.00090 0.00191 0.00112 2.16686 A18 2.23011 -0.00208 -0.00368 0.01040 0.00683 2.23694 A19 2.00231 0.00429 0.00074 0.04064 0.00904 2.01135 A20 2.02116 -0.00154 0.00503 0.00485 -0.02248 1.99868 A21 2.24356 -0.00032 0.00010 0.02573 -0.00813 2.23543 D1 0.02863 -0.00119 -0.02916 0.07356 0.04437 0.07301 D2 -3.09923 -0.00131 -0.08423 0.19938 0.11520 -2.98403 D3 2.08401 0.00190 -0.03122 0.09957 0.06834 2.15235 D4 -1.04386 0.00178 -0.08629 0.22539 0.13917 -0.90469 D5 -2.15084 0.00035 -0.02964 0.07949 0.04984 -2.10101 D6 1.00448 0.00023 -0.08471 0.20531 0.12066 1.12514 D7 -0.01854 0.00067 0.03039 -0.08680 -0.05656 -0.07510 D8 3.09702 0.00091 0.02155 -0.06333 -0.04172 3.05531 D9 -2.06298 -0.00126 0.03422 -0.11635 -0.08228 -2.14525 D10 1.05259 -0.00102 0.02538 -0.09288 -0.06743 0.98516 D11 2.13002 -0.00015 0.02431 -0.06795 -0.04382 2.08620 D12 -1.03760 0.00008 0.01548 -0.04448 -0.02897 -1.06657 D13 0.19665 -0.00696 -0.03009 -0.18497 -0.21191 -0.01525 D14 -3.12040 0.00606 0.03400 0.20007 0.23096 -2.88944 D15 2.16507 -0.00511 -0.03151 -0.16219 -0.19063 1.97444 D16 -1.15199 0.00791 0.03257 0.22285 0.25224 -0.89975 D17 -1.92792 -0.00624 -0.02394 -0.19809 -0.21887 -2.14679 D18 1.03821 0.00677 0.04014 0.18695 0.22400 1.26221 D19 -0.02866 0.00114 0.01868 -0.03568 -0.01684 -0.04550 D20 3.07743 0.00120 -0.04662 0.21325 0.16765 -3.03810 D21 3.10013 0.00123 0.06988 -0.15312 -0.08357 3.01656 D22 -0.07697 0.00129 0.00459 0.09581 0.10092 0.02396 D23 0.01662 -0.00068 0.00147 -0.02255 -0.02117 -0.00455 D24 -3.06572 -0.00128 -0.01199 0.02532 0.01296 -3.05276 D25 -3.08944 -0.00079 0.06771 -0.27240 -0.20347 2.99028 D26 0.11141 -0.00139 0.05425 -0.22452 -0.16934 -0.05793 D27 0.00337 -0.00015 -0.02082 0.06986 0.04927 0.05263 D28 -3.11096 -0.00041 -0.01168 0.04545 0.03376 -3.07719 D29 3.07532 0.00051 -0.00488 0.01254 0.00803 3.08335 D30 -0.03900 0.00025 0.00426 -0.01187 -0.00747 -0.04647 Item Value Threshold Converged? Maximum Force 0.015716 0.000450 NO RMS Force 0.003119 0.000300 NO Maximum Displacement 0.235215 0.001800 NO RMS Displacement 0.059795 0.001200 NO Predicted change in Energy=-7.421560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078287 0.131895 0.047227 2 6 0 0.068448 0.156899 1.558363 3 7 0 1.273459 0.322224 1.963813 4 6 0 2.205757 0.363922 0.861758 5 6 0 1.537842 0.210424 -0.283909 6 1 0 1.938804 0.139045 -1.289039 7 1 0 3.263658 0.415742 1.084393 8 1 0 1.563581 0.289847 2.939656 9 1 0 -0.766273 -0.013537 2.225603 10 7 0 -0.556128 -1.194608 -0.485411 11 8 0 -0.929034 -1.977795 0.377362 12 8 0 -0.342894 -1.418684 -1.653405 13 1 0 -0.536772 0.919368 -0.407698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511375 0.000000 3 N 2.266707 1.282097 0.000000 4 C 2.289853 2.257478 1.444107 0.000000 5 C 1.498706 2.357106 2.265977 1.335000 0.000000 6 H 2.290672 3.406794 3.325249 2.178935 1.084504 7 H 3.361975 3.240527 2.177848 1.082315 2.211978 8 H 3.255333 2.039870 1.018572 2.176129 3.224646 9 H 2.340887 1.082135 2.083693 3.291734 3.414199 10 N 1.563904 2.528572 3.412750 3.445561 2.529710 11 O 2.361033 2.635650 3.557792 3.942740 3.363192 12 O 2.339624 3.600988 4.327542 3.999919 2.840190 13 H 1.097892 2.193865 3.042627 3.072703 2.195893 6 7 8 9 10 6 H 0.000000 7 H 2.732211 0.000000 8 H 4.247986 2.519546 0.000000 9 H 4.437727 4.210343 2.455633 0.000000 10 N 2.940941 4.432638 4.292768 2.964572 0.000000 11 O 3.934768 4.879301 4.233282 2.701998 1.223445 12 O 2.786652 4.885476 5.258320 4.147335 1.208259 13 H 2.741193 4.113787 4.001569 2.803079 2.115493 11 12 13 11 O 0.000000 12 O 2.186363 0.000000 13 H 3.027167 2.656287 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046163 0.131102 0.695767 2 6 0 0.866102 -1.048887 0.451529 3 7 0 1.926860 -0.621525 -0.128064 4 6 0 1.854496 0.795922 -0.394618 5 6 0 0.682591 1.264780 0.040167 6 1 0 0.286668 2.270095 -0.053308 7 1 0 2.657171 1.255437 -0.956726 8 1 0 2.670628 -1.219377 -0.484253 9 1 0 0.670032 -2.096768 0.637323 10 7 0 -1.442970 -0.106854 0.033874 11 8 0 -1.561474 -1.165249 -0.568268 12 8 0 -2.130147 0.882860 -0.056367 13 1 0 -0.280916 0.290875 1.756300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735910 1.7828447 1.4193409 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.3359424934 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005091 -0.001922 -0.005740 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.967401113 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012674615 -0.000400150 0.003110078 2 6 -0.017592768 -0.002352278 -0.010240643 3 7 0.013577716 -0.003365555 -0.004001626 4 6 0.009791893 -0.003279176 0.004129906 5 6 -0.000674311 0.002139776 -0.000952982 6 1 -0.000379607 0.001787819 0.002139412 7 1 -0.000639676 0.002747669 -0.001166265 8 1 0.000153781 0.002997743 0.001838125 9 1 -0.002062369 0.002375470 -0.000021065 10 7 0.034822203 -0.017338247 0.011152952 11 8 -0.013346134 0.005441193 -0.001087288 12 8 -0.012761162 0.005989058 -0.007204782 13 1 0.001785050 0.003256677 0.002304176 ------------------------------------------------------------------- Cartesian Forces: Max 0.034822203 RMS 0.008897507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016335024 RMS 0.004371873 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 3.07D-03 DEPred=-7.42D-03 R=-4.13D-01 Trust test=-4.13D-01 RLast= 7.05D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61747. Iteration 1 RMS(Cart)= 0.03749693 RMS(Int)= 0.00369562 Iteration 2 RMS(Cart)= 0.00349201 RMS(Int)= 0.00178807 Iteration 3 RMS(Cart)= 0.00001338 RMS(Int)= 0.00178803 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85608 -0.00878 -0.01208 0.00000 -0.01203 2.84406 R2 2.83214 0.00489 0.01229 0.00000 0.01258 2.84472 R3 2.95535 0.00050 -0.01612 0.00000 -0.01612 2.93923 R4 2.07471 0.00038 -0.00121 0.00000 -0.00121 2.07351 R5 2.42281 0.01634 0.00009 0.00000 -0.00016 2.42265 R6 2.04494 0.00120 0.00125 0.00000 0.00125 2.04619 R7 2.72897 -0.00074 -0.00050 0.00000 -0.00072 2.72824 R8 1.92482 0.00171 0.00235 0.00000 0.00235 1.92717 R9 2.52279 0.00231 0.00202 0.00000 0.00212 2.52491 R10 2.04528 -0.00073 -0.00181 0.00000 -0.00181 2.04347 R11 2.04942 -0.00224 -0.00313 0.00000 -0.00313 2.04629 R12 2.31198 -0.00018 0.00260 0.00000 0.00260 2.31457 R13 2.28328 0.00360 -0.00066 0.00000 -0.00066 2.28262 A1 1.79916 0.00150 -0.00284 0.00000 -0.00271 1.79646 A2 1.93042 -0.00112 -0.00916 0.00000 -0.00919 1.92123 A3 1.98099 -0.00212 -0.00858 0.00000 -0.00862 1.97236 A4 1.94363 0.00109 -0.00778 0.00000 -0.00772 1.93591 A5 2.00033 -0.00205 0.00832 0.00000 0.00827 2.00860 A6 1.81316 0.00257 0.01824 0.00000 0.01826 1.83142 A7 1.88831 -0.00296 0.00187 0.00000 0.00163 1.88994 A8 2.23816 0.00052 0.00380 0.00000 0.00418 2.24234 A9 2.15352 0.00251 -0.00374 0.00000 -0.00336 2.15016 A10 1.94890 0.00282 0.00749 0.00000 0.00809 1.95699 A11 2.17315 -0.00132 -0.00800 0.00000 -0.00644 2.16671 A12 2.15096 -0.00114 0.00643 0.00000 0.00797 2.15892 A13 1.90561 -0.00530 -0.00942 0.00000 -0.00966 1.89595 A14 2.06625 0.00360 0.01111 0.00000 0.01131 2.07756 A15 2.30643 0.00191 0.00012 0.00000 0.00031 2.30674 A16 1.87932 0.00406 0.00474 0.00000 0.00491 1.88423 A17 2.16686 -0.00140 -0.00069 0.00000 -0.00077 2.16609 A18 2.23694 -0.00265 -0.00422 0.00000 -0.00429 2.23265 A19 2.01135 0.00323 -0.00558 0.00000 0.00255 2.01390 A20 1.99868 0.00271 0.01388 0.00000 0.02201 2.02069 A21 2.23543 0.00005 0.00502 0.00000 0.01315 2.24858 D1 0.07301 -0.00147 -0.02740 0.00000 -0.02747 0.04553 D2 -2.98403 -0.00253 -0.07113 0.00000 -0.07119 -3.05521 D3 2.15235 0.00011 -0.04220 0.00000 -0.04224 2.11011 D4 -0.90469 -0.00095 -0.08593 0.00000 -0.08595 -0.99064 D5 -2.10101 0.00126 -0.03077 0.00000 -0.03083 -2.13183 D6 1.12514 0.00020 -0.07451 0.00000 -0.07454 1.05060 D7 -0.07510 0.00092 0.03493 0.00000 0.03491 -0.04020 D8 3.05531 0.00161 0.02576 0.00000 0.02571 3.08102 D9 -2.14525 0.00086 0.05080 0.00000 0.05080 -2.09445 D10 0.98516 0.00155 0.04164 0.00000 0.04161 1.02677 D11 2.08620 -0.00186 0.02706 0.00000 0.02706 2.11326 D12 -1.06657 -0.00117 0.01789 0.00000 0.01787 -1.04871 D13 -0.01525 0.00890 0.13085 0.00000 0.13085 0.11560 D14 -2.88944 -0.01177 -0.14261 0.00000 -0.14264 -3.03208 D15 1.97444 0.01070 0.11771 0.00000 0.11776 2.09220 D16 -0.89975 -0.00996 -0.15575 0.00000 -0.15573 -1.05548 D17 -2.14679 0.01047 0.13514 0.00000 0.13514 -2.01165 D18 1.26221 -0.01019 -0.13832 0.00000 -0.13836 1.12386 D19 -0.04550 0.00090 0.01040 0.00000 0.01037 -0.03513 D20 -3.03810 -0.00165 -0.10352 0.00000 -0.10386 3.14122 D21 3.01656 0.00180 0.05160 0.00000 0.05169 3.06826 D22 0.02396 -0.00076 -0.06232 0.00000 -0.06254 -0.03858 D23 -0.00455 -0.00012 0.01307 0.00000 0.01310 0.00855 D24 -3.05276 -0.00217 -0.00800 0.00000 -0.00789 -3.06065 D25 2.99028 0.00238 0.12564 0.00000 0.12529 3.11557 D26 -0.05793 0.00032 0.10456 0.00000 0.10430 0.04637 D27 0.05263 -0.00084 -0.03042 0.00000 -0.03050 0.02213 D28 -3.07719 -0.00158 -0.02085 0.00000 -0.02089 -3.09808 D29 3.08335 0.00162 -0.00496 0.00000 -0.00505 3.07830 D30 -0.04647 0.00089 0.00461 0.00000 0.00456 -0.04191 Item Value Threshold Converged? Maximum Force 0.016335 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.149840 0.001800 NO RMS Displacement 0.037225 0.001200 NO Predicted change in Energy=-1.927918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088107 0.113759 0.043830 2 6 0 0.074199 0.134328 1.548635 3 7 0 1.277988 0.293453 1.959880 4 6 0 2.222256 0.349943 0.869235 5 6 0 1.553556 0.227890 -0.281058 6 1 0 1.957536 0.191709 -1.285078 7 1 0 3.278892 0.405900 1.092213 8 1 0 1.545310 0.342338 2.942823 9 1 0 -0.767843 0.002308 2.216459 10 7 0 -0.493102 -1.231573 -0.477190 11 8 0 -0.967172 -1.966111 0.380651 12 8 0 -0.422186 -1.407504 -1.670113 13 1 0 -0.548809 0.888302 -0.401574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505010 0.000000 3 N 2.262600 1.282011 0.000000 4 C 2.300363 2.263233 1.443725 0.000000 5 C 1.505363 2.354788 2.258769 1.336125 0.000000 6 H 2.294959 3.402966 3.316910 2.176276 1.082851 7 H 3.371285 3.248404 2.183828 1.081355 2.212316 8 H 3.252668 2.037448 1.019817 2.181303 3.225922 9 H 2.337817 1.082799 2.082312 3.297962 3.417217 10 N 1.555373 2.508283 3.376652 3.418658 2.521370 11 O 2.356464 2.619252 3.555326 3.971810 3.406695 12 O 2.347816 3.603329 4.354388 4.065708 2.916769 13 H 1.097253 2.181727 3.044257 3.095738 2.206946 6 7 8 9 10 6 H 0.000000 7 H 2.728254 0.000000 8 H 4.250620 2.536554 0.000000 9 H 4.441207 4.219346 2.448244 0.000000 10 N 2.946870 4.401395 4.281216 2.975515 0.000000 11 O 3.998094 4.915467 4.266875 2.698999 1.224818 12 O 2.892889 4.961538 5.311512 4.148794 1.207910 13 H 2.747287 4.137077 3.983517 2.772555 2.121955 11 12 13 11 O 0.000000 12 O 2.194239 0.000000 13 H 2.989076 2.626014 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050415 0.144694 0.678399 2 6 0 0.844032 -1.044592 0.453411 3 7 0 1.913823 -0.639539 -0.125408 4 6 0 1.879588 0.777066 -0.401815 5 6 0 0.721246 1.271191 0.044631 6 1 0 0.356728 2.287763 -0.034569 7 1 0 2.693544 1.223406 -0.956418 8 1 0 2.687154 -1.249210 -0.390524 9 1 0 0.651675 -2.085203 0.682714 10 7 0 -1.413101 -0.068443 -0.040520 11 8 0 -1.576506 -1.175351 -0.538749 12 8 0 -2.167580 0.874749 -0.026493 13 1 0 -0.308169 0.293779 1.734477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5004720 1.7690663 1.4065007 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.9922537410 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001511 -0.000974 -0.002203 Ang= -0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003583 0.000937 0.003525 Ang= 0.59 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.972345921 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025252 -0.004785719 0.002271409 2 6 -0.016301811 -0.001491836 -0.006757006 3 7 0.013929550 0.001635431 0.000306464 4 6 0.005377042 -0.001914419 0.001690043 5 6 -0.001648801 0.001861647 0.000360312 6 1 -0.000089813 0.000698686 0.000916073 7 1 -0.000257856 0.002320952 -0.000220621 8 1 0.000938639 -0.000488693 0.000464793 9 1 -0.001493924 0.001446872 -0.000589705 10 7 -0.004464378 -0.003407257 0.004096034 11 8 0.001198091 0.001858177 -0.002592928 12 8 0.001055626 0.001099608 -0.000659070 13 1 0.000732381 0.001166549 0.000714200 ------------------------------------------------------------------- Cartesian Forces: Max 0.016301811 RMS 0.004111381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015976576 RMS 0.002452877 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00487 0.00929 0.01532 Eigenvalues --- 0.01708 0.02518 0.05333 0.05790 0.06493 Eigenvalues --- 0.07297 0.13602 0.15467 0.15882 0.15995 Eigenvalues --- 0.16005 0.21107 0.22492 0.22600 0.24810 Eigenvalues --- 0.26912 0.30029 0.30465 0.32107 0.33345 Eigenvalues --- 0.33440 0.34658 0.43579 0.44694 0.53147 Eigenvalues --- 0.58715 0.94329 0.95830 RFO step: Lambda=-2.15739665D-03 EMin= 2.29752578D-03 Quartic linear search produced a step of -0.00135. Iteration 1 RMS(Cart)= 0.04297240 RMS(Int)= 0.00224514 Iteration 2 RMS(Cart)= 0.00213629 RMS(Int)= 0.00059655 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00059654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84406 -0.00425 -0.00001 -0.02331 -0.02296 2.82110 R2 2.84472 0.00252 0.00001 0.00382 0.00380 2.84852 R3 2.93923 0.00093 -0.00001 0.00714 0.00713 2.94636 R4 2.07351 0.00011 0.00000 -0.00018 -0.00018 2.07332 R5 2.42265 0.01598 0.00000 0.04295 0.04316 2.46581 R6 2.04619 0.00062 0.00000 0.00137 0.00137 2.04757 R7 2.72824 -0.00113 0.00000 -0.00106 -0.00125 2.72700 R8 1.92717 0.00067 0.00000 0.00118 0.00118 1.92835 R9 2.52491 0.00141 0.00000 0.00183 0.00145 2.52636 R10 2.04347 -0.00018 0.00000 -0.00093 -0.00093 2.04254 R11 2.04629 -0.00091 0.00000 -0.00301 -0.00301 2.04328 R12 2.31457 -0.00339 0.00000 -0.00415 -0.00414 2.31043 R13 2.28262 0.00055 0.00000 0.00070 0.00070 2.28332 A1 1.79646 0.00074 0.00000 0.00998 0.01006 1.80651 A2 1.92123 -0.00001 -0.00001 0.01071 0.01044 1.93166 A3 1.97236 -0.00091 -0.00001 -0.01877 -0.01913 1.95323 A4 1.93591 0.00171 -0.00001 0.02526 0.02454 1.96044 A5 2.00860 -0.00154 0.00001 -0.02059 -0.02042 1.98818 A6 1.83142 0.00008 0.00002 -0.00444 -0.00413 1.82729 A7 1.88994 -0.00250 0.00000 -0.01262 -0.01404 1.87591 A8 2.24234 -0.00003 0.00000 0.00286 0.00014 2.24248 A9 2.15016 0.00255 0.00000 0.01431 0.01143 2.16160 A10 1.95699 0.00075 0.00001 0.00869 0.00869 1.96568 A11 2.16671 0.00034 -0.00001 -0.00122 -0.00186 2.16485 A12 2.15892 -0.00106 0.00000 -0.00579 -0.00643 2.15250 A13 1.89595 -0.00281 -0.00001 -0.01323 -0.01359 1.88236 A14 2.07756 0.00156 0.00001 0.00628 0.00617 2.08373 A15 2.30674 0.00134 0.00000 0.00948 0.00940 2.31614 A16 1.88423 0.00388 0.00000 0.00965 0.00950 1.89373 A17 2.16609 -0.00159 0.00000 -0.00258 -0.00272 2.16337 A18 2.23265 -0.00227 0.00000 -0.00648 -0.00661 2.22604 A19 2.01390 0.00161 -0.00002 0.01176 0.01171 2.02560 A20 2.02069 -0.00253 0.00000 -0.01339 -0.01343 2.00726 A21 2.24858 0.00093 -0.00001 0.00173 0.00168 2.25026 D1 0.04553 -0.00124 -0.00002 -0.05240 -0.05209 -0.00655 D2 -3.05521 -0.00171 -0.00006 -0.17790 -0.17733 3.05064 D3 2.11011 0.00115 -0.00004 -0.01285 -0.01277 2.09734 D4 -0.99064 0.00067 -0.00007 -0.13835 -0.13802 -1.12865 D5 -2.13183 0.00067 -0.00003 -0.02307 -0.02307 -2.15490 D6 1.05060 0.00020 -0.00006 -0.14857 -0.14831 0.90229 D7 -0.04020 0.00074 0.00003 0.02547 0.02594 -0.01426 D8 3.08102 0.00116 0.00002 0.05437 0.05475 3.13578 D9 -2.09445 -0.00045 0.00004 -0.00414 -0.00405 -2.09850 D10 1.02677 -0.00003 0.00003 0.02476 0.02476 1.05153 D11 2.11326 -0.00076 0.00002 -0.00288 -0.00242 2.11084 D12 -1.04871 -0.00034 0.00001 0.02603 0.02639 -1.02232 D13 0.11560 -0.00092 0.00011 0.00849 0.00826 0.12386 D14 -3.03208 -0.00070 -0.00012 0.02568 0.02523 -3.00685 D15 2.09220 0.00093 0.00010 0.04089 0.04122 2.13342 D16 -1.05548 0.00116 -0.00013 0.05808 0.05819 -0.99729 D17 -2.01165 0.00012 0.00011 0.02775 0.02797 -1.98369 D18 1.12386 0.00034 -0.00012 0.04494 0.04493 1.16879 D19 -0.03513 0.00101 0.00001 0.05926 0.05940 0.02427 D20 3.14122 0.00015 -0.00009 0.00671 0.00652 -3.13544 D21 3.06826 0.00139 0.00004 0.17638 0.17715 -3.03778 D22 -0.03858 0.00052 -0.00005 0.12384 0.12427 0.08569 D23 0.00855 -0.00045 0.00001 -0.04299 -0.04296 -0.03441 D24 -3.06065 -0.00160 -0.00001 -0.07456 -0.07436 -3.13501 D25 3.11557 0.00044 0.00011 0.00939 0.00958 3.12515 D26 0.04637 -0.00071 0.00009 -0.02218 -0.02181 0.02455 D27 0.02213 -0.00037 -0.00003 0.00571 0.00585 0.02798 D28 -3.09808 -0.00082 -0.00002 -0.02470 -0.02437 -3.12244 D29 3.07830 0.00096 0.00000 0.04255 0.04266 3.12096 D30 -0.04191 0.00051 0.00000 0.01214 0.01244 -0.02946 Item Value Threshold Converged? Maximum Force 0.015977 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.225870 0.001800 NO RMS Displacement 0.042718 0.001200 NO Predicted change in Energy=-1.252395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090321 0.085235 0.054857 2 6 0 0.064240 0.118640 1.547115 3 7 0 1.295812 0.249690 1.957838 4 6 0 2.236844 0.348482 0.868281 5 6 0 1.553929 0.230913 -0.274999 6 1 0 1.947775 0.242628 -1.281906 7 1 0 3.290405 0.454226 1.085295 8 1 0 1.568566 0.294971 2.940107 9 1 0 -0.795488 0.121833 2.206573 10 7 0 -0.506083 -1.253823 -0.476327 11 8 0 -1.012632 -1.985978 0.361630 12 8 0 -0.390786 -1.427809 -1.666443 13 1 0 -0.544170 0.865735 -0.383310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492860 0.000000 3 N 2.258670 1.304851 0.000000 4 C 2.310524 2.287761 1.443065 0.000000 5 C 1.507374 2.356242 2.247785 1.336894 0.000000 6 H 2.293871 3.400947 3.304701 2.172112 1.081256 7 H 3.382085 3.276284 2.186680 1.080864 2.217119 8 H 3.248671 2.057794 1.020440 2.177595 3.215777 9 H 2.327204 1.083525 2.109917 3.322263 3.419043 10 N 1.559144 2.510625 3.381203 3.449494 2.547278 11 O 2.366546 2.644701 3.588175 4.033051 3.450672 12 O 2.341717 3.595206 4.335208 4.060108 2.910222 13 H 1.097155 2.157511 3.040726 3.093230 2.194710 6 7 8 9 10 6 H 0.000000 7 H 2.729665 0.000000 8 H 4.239332 2.535827 0.000000 9 H 4.439546 4.249973 2.481290 0.000000 10 N 2.984920 4.446282 4.286601 3.028883 0.000000 11 O 4.053629 4.999441 4.302772 2.809596 1.222626 12 O 2.899500 4.966416 5.294085 4.191112 1.208280 13 H 2.721311 4.126756 3.979262 2.706297 2.121940 11 12 13 11 O 0.000000 12 O 2.193473 0.000000 13 H 2.984402 2.632546 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046780 0.130775 0.664650 2 6 0 0.824332 -1.062675 0.451413 3 7 0 1.901423 -0.656967 -0.163331 4 6 0 1.905475 0.767451 -0.394531 5 6 0 0.751103 1.260579 0.065400 6 1 0 0.416210 2.288303 0.038103 7 1 0 2.745250 1.219936 -0.902765 8 1 0 2.668085 -1.271775 -0.438174 9 1 0 0.673267 -2.078237 0.797593 10 7 0 -1.424423 -0.060253 -0.040005 11 8 0 -1.632524 -1.164324 -0.522225 12 8 0 -2.136614 0.915820 -0.042415 13 1 0 -0.293485 0.273563 1.724130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4738687 1.7583238 1.3946665 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.0722914070 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002245 -0.001014 0.007531 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.972279622 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287065 0.000271134 -0.000149475 2 6 0.010999927 0.004922323 0.002634050 3 7 -0.008191959 0.002448029 -0.001902340 4 6 -0.002778821 -0.004678839 0.002598627 5 6 -0.001271870 0.000460429 -0.001986213 6 1 0.000078810 -0.000722645 -0.000320483 7 1 -0.000068271 0.000691161 -0.000121925 8 1 -0.000262342 0.000726865 0.000098553 9 1 0.000740523 -0.004951693 0.000774185 10 7 0.000089403 -0.004591667 0.001098765 11 8 0.000635788 0.003703844 -0.001532532 12 8 -0.000438739 0.000812478 -0.000899008 13 1 0.000180486 0.000908582 -0.000292204 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999927 RMS 0.002952537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009754589 RMS 0.001669286 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 6.63D-05 DEPred=-1.25D-03 R=-5.29D-02 Trust test=-5.29D-02 RLast= 3.95D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51737. Iteration 1 RMS(Cart)= 0.02200062 RMS(Int)= 0.00059499 Iteration 2 RMS(Cart)= 0.00056743 RMS(Int)= 0.00014947 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82110 0.00198 0.01188 0.00000 0.01179 2.83289 R2 2.84852 -0.00260 -0.00197 0.00000 -0.00196 2.84656 R3 2.94636 0.00041 -0.00369 0.00000 -0.00369 2.94267 R4 2.07332 0.00066 0.00010 0.00000 0.00010 2.07342 R5 2.46581 -0.00975 -0.02233 0.00000 -0.02239 2.44342 R6 2.04757 -0.00013 -0.00071 0.00000 -0.00071 2.04686 R7 2.72700 -0.00145 0.00065 0.00000 0.00069 2.72769 R8 1.92835 0.00006 -0.00061 0.00000 -0.00061 1.92774 R9 2.52636 0.00096 -0.00075 0.00000 -0.00066 2.52571 R10 2.04254 -0.00002 0.00048 0.00000 0.00048 2.04302 R11 2.04328 0.00032 0.00156 0.00000 0.00156 2.04484 R12 2.31043 -0.00353 0.00214 0.00000 0.00214 2.31257 R13 2.28332 0.00073 -0.00036 0.00000 -0.00036 2.28296 A1 1.80651 -0.00082 -0.00520 0.00000 -0.00522 1.80129 A2 1.93166 0.00077 -0.00540 0.00000 -0.00534 1.92633 A3 1.95323 0.00034 0.00990 0.00000 0.00998 1.96322 A4 1.96044 -0.00045 -0.01270 0.00000 -0.01252 1.94793 A5 1.98818 0.00061 0.01056 0.00000 0.01052 1.99870 A6 1.82729 -0.00039 0.00214 0.00000 0.00206 1.82936 A7 1.87591 0.00207 0.00726 0.00000 0.00762 1.88352 A8 2.24248 -0.00025 -0.00007 0.00000 0.00062 2.24310 A9 2.16160 -0.00174 -0.00591 0.00000 -0.00521 2.15639 A10 1.96568 -0.00037 -0.00450 0.00000 -0.00450 1.96119 A11 2.16485 -0.00002 0.00096 0.00000 0.00112 2.16598 A12 2.15250 0.00040 0.00332 0.00000 0.00348 2.15598 A13 1.88236 0.00151 0.00703 0.00000 0.00712 1.88948 A14 2.08373 -0.00065 -0.00319 0.00000 -0.00317 2.08057 A15 2.31614 -0.00082 -0.00486 0.00000 -0.00484 2.31129 A16 1.89373 -0.00235 -0.00491 0.00000 -0.00488 1.88886 A17 2.16337 0.00105 0.00141 0.00000 0.00144 2.16481 A18 2.22604 0.00130 0.00342 0.00000 0.00345 2.22950 A19 2.02560 -0.00187 -0.00606 0.00000 -0.00604 2.01956 A20 2.00726 0.00027 0.00695 0.00000 0.00696 2.01422 A21 2.25026 0.00161 -0.00087 0.00000 -0.00086 2.24940 D1 -0.00655 0.00106 0.02695 0.00000 0.02686 0.02031 D2 3.05064 0.00190 0.09175 0.00000 0.09160 -3.14095 D3 2.09734 0.00044 0.00661 0.00000 0.00657 2.10391 D4 -1.12865 0.00128 0.07140 0.00000 0.07131 -1.05734 D5 -2.15490 0.00066 0.01193 0.00000 0.01192 -2.14298 D6 0.90229 0.00150 0.07673 0.00000 0.07666 0.97895 D7 -0.01426 -0.00018 -0.01342 0.00000 -0.01353 -0.02779 D8 3.13578 -0.00037 -0.02833 0.00000 -0.02842 3.10736 D9 -2.09850 -0.00038 0.00209 0.00000 0.00208 -2.09642 D10 1.05153 -0.00056 -0.01281 0.00000 -0.01280 1.03873 D11 2.11084 0.00003 0.00125 0.00000 0.00115 2.11199 D12 -1.02232 -0.00016 -0.01365 0.00000 -0.01374 -1.03605 D13 0.12386 0.00137 -0.00428 0.00000 -0.00419 0.11967 D14 -3.00685 -0.00015 -0.01305 0.00000 -0.01297 -3.01982 D15 2.13342 0.00057 -0.02133 0.00000 -0.02139 2.11203 D16 -0.99729 -0.00095 -0.03010 0.00000 -0.03016 -1.02745 D17 -1.98369 0.00079 -0.01447 0.00000 -0.01449 -1.99818 D18 1.16879 -0.00073 -0.02324 0.00000 -0.02327 1.14552 D19 0.02427 -0.00156 -0.03073 0.00000 -0.03076 -0.00649 D20 -3.13544 -0.00036 -0.00337 0.00000 -0.00334 -3.13878 D21 -3.03778 -0.00242 -0.09165 0.00000 -0.09184 -3.12962 D22 0.08569 -0.00122 -0.06429 0.00000 -0.06442 0.02127 D23 -0.03441 0.00144 0.02223 0.00000 0.02222 -0.01219 D24 -3.13501 0.00055 0.03847 0.00000 0.03842 -3.09659 D25 3.12515 0.00026 -0.00496 0.00000 -0.00498 3.12017 D26 0.02455 -0.00064 0.01129 0.00000 0.01121 0.03577 D27 0.02798 -0.00068 -0.00303 0.00000 -0.00306 0.02491 D28 -3.12244 -0.00049 0.01261 0.00000 0.01252 -3.10992 D29 3.12096 0.00040 -0.02207 0.00000 -0.02210 3.09886 D30 -0.02946 0.00059 -0.00644 0.00000 -0.00651 -0.03598 Item Value Threshold Converged? Maximum Force 0.009755 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.117113 0.001800 NO RMS Displacement 0.022052 0.001200 NO Predicted change in Energy=-5.072935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089264 0.099913 0.049098 2 6 0 0.069622 0.126703 1.547829 3 7 0 1.286794 0.272410 1.959073 4 6 0 2.229510 0.349273 0.868718 5 6 0 1.553895 0.229356 -0.278243 6 1 0 1.953169 0.216319 -1.283882 7 1 0 3.285006 0.429401 1.088546 8 1 0 1.556717 0.319588 2.941700 9 1 0 -0.782923 0.059859 2.212593 10 7 0 -0.499416 -1.242375 -0.476801 11 8 0 -0.989249 -1.975856 0.371526 12 8 0 -0.407173 -1.417179 -1.668611 13 1 0 -0.546483 0.877333 -0.392834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499099 0.000000 3 N 2.260937 1.293004 0.000000 4 C 2.305344 2.275049 1.443432 0.000000 5 C 1.506337 2.355449 2.253615 1.336546 0.000000 6 H 2.294456 3.402112 3.311187 2.174333 1.082081 7 H 3.376653 3.262095 2.185249 1.081118 2.214696 8 H 3.250973 2.047323 1.020118 2.179630 3.221209 9 H 2.333029 1.083149 2.095991 3.311271 3.419607 10 N 1.557193 2.509443 3.379142 3.433774 2.534068 11 O 2.361348 2.631663 3.571467 4.001729 3.428226 12 O 2.344897 3.599499 4.345610 4.063310 2.913758 13 H 1.097206 2.170070 3.042746 3.094592 2.201044 6 7 8 9 10 6 H 0.000000 7 H 2.729030 0.000000 8 H 4.245395 2.536380 0.000000 9 H 4.442524 4.236518 2.464340 0.000000 10 N 2.965526 4.423460 4.284106 3.001505 0.000000 11 O 4.025398 4.956676 4.284483 2.752496 1.223760 12 O 2.896126 4.964269 5.303602 4.169722 1.208089 13 H 2.734807 4.132244 3.981664 2.740879 2.121892 11 12 13 11 O 0.000000 12 O 2.193876 0.000000 13 H 2.986800 2.629030 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048668 0.137990 0.671700 2 6 0 0.834565 -1.053266 0.452371 3 7 0 1.908112 -0.648166 -0.143656 4 6 0 1.892248 0.772548 -0.398249 5 6 0 0.735761 1.266263 0.054673 6 1 0 0.385552 2.288669 0.000459 7 1 0 2.718806 1.222403 -0.930461 8 1 0 2.678227 -1.260381 -0.413392 9 1 0 0.661302 -2.083374 0.738852 10 7 0 -1.418643 -0.064533 -0.040342 11 8 0 -1.603697 -1.170286 -0.530908 12 8 0 -2.152862 0.894821 -0.034075 13 1 0 -0.301135 0.284094 1.729421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4870457 1.7637804 1.4005414 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.5322656603 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001094 -0.000479 0.003649 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001150 0.000536 -0.003882 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.972864067 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734964 -0.002369728 0.001178802 2 6 -0.002838429 0.001857265 -0.001948231 3 7 0.002735641 0.001747276 -0.001103236 4 6 0.001404406 -0.003225656 0.002134759 5 6 -0.001471709 0.001156618 -0.000703921 6 1 -0.000012155 0.000009008 0.000337717 7 1 -0.000192211 0.001532690 -0.000179062 8 1 0.000344224 0.000115190 0.000277224 9 1 -0.000192358 -0.001643970 -0.000050097 10 7 -0.002250878 -0.003972520 0.002634582 11 8 0.000932694 0.002780358 -0.002070536 12 8 0.000338751 0.000967502 -0.000757313 13 1 0.000467061 0.001045966 0.000249312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972520 RMS 0.001638419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003475078 RMS 0.000797817 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00405 0.00663 0.00940 0.01497 Eigenvalues --- 0.02065 0.02402 0.05139 0.05755 0.06403 Eigenvalues --- 0.07473 0.13799 0.15505 0.15893 0.16001 Eigenvalues --- 0.16046 0.21058 0.22340 0.22582 0.24455 Eigenvalues --- 0.27125 0.30083 0.30468 0.32113 0.33344 Eigenvalues --- 0.33445 0.34653 0.43112 0.44674 0.54206 Eigenvalues --- 0.60386 0.94338 0.95592 RFO step: Lambda=-8.03456322D-04 EMin= 2.24624198D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.04617071 RMS(Int)= 0.00133308 Iteration 2 RMS(Cart)= 0.00156672 RMS(Int)= 0.00019765 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00019765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83289 -0.00133 0.00000 -0.01561 -0.01564 2.81724 R2 2.84656 -0.00003 0.00000 0.00018 0.00024 2.84681 R3 2.94267 0.00063 0.00000 0.00342 0.00342 2.94608 R4 2.07342 0.00037 0.00000 0.00143 0.00143 2.07484 R5 2.44342 0.00299 -0.00001 0.01545 0.01535 2.45877 R6 2.04686 0.00022 0.00000 0.00117 0.00117 2.04803 R7 2.72769 -0.00131 0.00000 -0.00500 -0.00502 2.72267 R8 1.92774 0.00036 0.00000 0.00125 0.00125 1.92899 R9 2.52571 0.00108 0.00000 0.00207 0.00215 2.52785 R10 2.04302 -0.00011 0.00000 -0.00052 -0.00052 2.04250 R11 2.04484 -0.00032 0.00000 -0.00224 -0.00224 2.04260 R12 2.31257 -0.00348 0.00000 -0.00560 -0.00559 2.30698 R13 2.28296 0.00063 0.00000 0.00096 0.00096 2.28392 A1 1.80129 -0.00004 0.00000 0.00272 0.00254 1.80383 A2 1.92633 0.00038 0.00000 0.01197 0.01166 1.93799 A3 1.96322 -0.00033 0.00000 -0.01511 -0.01520 1.94802 A4 1.94793 0.00062 -0.00001 0.02102 0.02095 1.96888 A5 1.99870 -0.00046 0.00000 -0.02102 -0.02121 1.97749 A6 1.82936 -0.00013 0.00000 0.00172 0.00194 1.83130 A7 1.88352 -0.00024 0.00000 -0.00515 -0.00536 1.87816 A8 2.24310 -0.00017 0.00000 -0.00102 -0.00139 2.24171 A9 2.15639 0.00041 0.00000 0.00699 0.00661 2.16299 A10 1.96119 0.00025 0.00000 0.00579 0.00588 1.96707 A11 2.16598 0.00013 0.00000 -0.00018 -0.00027 2.16570 A12 2.15598 -0.00038 0.00000 -0.00549 -0.00558 2.15040 A13 1.88948 -0.00076 0.00000 -0.00904 -0.00930 1.88018 A14 2.08057 0.00052 0.00000 0.00775 0.00705 2.08762 A15 2.31129 0.00031 0.00000 0.00479 0.00409 2.31538 A16 1.88886 0.00080 0.00000 0.00508 0.00514 1.89399 A17 2.16481 -0.00028 0.00000 -0.00067 -0.00116 2.16366 A18 2.22950 -0.00052 0.00000 -0.00413 -0.00462 2.22488 A19 2.01956 -0.00011 0.00000 0.00250 0.00250 2.02206 A20 2.01422 -0.00118 0.00000 -0.01023 -0.01022 2.00399 A21 2.24940 0.00129 0.00000 0.00773 0.00773 2.25713 D1 0.02031 -0.00008 0.00001 0.02974 0.02966 0.04997 D2 -3.14095 0.00010 0.00004 0.07614 0.07602 -3.06493 D3 2.10391 0.00081 0.00000 0.06156 0.06156 2.16547 D4 -1.05734 0.00099 0.00003 0.10796 0.10792 -0.94943 D5 -2.14298 0.00069 0.00000 0.06206 0.06196 -2.08102 D6 0.97895 0.00087 0.00003 0.10847 0.10832 1.08727 D7 -0.02779 0.00035 -0.00001 -0.02139 -0.02153 -0.04932 D8 3.10736 0.00046 -0.00001 0.02140 0.02133 3.12869 D9 -2.09642 -0.00038 0.00000 -0.04721 -0.04740 -2.14381 D10 1.03873 -0.00026 -0.00001 -0.00442 -0.00453 1.03420 D11 2.11199 -0.00035 0.00000 -0.05021 -0.05019 2.06180 D12 -1.03605 -0.00024 -0.00001 -0.00742 -0.00732 -1.04337 D13 0.11967 0.00020 0.00000 0.05829 0.05813 0.17780 D14 -3.01982 -0.00043 -0.00001 0.05574 0.05557 -2.96425 D15 2.11203 0.00074 -0.00001 0.08109 0.08123 2.19327 D16 -1.02745 0.00012 -0.00001 0.07854 0.07868 -0.94878 D17 -1.99818 0.00046 -0.00001 0.06889 0.06888 -1.92929 D18 1.14552 -0.00016 -0.00001 0.06634 0.06633 1.21185 D19 -0.00649 -0.00023 -0.00001 -0.02806 -0.02814 -0.03462 D20 -3.13878 -0.00011 0.00000 -0.04218 -0.04220 3.10221 D21 -3.12962 -0.00038 -0.00004 -0.07152 -0.07179 3.08177 D22 0.02127 -0.00027 -0.00003 -0.08564 -0.08585 -0.06459 D23 -0.01219 0.00048 0.00001 0.01440 0.01441 0.00222 D24 -3.09659 -0.00054 0.00002 -0.04015 -0.04013 -3.13672 D25 3.12017 0.00038 0.00000 0.02847 0.02837 -3.13465 D26 0.03577 -0.00064 0.00000 -0.02608 -0.02618 0.00959 D27 0.02491 -0.00050 0.00000 0.00619 0.00616 0.03107 D28 -3.10992 -0.00061 0.00001 -0.03866 -0.03866 3.13460 D29 3.09886 0.00071 -0.00001 0.07074 0.07067 -3.11365 D30 -0.03598 0.00059 0.00000 0.02588 0.02586 -0.01012 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.221895 0.001800 NO RMS Displacement 0.046023 0.001200 NO Predicted change in Energy=-4.420184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098212 0.075859 0.058973 2 6 0 0.077241 0.104260 1.549376 3 7 0 1.299518 0.285673 1.956879 4 6 0 2.244063 0.349904 0.870812 5 6 0 1.562711 0.202055 -0.270807 6 1 0 1.957010 0.205758 -1.277213 7 1 0 3.293901 0.493673 1.083864 8 1 0 1.567904 0.377889 2.937416 9 1 0 -0.769188 -0.024332 2.213891 10 7 0 -0.532282 -1.242272 -0.484617 11 8 0 -1.106670 -1.936797 0.338830 12 8 0 -0.379341 -1.426965 -1.669188 13 1 0 -0.514344 0.880036 -0.369503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490821 0.000000 3 N 2.255927 1.301127 0.000000 4 C 2.310597 2.283837 1.440775 0.000000 5 C 1.506465 2.351436 2.244738 1.337682 0.000000 6 H 2.292900 3.396091 3.301217 2.171909 1.080897 7 H 3.381922 3.273415 2.187003 1.080842 2.217474 8 H 3.246021 2.055141 1.020778 2.174587 3.213042 9 H 2.325101 1.083770 2.107535 3.320180 3.415074 10 N 1.559001 2.514318 3.413358 3.475673 2.553584 11 O 2.362381 2.651976 3.653381 4.091383 3.474470 12 O 2.339461 3.593365 4.347420 4.060925 2.894952 13 H 1.097961 2.152649 3.009222 3.070542 2.187134 6 7 8 9 10 6 H 0.000000 7 H 2.728527 0.000000 8 H 4.236051 2.535375 0.000000 9 H 4.435415 4.248998 2.479368 0.000000 10 N 2.986900 4.484787 4.329666 2.970093 0.000000 11 O 4.072870 5.082055 4.389050 2.699494 1.220800 12 O 2.877145 4.976028 5.316960 4.147007 1.208599 13 H 2.717752 4.094420 3.940003 2.748955 2.125504 11 12 13 11 O 0.000000 12 O 2.195694 0.000000 13 H 2.964310 2.651351 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043860 0.117813 0.643859 2 6 0 0.816280 -1.075982 0.403941 3 7 0 1.920191 -0.661641 -0.146178 4 6 0 1.926855 0.760516 -0.376960 5 6 0 0.760482 1.249339 0.058949 6 1 0 0.432687 2.279240 0.045088 7 1 0 2.789899 1.223304 -0.834346 8 1 0 2.703021 -1.270811 -0.387166 9 1 0 0.595822 -2.117275 0.608060 10 7 0 -1.436052 -0.049397 -0.037555 11 8 0 -1.683746 -1.161208 -0.476733 12 8 0 -2.116704 0.949199 -0.052702 13 1 0 -0.265343 0.248761 1.711246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274923 1.7466420 1.3755335 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 367.9062819082 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003749 -0.000964 0.008875 Ang= -1.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973148041 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002403344 -0.004267646 0.000209698 2 6 0.005974147 0.001399139 0.002753067 3 7 -0.003796018 0.000893040 0.000594931 4 6 -0.003465950 0.000757986 0.000865525 5 6 -0.000652277 0.002061465 -0.002338387 6 1 0.000163078 -0.000833311 -0.000542235 7 1 -0.000039113 -0.000151097 0.000073565 8 1 -0.000195980 -0.001752831 0.000015639 9 1 0.000404707 0.001000370 0.000211808 10 7 0.000130536 -0.000807512 0.001123818 11 8 -0.000028748 0.001487493 -0.001671258 12 8 -0.000556905 -0.000410436 -0.000933424 13 1 -0.000340822 0.000623341 -0.000362746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974147 RMS 0.001772953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608472 RMS 0.001115621 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 10 DE= -2.84D-04 DEPred=-4.42D-04 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 6.0000D-01 9.4759D-01 Trust test= 6.42D-01 RLast= 3.16D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00426 0.00656 0.01114 0.01676 Eigenvalues --- 0.02140 0.02373 0.04909 0.05737 0.06438 Eigenvalues --- 0.07648 0.13971 0.15558 0.15941 0.15991 Eigenvalues --- 0.16060 0.21697 0.22568 0.23856 0.25557 Eigenvalues --- 0.27129 0.30060 0.30473 0.32093 0.33351 Eigenvalues --- 0.33498 0.34666 0.43496 0.44676 0.54275 Eigenvalues --- 0.65407 0.94083 0.94658 RFO step: Lambda=-5.54061934D-04 EMin= 1.77301640D-03 Quartic linear search produced a step of -0.22712. Iteration 1 RMS(Cart)= 0.04211429 RMS(Int)= 0.00172241 Iteration 2 RMS(Cart)= 0.00182099 RMS(Int)= 0.00018625 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00018624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81724 0.00273 0.00355 -0.00108 0.00253 2.81977 R2 2.84681 -0.00177 -0.00005 -0.00652 -0.00664 2.84017 R3 2.94608 0.00047 -0.00078 0.00712 0.00634 2.95243 R4 2.07484 0.00079 -0.00032 0.00315 0.00283 2.07767 R5 2.45877 -0.00561 -0.00349 -0.00091 -0.00430 2.45447 R6 2.04803 -0.00030 -0.00027 -0.00004 -0.00031 2.04772 R7 2.72267 -0.00051 0.00114 -0.00327 -0.00212 2.72055 R8 1.92899 -0.00019 -0.00028 0.00022 -0.00006 1.92893 R9 2.52785 0.00072 -0.00049 0.00279 0.00221 2.53006 R10 2.04250 -0.00004 0.00012 -0.00023 -0.00011 2.04238 R11 2.04260 0.00056 0.00051 0.00020 0.00070 2.04330 R12 2.30698 -0.00196 0.00127 -0.00628 -0.00501 2.30197 R13 2.28392 0.00091 -0.00022 0.00156 0.00135 2.28527 A1 1.80383 -0.00038 -0.00058 0.00307 0.00226 1.80609 A2 1.93799 0.00111 -0.00265 0.02181 0.01895 1.95694 A3 1.94802 -0.00013 0.00345 -0.01285 -0.00944 1.93858 A4 1.96888 0.00066 -0.00476 0.02437 0.01934 1.98822 A5 1.97749 -0.00045 0.00482 -0.02614 -0.02126 1.95623 A6 1.83130 -0.00073 -0.00044 -0.00918 -0.00946 1.82184 A7 1.87816 0.00141 0.00122 -0.00108 0.00055 1.87871 A8 2.24171 -0.00019 0.00032 -0.00130 -0.00108 2.24063 A9 2.16299 -0.00122 -0.00150 0.00203 0.00044 2.16343 A10 1.96707 -0.00108 -0.00134 -0.00141 -0.00315 1.96392 A11 2.16570 0.00017 0.00006 0.00282 0.00205 2.16775 A12 2.15040 0.00091 0.00127 -0.00113 -0.00068 2.14972 A13 1.88018 0.00202 0.00211 0.00223 0.00456 1.88474 A14 2.08762 -0.00109 -0.00160 -0.00196 -0.00349 2.08413 A15 2.31538 -0.00093 -0.00093 -0.00022 -0.00108 2.31431 A16 1.89399 -0.00192 -0.00117 -0.00343 -0.00449 1.88950 A17 2.16366 0.00084 0.00026 0.00162 0.00193 2.16559 A18 2.22488 0.00110 0.00105 0.00146 0.00256 2.22744 A19 2.02206 -0.00011 -0.00057 0.00280 0.00217 2.02423 A20 2.00399 0.00070 0.00232 -0.00702 -0.00476 1.99923 A21 2.25713 -0.00060 -0.00175 0.00421 0.00239 2.25952 D1 0.04997 -0.00075 -0.00674 0.00948 0.00278 0.05275 D2 -3.06493 -0.00066 -0.01726 0.02385 0.00664 -3.05829 D3 2.16547 0.00038 -0.01398 0.05136 0.03744 2.20291 D4 -0.94943 0.00047 -0.02451 0.06573 0.04130 -0.90813 D5 -2.08102 0.00009 -0.01407 0.04571 0.03163 -2.04939 D6 1.08727 0.00018 -0.02460 0.06008 0.03549 1.12275 D7 -0.04932 0.00068 0.00489 -0.01060 -0.00568 -0.05500 D8 3.12869 0.00029 -0.00485 -0.00102 -0.00586 3.12283 D9 -2.14381 -0.00077 0.01076 -0.05131 -0.04057 -2.18438 D10 1.03420 -0.00116 0.00103 -0.04174 -0.04074 0.99346 D11 2.06180 0.00003 0.01140 -0.03820 -0.02671 2.03509 D12 -1.04337 -0.00036 0.00166 -0.02863 -0.02689 -1.07026 D13 0.17780 0.00051 -0.01320 0.10796 0.09458 0.27237 D14 -2.96425 -0.00053 -0.01262 0.08814 0.07534 -2.88891 D15 2.19327 0.00117 -0.01845 0.14122 0.12294 2.31621 D16 -0.94878 0.00013 -0.01787 0.12140 0.10370 -0.84507 D17 -1.92929 0.00052 -0.01564 0.11719 0.10155 -1.82774 D18 1.21185 -0.00053 -0.01506 0.09737 0.08232 1.29416 D19 -0.03462 0.00075 0.00639 -0.00516 0.00125 -0.03338 D20 3.10221 0.00096 0.00958 0.05912 0.06875 -3.11223 D21 3.08177 0.00069 0.01630 -0.01879 -0.00243 3.07934 D22 -0.06459 0.00090 0.01950 0.04549 0.06507 0.00049 D23 0.00222 -0.00036 -0.00327 -0.00180 -0.00510 -0.00288 D24 -3.13672 -0.00010 0.00911 -0.01980 -0.01070 3.13576 D25 -3.13465 -0.00057 -0.00644 -0.06544 -0.07180 3.07673 D26 0.00959 -0.00031 0.00595 -0.08344 -0.07740 -0.06781 D27 0.03107 -0.00018 -0.00140 0.00790 0.00654 0.03761 D28 3.13460 0.00022 0.00878 -0.00211 0.00670 3.14131 D29 -3.11365 -0.00049 -0.01605 0.02918 0.01317 -3.10049 D30 -0.01012 -0.00009 -0.00587 0.01917 0.01332 0.00320 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.222633 0.001800 NO RMS Displacement 0.042001 0.001200 NO Predicted change in Energy=-3.368363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105831 0.054304 0.068028 2 6 0 0.090210 0.096039 1.559521 3 7 0 1.308221 0.303014 1.960300 4 6 0 2.243377 0.375443 0.868129 5 6 0 1.562754 0.199517 -0.271311 6 1 0 1.953404 0.194863 -1.279534 7 1 0 3.289495 0.550333 1.075832 8 1 0 1.589286 0.351992 2.940364 9 1 0 -0.751076 -0.045180 2.227728 10 7 0 -0.547770 -1.250020 -0.490990 11 8 0 -1.224483 -1.887460 0.296168 12 8 0 -0.320014 -1.465363 -1.658974 13 1 0 -0.500502 0.867262 -0.356550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492159 0.000000 3 N 2.255724 1.298850 0.000000 4 C 2.304864 2.278644 1.439653 0.000000 5 C 1.502952 2.351816 2.248463 1.338850 0.000000 6 H 2.291115 3.397277 3.305221 2.174661 1.081269 7 H 3.376008 3.267378 2.183780 1.080782 2.217994 8 H 3.246470 2.054134 1.020745 2.173141 3.215401 9 H 2.325616 1.083608 2.105578 3.315446 3.414511 10 N 1.562356 2.534461 3.444625 3.504260 2.569773 11 O 2.364789 2.694206 3.739264 4.180182 3.527916 12 O 2.339502 3.600691 4.344819 4.042993 2.870932 13 H 1.099458 2.148268 2.992933 3.044765 2.170294 6 7 8 9 10 6 H 0.000000 7 H 2.731163 0.000000 8 H 4.238491 2.531111 0.000000 9 H 4.435394 4.243549 2.478485 0.000000 10 N 2.994221 4.518939 4.348292 2.980671 0.000000 11 O 4.113133 5.189094 4.463654 2.710910 1.218149 12 O 2.840555 4.956889 5.301143 4.160431 1.209311 13 H 2.706598 4.064017 3.937303 2.752060 2.122073 11 12 13 11 O 0.000000 12 O 2.195179 0.000000 13 H 2.922102 2.677690 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038693 0.095461 0.618127 2 6 0 0.818766 -1.096550 0.352777 3 7 0 1.933537 -0.672861 -0.161796 4 6 0 1.950759 0.755569 -0.340379 5 6 0 0.777436 1.239677 0.085617 6 1 0 0.453516 2.271238 0.095700 7 1 0 2.829297 1.227874 -0.756538 8 1 0 2.694779 -1.282554 -0.462970 9 1 0 0.585638 -2.142379 0.514329 10 7 0 -1.449582 -0.036401 -0.039871 11 8 0 -1.766651 -1.155160 -0.402822 12 8 0 -2.077519 0.995725 -0.093198 13 1 0 -0.247164 0.201188 1.692450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523692 1.7308378 1.3518080 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 367.2384029156 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004042 -0.001533 0.006857 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973515953 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001351077 -0.001425461 0.000177467 2 6 0.002273664 -0.000202888 0.000684508 3 7 -0.000765767 -0.002039680 0.000026604 4 6 -0.001777263 0.000819775 0.000361672 5 6 0.000154213 0.001120840 -0.000681562 6 1 0.000148336 -0.000425440 -0.000139378 7 1 0.000148536 -0.000393946 -0.000107700 8 1 -0.000639845 0.001014066 -0.000037653 9 1 0.000179007 0.000415195 0.000170459 10 7 0.000158841 0.000685099 0.000559159 11 8 -0.000026094 0.000988675 -0.000536097 12 8 -0.000155277 -0.000520090 -0.000398019 13 1 -0.001049429 -0.000036147 -0.000079458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273664 RMS 0.000812408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256595 RMS 0.000505842 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 10 11 DE= -3.68D-04 DEPred=-3.37D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 1.0091D+00 9.0067D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 9.01D-01 ITU= 1 1 0 -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00424 0.00769 0.01624 0.01766 Eigenvalues --- 0.02165 0.02348 0.04388 0.05755 0.06621 Eigenvalues --- 0.07618 0.14307 0.15587 0.15937 0.15990 Eigenvalues --- 0.16093 0.21839 0.22550 0.23807 0.25790 Eigenvalues --- 0.27471 0.30195 0.30601 0.32028 0.33353 Eigenvalues --- 0.33493 0.34666 0.43555 0.44691 0.54145 Eigenvalues --- 0.67770 0.93199 0.94579 RFO step: Lambda=-3.72307878D-04 EMin= 9.43606796D-04 Quartic linear search produced a step of 0.20098. Iteration 1 RMS(Cart)= 0.07008710 RMS(Int)= 0.00507935 Iteration 2 RMS(Cart)= 0.00544232 RMS(Int)= 0.00016797 Iteration 3 RMS(Cart)= 0.00002464 RMS(Int)= 0.00016666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81977 0.00062 0.00051 -0.00295 -0.00231 2.81746 R2 2.84017 -0.00033 -0.00133 -0.00263 -0.00387 2.83630 R3 2.95243 -0.00082 0.00127 0.00044 0.00172 2.95414 R4 2.07767 0.00058 0.00057 0.00367 0.00424 2.08191 R5 2.45447 -0.00226 -0.00086 0.00526 0.00436 2.45883 R6 2.04772 -0.00009 -0.00006 0.00027 0.00020 2.04793 R7 2.72055 -0.00036 -0.00043 -0.00351 -0.00408 2.71647 R8 1.92893 -0.00016 -0.00001 0.00023 0.00022 1.92915 R9 2.53006 -0.00002 0.00044 0.00229 0.00266 2.53273 R10 2.04238 0.00006 -0.00002 -0.00004 -0.00006 2.04232 R11 2.04330 0.00018 0.00014 -0.00002 0.00012 2.04343 R12 2.30197 -0.00085 -0.00101 -0.00521 -0.00622 2.29575 R13 2.28527 0.00045 0.00027 0.00158 0.00185 2.28711 A1 1.80609 -0.00023 0.00045 0.00281 0.00285 1.80894 A2 1.95694 0.00000 0.00381 0.01351 0.01672 1.97366 A3 1.93858 0.00008 -0.00190 -0.01301 -0.01495 1.92363 A4 1.98822 0.00073 0.00389 0.02456 0.02802 2.01624 A5 1.95623 0.00014 -0.00427 -0.01443 -0.01866 1.93757 A6 1.82184 -0.00068 -0.00190 -0.01374 -0.01528 1.80656 A7 1.87871 0.00058 0.00011 -0.00190 -0.00160 1.87710 A8 2.24063 0.00001 -0.00022 0.00123 0.00078 2.24141 A9 2.16343 -0.00059 0.00009 0.00138 0.00123 2.16466 A10 1.96392 -0.00032 -0.00063 -0.00122 -0.00196 1.96196 A11 2.16775 -0.00028 0.00041 -0.00067 -0.00043 2.16733 A12 2.14972 0.00064 -0.00014 0.00305 0.00275 2.15247 A13 1.88474 0.00073 0.00092 0.00178 0.00263 1.88737 A14 2.08413 -0.00021 -0.00070 0.00053 -0.00023 2.08390 A15 2.31431 -0.00051 -0.00022 -0.00237 -0.00264 2.31166 A16 1.88950 -0.00075 -0.00090 -0.00259 -0.00330 1.88621 A17 2.16559 0.00041 0.00039 0.00213 0.00240 2.16799 A18 2.22744 0.00034 0.00052 0.00011 0.00050 2.22795 A19 2.02423 -0.00081 0.00044 -0.00120 -0.00089 2.02334 A20 1.99923 0.00097 -0.00096 -0.00166 -0.00273 1.99650 A21 2.25952 -0.00017 0.00048 0.00244 0.00280 2.26232 D1 0.05275 -0.00008 0.00056 0.01731 0.01790 0.07065 D2 -3.05829 -0.00036 0.00133 -0.00871 -0.00733 -3.06562 D3 2.20291 0.00065 0.00752 0.05636 0.06392 2.26683 D4 -0.90813 0.00037 0.00830 0.03034 0.03869 -0.86944 D5 -2.04939 -0.00016 0.00636 0.03931 0.04558 -2.00381 D6 1.12275 -0.00043 0.00713 0.01330 0.02035 1.14310 D7 -0.05500 0.00005 -0.00114 -0.01598 -0.01713 -0.07214 D8 3.12283 -0.00009 -0.00118 -0.00627 -0.00745 3.11539 D9 -2.18438 -0.00020 -0.00815 -0.04822 -0.05652 -2.24090 D10 0.99346 -0.00033 -0.00819 -0.03851 -0.04683 0.94662 D11 2.03509 0.00008 -0.00537 -0.03714 -0.04240 1.99270 D12 -1.07026 -0.00005 -0.00540 -0.02743 -0.03271 -1.10297 D13 0.27237 0.00030 0.01901 0.15498 0.17365 0.44603 D14 -2.88891 -0.00015 0.01514 0.13458 0.14938 -2.73953 D15 2.31621 0.00049 0.02471 0.18494 0.20999 2.52620 D16 -0.84507 0.00005 0.02084 0.16453 0.18572 -0.65936 D17 -1.82774 0.00063 0.02041 0.17197 0.19237 -1.63537 D18 1.29416 0.00018 0.01654 0.15156 0.16810 1.46227 D19 -0.03338 0.00015 0.00025 -0.01283 -0.01258 -0.04595 D20 -3.11223 -0.00048 0.01382 -0.03320 -0.01937 -3.13160 D21 3.07934 0.00042 -0.00049 0.01176 0.01127 3.09061 D22 0.00049 -0.00021 0.01308 -0.00861 0.00448 0.00496 D23 -0.00288 -0.00015 -0.00103 0.00241 0.00139 -0.00149 D24 3.13576 0.00001 -0.00215 -0.01465 -0.01683 3.11894 D25 3.07673 0.00044 -0.01443 0.02239 0.00799 3.08472 D26 -0.06781 0.00060 -0.01556 0.00532 -0.01023 -0.07805 D27 0.03761 0.00008 0.00132 0.00911 0.01042 0.04804 D28 3.14131 0.00022 0.00135 -0.00100 0.00035 -3.14153 D29 -3.10049 -0.00012 0.00265 0.02930 0.03193 -3.06856 D30 0.00320 0.00002 0.00268 0.01919 0.02186 0.02506 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.348094 0.001800 NO RMS Displacement 0.070472 0.001200 NO Predicted change in Energy=-2.399078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115863 0.021173 0.083121 2 6 0 0.111855 0.055329 1.573660 3 7 0 1.327852 0.304840 1.963669 4 6 0 2.247985 0.398677 0.863242 5 6 0 1.564076 0.194151 -0.271102 6 1 0 1.946800 0.194907 -1.282441 7 1 0 3.286834 0.624162 1.058094 8 1 0 1.613460 0.375616 2.941204 9 1 0 -0.721983 -0.098274 2.248612 10 7 0 -0.573134 -1.253998 -0.502558 11 8 0 -1.408686 -1.779152 0.205923 12 8 0 -0.221579 -1.541396 -1.624435 13 1 0 -0.490611 0.848708 -0.318276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490936 0.000000 3 N 2.255182 1.301158 0.000000 4 C 2.301530 2.277198 1.437494 0.000000 5 C 1.500905 2.351886 2.249946 1.340261 0.000000 6 H 2.290693 3.397620 3.306420 2.176279 1.081334 7 H 3.371828 3.266477 2.181661 1.080749 2.218009 8 H 3.246084 2.056107 1.020860 2.172804 3.217807 9 H 2.324996 1.083716 2.108440 3.314652 3.414753 10 N 1.563265 2.548378 3.482241 3.543368 2.591983 11 O 2.362308 2.747375 3.862815 4.306535 3.599832 12 O 2.339068 3.590059 4.322479 4.006391 2.834114 13 H 1.101701 2.138185 2.968143 3.016358 2.156944 6 7 8 9 10 6 H 0.000000 7 H 2.730944 0.000000 8 H 4.240630 2.531415 0.000000 9 H 4.435842 4.243803 2.481643 0.000000 10 N 3.009586 4.567545 4.392759 2.987774 0.000000 11 O 4.167904 5.343222 4.610656 2.733037 1.214857 12 O 2.798853 4.918797 5.280849 4.163352 1.210288 13 H 2.701489 4.026649 3.908342 2.745764 2.112378 11 12 13 11 O 0.000000 12 O 2.194529 0.000000 13 H 2.832542 2.736974 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034559 0.056511 0.581484 2 6 0 0.805676 -1.129793 0.250460 3 7 0 1.945990 -0.690528 -0.196466 4 6 0 1.987287 0.744136 -0.276624 5 6 0 0.806289 1.219603 0.142270 6 1 0 0.497236 2.253565 0.210777 7 1 0 2.891227 1.230811 -0.614351 8 1 0 2.710605 -1.291835 -0.506219 9 1 0 0.554519 -2.179937 0.342968 10 7 0 -1.466264 -0.013197 -0.042344 11 8 0 -1.891249 -1.127547 -0.273624 12 8 0 -2.005260 1.061928 -0.177932 13 1 0 -0.227762 0.095677 1.665404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6019482 1.7098537 1.3236564 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.4840992858 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.008156 -0.001067 0.011634 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973761904 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318778 -0.000932570 0.000198546 2 6 0.002852204 0.001126032 0.000702170 3 7 -0.002606769 -0.002484837 -0.000714036 4 6 -0.001493895 0.001704152 -0.000539418 5 6 0.000300404 0.000707216 0.000412625 6 1 0.000149288 -0.000280239 0.000071445 7 1 0.000375708 -0.001126609 -0.000032348 8 1 -0.000556179 0.000697608 -0.000273155 9 1 0.000163489 -0.000148056 0.000090327 10 7 0.001472637 0.001958444 -0.001599445 11 8 -0.000601887 0.000269545 0.001322501 12 8 -0.000246964 -0.001081220 -0.000125849 13 1 -0.001126814 -0.000409468 0.000486635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852204 RMS 0.001113121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003625942 RMS 0.000727128 Search for a local minimum. Step number 12 out of a maximum of 74 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 11 12 DE= -2.46D-04 DEPred=-2.40D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 1.5147D+00 1.4013D+00 Trust test= 1.03D+00 RLast= 4.67D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00084 0.00529 0.00776 0.01426 0.01781 Eigenvalues --- 0.02143 0.02568 0.04112 0.05919 0.06488 Eigenvalues --- 0.07757 0.14452 0.15546 0.15868 0.15985 Eigenvalues --- 0.16090 0.21901 0.22600 0.24938 0.25507 Eigenvalues --- 0.27736 0.30179 0.30524 0.31983 0.33363 Eigenvalues --- 0.33481 0.34666 0.43592 0.44704 0.54252 Eigenvalues --- 0.66455 0.93410 0.94860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.86729312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19502 -0.19502 Iteration 1 RMS(Cart)= 0.06051508 RMS(Int)= 0.00426787 Iteration 2 RMS(Cart)= 0.00443436 RMS(Int)= 0.00016235 Iteration 3 RMS(Cart)= 0.00001704 RMS(Int)= 0.00016169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81746 -0.00029 -0.00045 -0.00273 -0.00312 2.81434 R2 2.83630 -0.00047 -0.00075 -0.00195 -0.00269 2.83361 R3 2.95414 -0.00106 0.00034 -0.00373 -0.00340 2.95075 R4 2.08191 0.00014 0.00083 0.00225 0.00308 2.08499 R5 2.45883 -0.00363 0.00085 -0.00257 -0.00169 2.45714 R6 2.04793 -0.00005 0.00004 0.00025 0.00029 2.04822 R7 2.71647 0.00002 -0.00080 -0.00232 -0.00316 2.71331 R8 1.92915 -0.00037 0.00004 -0.00056 -0.00051 1.92863 R9 2.53273 -0.00092 0.00052 -0.00030 0.00016 2.53289 R10 2.04232 0.00012 -0.00001 0.00039 0.00038 2.04270 R11 2.04343 -0.00001 0.00002 -0.00021 -0.00018 2.04324 R12 2.29575 0.00107 -0.00121 -0.00149 -0.00270 2.29305 R13 2.28711 0.00030 0.00036 0.00124 0.00160 2.28871 A1 1.80894 -0.00001 0.00056 0.00315 0.00342 1.81236 A2 1.97366 -0.00066 0.00326 0.00201 0.00482 1.97848 A3 1.92363 -0.00010 -0.00291 -0.01535 -0.01827 1.90536 A4 2.01624 0.00071 0.00546 0.01913 0.02443 2.04067 A5 1.93757 0.00042 -0.00364 -0.00017 -0.00377 1.93380 A6 1.80656 -0.00036 -0.00298 -0.01022 -0.01311 1.79345 A7 1.87710 0.00034 -0.00031 0.00011 -0.00052 1.87659 A8 2.24141 -0.00001 0.00015 -0.00021 -0.00063 2.24078 A9 2.16466 -0.00032 0.00024 -0.00018 -0.00052 2.16414 A10 1.96196 0.00023 -0.00038 0.00068 0.00002 1.96197 A11 2.16733 -0.00044 -0.00008 -0.00134 -0.00181 2.16552 A12 2.15247 0.00023 0.00054 0.00305 0.00320 2.15567 A13 1.88737 0.00019 0.00051 0.00149 0.00194 1.88931 A14 2.08390 0.00005 -0.00005 0.00177 0.00169 2.08559 A15 2.31166 -0.00023 -0.00052 -0.00289 -0.00343 2.30823 A16 1.88621 -0.00073 -0.00064 -0.00226 -0.00297 1.88323 A17 2.16799 0.00049 0.00047 0.00326 0.00363 2.17162 A18 2.22795 0.00025 0.00010 0.00013 0.00013 2.22807 A19 2.02334 -0.00232 -0.00017 -0.01110 -0.01134 2.01200 A20 1.99650 0.00230 -0.00053 0.00911 0.00851 2.00501 A21 2.26232 0.00002 0.00055 0.00144 0.00192 2.26424 D1 0.07065 -0.00015 0.00349 -0.04320 -0.03973 0.03092 D2 -3.06562 0.00002 -0.00143 0.01738 0.01596 -3.04966 D3 2.26683 0.00032 0.01247 -0.01595 -0.00355 2.26328 D4 -0.86944 0.00050 0.00754 0.04463 0.05214 -0.81730 D5 -2.00381 -0.00059 0.00889 -0.03738 -0.02855 -2.03236 D6 1.14310 -0.00042 0.00397 0.02320 0.02713 1.17024 D7 -0.07214 0.00007 -0.00334 0.02805 0.02472 -0.04742 D8 3.11539 -0.00026 -0.00145 0.00331 0.00189 3.11728 D9 -2.24090 0.00047 -0.01102 0.01132 0.00017 -2.24073 D10 0.94662 0.00015 -0.00913 -0.01342 -0.02266 0.92396 D11 1.99270 0.00015 -0.00827 0.01172 0.00343 1.99612 D12 -1.10297 -0.00018 -0.00638 -0.01302 -0.01940 -1.12237 D13 0.44603 -0.00020 0.03387 0.12570 0.15943 0.60546 D14 -2.73953 0.00003 0.02913 0.11424 0.14324 -2.59628 D15 2.52620 -0.00020 0.04095 0.14593 0.18706 2.71326 D16 -0.65936 0.00004 0.03622 0.13447 0.17087 -0.48848 D17 -1.63537 0.00048 0.03752 0.14949 0.18696 -1.44841 D18 1.46227 0.00072 0.03278 0.13803 0.17077 1.63303 D19 -0.04595 0.00024 -0.00245 0.04364 0.04115 -0.00481 D20 -3.13160 -0.00013 -0.00378 -0.00299 -0.00670 -3.13830 D21 3.09061 0.00008 0.00220 -0.01363 -0.01150 3.07911 D22 0.00496 -0.00030 0.00087 -0.06025 -0.05934 -0.05438 D23 -0.00149 -0.00023 0.00027 -0.02585 -0.02557 -0.02706 D24 3.11894 0.00036 -0.00328 -0.01066 -0.01394 3.10499 D25 3.08472 0.00012 0.00156 0.02016 0.02177 3.10649 D26 -0.07805 0.00071 -0.00200 0.03534 0.03340 -0.04465 D27 0.04804 0.00010 0.00203 -0.00436 -0.00232 0.04571 D28 -3.14153 0.00045 0.00007 0.02158 0.02158 -3.11995 D29 -3.06856 -0.00061 0.00623 -0.02238 -0.01609 -3.08465 D30 0.02506 -0.00026 0.00426 0.00356 0.00781 0.03287 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.229731 0.001800 NO RMS Displacement 0.060462 0.001200 NO Predicted change in Energy=-1.739262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120804 0.009552 0.087513 2 6 0 0.121556 0.048945 1.576277 3 7 0 1.341028 0.284655 1.961000 4 6 0 2.247911 0.416764 0.855699 5 6 0 1.559796 0.220298 -0.277627 6 1 0 1.938390 0.229616 -1.290372 7 1 0 3.286782 0.648271 1.044389 8 1 0 1.627975 0.360647 2.937467 9 1 0 -0.702541 -0.138287 2.254938 10 7 0 -0.578863 -1.257698 -0.497913 11 8 0 -1.530254 -1.663898 0.136332 12 8 0 -0.128428 -1.646966 -1.552626 13 1 0 -0.505423 0.832844 -0.296366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489286 0.000000 3 N 2.252684 1.300263 0.000000 4 C 2.297937 2.275062 1.435820 0.000000 5 C 1.499479 2.352628 2.250211 1.340346 0.000000 6 H 2.291421 3.398707 3.306250 2.176339 1.081237 7 H 3.368529 3.265081 2.181364 1.080950 2.216611 8 H 3.243003 2.054092 1.020588 2.172838 3.218877 9 H 2.323250 1.083869 2.107476 3.312268 3.414768 10 N 1.561468 2.549543 3.480099 3.553413 2.608997 11 O 2.351342 2.781321 3.920527 4.372776 3.642797 12 O 2.344403 3.567722 4.270366 3.963079 2.821773 13 H 1.103328 2.124710 2.967422 3.013507 2.154227 6 7 8 9 10 6 H 0.000000 7 H 2.728469 0.000000 8 H 4.241244 2.533399 0.000000 9 H 4.436113 4.242500 2.479130 0.000000 10 N 3.029300 4.577623 4.392154 2.974318 0.000000 11 O 4.201473 5.419827 4.681832 2.738812 1.213429 12 O 2.803939 4.865826 5.222681 4.135610 1.211132 13 H 2.706317 4.026476 3.902823 2.736988 2.101519 11 12 13 11 O 0.000000 12 O 2.194991 0.000000 13 H 2.733354 2.805311 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034292 0.030307 0.568492 2 6 0 0.790298 -1.149881 0.187469 3 7 0 1.931492 -0.705455 -0.249390 4 6 0 2.006687 0.728168 -0.223914 5 6 0 0.835383 1.202041 0.223321 6 1 0 0.545515 2.236186 0.348192 7 1 0 2.919599 1.218770 -0.531087 8 1 0 2.688923 -1.303607 -0.581224 9 1 0 0.511512 -2.197235 0.197492 10 7 0 -1.468643 0.008480 -0.048226 11 8 0 -1.968897 -1.091591 -0.157770 12 8 0 -1.938493 1.099548 -0.284130 13 1 0 -0.234830 -0.002753 1.652939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091038 1.7043752 1.3195365 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.4055031634 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.006139 -0.000020 0.009735 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973742805 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399691 0.005609055 -0.000911817 2 6 0.002946340 -0.006525410 0.000555165 3 7 -0.002383037 0.002602514 0.000113718 4 6 -0.000036672 0.000588432 -0.000798588 5 6 0.000004187 -0.002301116 0.001106619 6 1 0.000054436 0.000331205 0.000087230 7 1 0.000176289 -0.000812333 0.000138676 8 1 -0.000057382 0.000133532 -0.000220909 9 1 -0.000265408 0.001081236 -0.000094680 10 7 0.001922455 0.001352786 -0.003127529 11 8 -0.001112249 -0.000743404 0.002099011 12 8 -0.000391388 -0.000643360 0.001188436 13 1 -0.000457880 -0.000673138 -0.000135332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525410 RMS 0.001827883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217170 RMS 0.000734341 Search for a local minimum. Step number 13 out of a maximum of 74 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 12 13 DE= 1.91D-05 DEPred=-1.74D-04 R=-1.10D-01 Trust test=-1.10D-01 RLast= 4.38D-01 DXMaxT set to 7.01D-01 ITU= -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00097 0.00724 0.01064 0.01380 0.01908 Eigenvalues --- 0.02173 0.02441 0.05170 0.05619 0.06456 Eigenvalues --- 0.07897 0.14092 0.15575 0.15910 0.16001 Eigenvalues --- 0.16078 0.21675 0.22580 0.23609 0.25000 Eigenvalues --- 0.26873 0.30249 0.30444 0.31992 0.33351 Eigenvalues --- 0.33482 0.34666 0.43509 0.44666 0.54240 Eigenvalues --- 0.62759 0.93814 0.94684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.14894783D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45980 0.56879 -0.02859 Iteration 1 RMS(Cart)= 0.01117810 RMS(Int)= 0.00027008 Iteration 2 RMS(Cart)= 0.00026845 RMS(Int)= 0.00019404 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81434 -0.00006 0.00162 -0.00207 -0.00035 2.81399 R2 2.83361 -0.00059 0.00135 -0.00177 -0.00045 2.83315 R3 2.95075 -0.00022 0.00188 -0.00547 -0.00358 2.94716 R4 2.08499 -0.00019 -0.00154 0.00114 -0.00040 2.08459 R5 2.45714 -0.00169 0.00104 -0.00718 -0.00605 2.45109 R6 2.04822 -0.00004 -0.00015 0.00006 -0.00010 2.04812 R7 2.71331 0.00043 0.00159 0.00001 0.00156 2.71487 R8 1.92863 -0.00022 0.00028 -0.00110 -0.00082 1.92782 R9 2.53289 -0.00035 -0.00001 -0.00134 -0.00147 2.53142 R10 2.04270 0.00002 -0.00021 0.00046 0.00026 2.04296 R11 2.04324 -0.00006 0.00010 -0.00023 -0.00012 2.04312 R12 2.29305 0.00222 0.00128 0.00160 0.00288 2.29593 R13 2.28871 -0.00097 -0.00081 0.00042 -0.00039 2.28832 A1 1.81236 -0.00001 -0.00177 0.00039 -0.00128 1.81108 A2 1.97848 -0.00150 -0.00212 -0.01283 -0.01484 1.96364 A3 1.90536 0.00075 0.00944 -0.00602 0.00332 1.90868 A4 2.04067 0.00029 -0.01240 0.01186 -0.00064 2.04003 A5 1.93380 0.00067 0.00150 0.01535 0.01683 1.95063 A6 1.79345 -0.00009 0.00665 -0.00899 -0.00235 1.79111 A7 1.87659 0.00023 0.00023 0.00137 0.00095 1.87754 A8 2.24078 -0.00015 0.00036 0.00098 0.00041 2.24119 A9 2.16414 0.00000 0.00031 0.00067 0.00005 2.16419 A10 1.96197 -0.00004 -0.00007 -0.00101 -0.00091 1.96106 A11 2.16552 0.00005 0.00097 -0.00198 -0.00094 2.16457 A12 2.15567 -0.00001 -0.00165 0.00301 0.00143 2.15709 A13 1.88931 -0.00006 -0.00097 0.00147 0.00031 1.88962 A14 2.08559 -0.00007 -0.00092 0.00079 -0.00012 2.08547 A15 2.30823 0.00013 0.00178 -0.00198 -0.00019 2.30804 A16 1.88323 -0.00017 0.00151 -0.00263 -0.00119 1.88204 A17 2.17162 0.00022 -0.00189 0.00338 0.00159 2.17321 A18 2.22807 -0.00006 -0.00005 -0.00035 -0.00030 2.22777 A19 2.01200 -0.00160 0.00610 -0.01716 -0.01105 2.00095 A20 2.00501 0.00167 -0.00468 0.01678 0.01211 2.01713 A21 2.26424 0.00000 -0.00096 0.00027 -0.00068 2.26356 D1 0.03092 0.00158 0.02197 0.02179 0.04382 0.07474 D2 -3.04966 0.00016 -0.00883 -0.03295 -0.04178 -3.09144 D3 2.26328 0.00096 0.00375 0.02880 0.03265 2.29593 D4 -0.81730 -0.00046 -0.02706 -0.02594 -0.05295 -0.87025 D5 -2.03236 0.00046 0.01673 0.00664 0.02341 -2.00895 D6 1.17024 -0.00096 -0.01408 -0.04810 -0.06219 1.10805 D7 -0.04742 -0.00117 -0.01384 -0.01197 -0.02579 -0.07321 D8 3.11728 -0.00087 -0.00123 -0.02935 -0.03060 3.08668 D9 -2.24073 0.00061 -0.00171 -0.00346 -0.00507 -2.24580 D10 0.92396 0.00091 0.01090 -0.02084 -0.00987 0.91409 D11 1.99612 0.00002 -0.00306 -0.01156 -0.01456 1.98157 D12 -1.12237 0.00032 0.00955 -0.02895 -0.01936 -1.14173 D13 0.60546 -0.00022 -0.08116 0.09483 0.01366 0.61912 D14 -2.59628 0.00088 -0.07311 0.09304 0.01992 -2.57636 D15 2.71326 -0.00128 -0.09505 0.09404 -0.00100 2.71225 D16 -0.48848 -0.00018 -0.08699 0.09225 0.00525 -0.48323 D17 -1.44841 -0.00033 -0.09549 0.11365 0.01817 -1.43025 D18 1.63303 0.00076 -0.08744 0.11185 0.02442 1.65746 D19 -0.00481 -0.00143 -0.02259 -0.02389 -0.04645 -0.05126 D20 -3.13830 -0.00069 0.00306 -0.02601 -0.02300 3.12189 D21 3.07911 -0.00010 0.00654 0.02787 0.03446 3.11357 D22 -0.05438 0.00065 0.03219 0.02576 0.05792 0.00353 D23 -0.02706 0.00068 0.01385 0.01640 0.03023 0.00318 D24 3.10499 0.00098 0.00705 0.04276 0.04982 -3.12838 D25 3.10649 -0.00006 -0.01153 0.01847 0.00688 3.11337 D26 -0.04465 0.00024 -0.01833 0.04484 0.02647 -0.01818 D27 0.04571 0.00040 0.00155 -0.00110 0.00047 0.04619 D28 -3.11995 0.00009 -0.01165 0.01708 0.00551 -3.11444 D29 -3.08465 0.00004 0.00961 -0.03213 -0.02256 -3.10721 D30 0.03287 -0.00027 -0.00359 -0.01395 -0.01753 0.01534 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.055227 0.001800 NO RMS Displacement 0.011199 0.001200 NO Predicted change in Energy=-2.759467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122633 0.012452 0.085164 2 6 0 0.129192 0.019720 1.574232 3 7 0 1.337392 0.292462 1.959240 4 6 0 2.246762 0.422549 0.854668 5 6 0 1.561701 0.222669 -0.278991 6 1 0 1.943625 0.225168 -1.290455 7 1 0 3.288888 0.637476 1.045790 8 1 0 1.619897 0.376763 2.935868 9 1 0 -0.700788 -0.142574 2.252065 10 7 0 -0.576151 -1.251852 -0.502628 11 8 0 -1.526899 -1.650283 0.140366 12 8 0 -0.131276 -1.653300 -1.554895 13 1 0 -0.516243 0.833492 -0.281711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489101 0.000000 3 N 2.250823 1.297061 0.000000 4 C 2.296137 2.272476 1.436647 0.000000 5 C 1.499239 2.351108 2.250525 1.339569 0.000000 6 H 2.292070 3.397176 3.306443 2.175410 1.081171 7 H 3.367288 3.262599 2.182147 1.081086 2.215916 8 H 3.240530 2.050301 1.020156 2.174039 3.219076 9 H 2.323255 1.083819 2.104561 3.310609 3.414455 10 N 1.559571 2.535301 3.479561 3.551719 2.606652 11 O 2.342796 2.754545 3.909824 4.364331 3.636380 12 O 2.351380 3.557847 4.276928 3.971172 2.830788 13 H 1.103116 2.126813 2.958130 3.015697 2.165863 6 7 8 9 10 6 H 0.000000 7 H 2.727228 0.000000 8 H 4.241413 2.534935 0.000000 9 H 4.435944 4.240412 2.474445 0.000000 10 N 3.025149 4.572273 4.392979 2.972266 0.000000 11 O 4.196320 5.407905 4.671838 2.723035 1.214953 12 O 2.811366 4.869162 5.230173 4.135163 1.210925 13 H 2.727375 4.034812 3.889024 2.721540 2.097869 11 12 13 11 O 0.000000 12 O 2.195833 0.000000 13 H 2.714537 2.820164 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033521 0.032341 0.570266 2 6 0 0.779709 -1.145739 0.160138 3 7 0 1.932454 -0.705798 -0.239858 4 6 0 2.007499 0.728723 -0.218108 5 6 0 0.835694 1.203830 0.224150 6 1 0 0.544339 2.238460 0.340699 7 1 0 2.915121 1.219095 -0.541379 8 1 0 2.691928 -1.305911 -0.562009 9 1 0 0.510218 -2.194950 0.194712 10 7 0 -1.466730 0.011608 -0.044345 11 8 0 -1.956895 -1.095084 -0.149621 12 8 0 -1.945981 1.096248 -0.289726 13 1 0 -0.234946 -0.021597 1.653495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183777 1.7082458 1.3213060 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.6527422563 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.63D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000057 -0.000513 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973944785 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023811 0.000506956 -0.001304755 2 6 -0.001786337 0.001735571 0.000387260 3 7 0.001215316 -0.000631504 0.000609055 4 6 0.000941801 0.000475997 -0.000303326 5 6 -0.000703310 -0.000927998 0.000399433 6 1 0.000028585 0.000382219 -0.000021942 7 1 -0.000082233 -0.000059885 0.000116404 8 1 0.000290397 0.000081277 0.000096130 9 1 0.000031916 -0.000750128 -0.000202566 10 7 0.000958719 0.000348384 -0.002203303 11 8 -0.001075460 -0.001138734 0.000839872 12 8 -0.000204211 0.000099333 0.001316833 13 1 0.000361007 -0.000121489 0.000270906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203303 RMS 0.000804074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681376 RMS 0.000434593 Search for a local minimum. Step number 14 out of a maximum of 74 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 12 13 14 DE= -2.02D-04 DEPred=-2.76D-04 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1784D+00 5.0985D-01 Trust test= 7.32D-01 RLast= 1.70D-01 DXMaxT set to 7.01D-01 ITU= 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00676 0.01276 0.01375 0.01935 Eigenvalues --- 0.02082 0.02456 0.05183 0.05485 0.06716 Eigenvalues --- 0.07644 0.14085 0.15578 0.15918 0.15999 Eigenvalues --- 0.16128 0.21868 0.22437 0.23497 0.25032 Eigenvalues --- 0.27148 0.30344 0.30585 0.32026 0.33360 Eigenvalues --- 0.33483 0.34668 0.43417 0.44680 0.54224 Eigenvalues --- 0.64449 0.94225 0.94831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.37513208D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71709 0.17522 -0.24301 0.35070 Iteration 1 RMS(Cart)= 0.02583796 RMS(Int)= 0.00068327 Iteration 2 RMS(Cart)= 0.00074344 RMS(Int)= 0.00007698 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81399 0.00067 0.00125 0.00337 0.00454 2.81853 R2 2.83315 -0.00019 0.00177 -0.00103 0.00072 2.83387 R3 2.94716 0.00072 0.00078 0.00105 0.00183 2.94899 R4 2.08459 -0.00039 -0.00170 -0.00038 -0.00209 2.08250 R5 2.45109 0.00168 0.00036 0.00113 0.00149 2.45257 R6 2.04812 -0.00004 -0.00008 -0.00018 -0.00025 2.04787 R7 2.71487 0.00034 0.00133 0.00026 0.00165 2.71652 R8 1.92782 0.00018 0.00021 0.00018 0.00039 1.92821 R9 2.53142 0.00040 -0.00054 0.00054 0.00005 2.53147 R10 2.04296 -0.00007 -0.00009 -0.00016 -0.00026 2.04270 R11 2.04312 0.00003 0.00001 0.00022 0.00023 2.04335 R12 2.29593 0.00166 0.00166 0.00125 0.00291 2.29884 R13 2.28832 -0.00125 -0.00071 -0.00100 -0.00171 2.28661 A1 1.81108 -0.00003 -0.00100 -0.00102 -0.00189 1.80919 A2 1.96364 0.00006 -0.00218 -0.00262 -0.00449 1.95914 A3 1.90868 -0.00011 0.00627 0.00091 0.00721 1.91589 A4 2.04003 -0.00024 -0.01228 -0.00090 -0.01306 2.02697 A5 1.95063 0.00001 0.00219 0.00238 0.00453 1.95517 A6 1.79111 0.00030 0.00743 0.00143 0.00880 1.79990 A7 1.87754 -0.00021 0.00035 0.00041 0.00081 1.87834 A8 2.24119 -0.00013 -0.00032 -0.00061 -0.00068 2.24051 A9 2.16419 0.00036 -0.00039 0.00026 0.00013 2.16432 A10 1.96106 -0.00015 0.00094 -0.00104 -0.00007 1.96099 A11 2.16457 0.00033 0.00061 0.00083 0.00149 2.16606 A12 2.15709 -0.00018 -0.00171 0.00045 -0.00122 2.15587 A13 1.88962 -0.00018 -0.00122 0.00068 -0.00051 1.88911 A14 2.08547 -0.00004 -0.00007 -0.00074 -0.00085 2.08461 A15 2.30804 0.00022 0.00135 0.00002 0.00132 2.30936 A16 1.88204 0.00058 0.00181 0.00073 0.00250 1.88454 A17 2.17321 -0.00021 -0.00168 0.00014 -0.00155 2.17166 A18 2.22777 -0.00038 -0.00010 -0.00099 -0.00110 2.22667 A19 2.00095 0.00064 0.00466 0.00081 0.00550 2.00645 A20 2.01713 -0.00023 -0.00338 0.00103 -0.00231 2.01481 A21 2.26356 -0.00037 -0.00100 -0.00154 -0.00249 2.26106 D1 0.07474 -0.00024 -0.01440 0.00161 -0.01280 0.06194 D2 -3.09144 0.00030 0.01267 0.00421 0.01684 -3.07460 D3 2.29593 -0.00052 -0.03127 -0.00186 -0.03309 2.26284 D4 -0.87025 0.00002 -0.00420 0.00074 -0.00345 -0.87370 D5 -2.00895 -0.00019 -0.01953 -0.00105 -0.02053 -2.02948 D6 1.10805 0.00036 0.00753 0.00155 0.00911 1.11716 D7 -0.07321 0.00008 0.01064 -0.00384 0.00678 -0.06642 D8 3.08668 0.00017 0.01106 0.00253 0.01356 3.10024 D9 -2.24580 0.00018 0.02124 0.00093 0.02225 -2.22355 D10 0.91409 0.00027 0.02166 0.00730 0.02903 0.94311 D11 1.98157 -0.00006 0.01862 -0.00219 0.01644 1.99800 D12 -1.14173 0.00002 0.01904 0.00417 0.02321 -1.11852 D13 0.61912 -0.00024 -0.08193 0.01641 -0.06543 0.55369 D14 -2.57636 0.00041 -0.07345 0.02164 -0.05172 -2.62809 D15 2.71225 -0.00042 -0.09350 0.01218 -0.08146 2.63079 D16 -0.48323 0.00023 -0.08502 0.01740 -0.06776 -0.55098 D17 -1.43025 -0.00032 -0.09274 0.01573 -0.07696 -1.50721 D18 1.65746 0.00033 -0.08425 0.02095 -0.06325 1.59420 D19 -0.05126 0.00029 0.01312 0.00109 0.01422 -0.03704 D20 3.12189 0.00019 0.01402 -0.00752 0.00648 3.12836 D21 3.11357 -0.00022 -0.01246 -0.00135 -0.01380 3.09977 D22 0.00353 -0.00032 -0.01156 -0.00996 -0.02154 -0.01801 D23 0.00318 -0.00022 -0.00629 -0.00371 -0.01000 -0.00683 D24 -3.12838 -0.00012 -0.00669 0.00014 -0.00655 -3.13492 D25 3.11337 -0.00010 -0.00709 0.00487 -0.00226 3.11112 D26 -0.01818 -0.00001 -0.00750 0.00871 0.00120 -0.01698 D27 0.04619 0.00007 -0.00354 0.00459 0.00107 0.04725 D28 -3.11444 -0.00002 -0.00400 -0.00201 -0.00599 -3.12043 D29 -3.10721 -0.00005 -0.00308 0.00007 -0.00302 -3.11024 D30 0.01534 -0.00014 -0.00355 -0.00654 -0.01008 0.00526 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.104678 0.001800 NO RMS Displacement 0.025882 0.001200 NO Predicted change in Energy=-4.531742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116885 0.026816 0.079089 2 6 0 0.118891 0.041519 1.570518 3 7 0 1.332102 0.289172 1.959351 4 6 0 2.245530 0.412024 0.856163 5 6 0 1.560068 0.221542 -0.278906 6 1 0 1.943755 0.227233 -1.289821 7 1 0 3.289763 0.612403 1.050785 8 1 0 1.615098 0.366842 2.936604 9 1 0 -0.712286 -0.123499 2.246009 10 7 0 -0.568280 -1.250843 -0.498337 11 8 0 -1.471506 -1.700607 0.181186 12 8 0 -0.154229 -1.622070 -1.573000 13 1 0 -0.517058 0.844210 -0.300928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491503 0.000000 3 N 2.254101 1.297847 0.000000 4 C 2.298556 2.273801 1.437522 0.000000 5 C 1.499619 2.351547 2.250853 1.339598 0.000000 6 H 2.291623 3.397963 3.306822 2.174962 1.081294 7 H 3.369609 3.263505 2.182294 1.080950 2.216460 8 H 3.244326 2.051990 1.020364 2.174333 3.219262 9 H 2.325008 1.083685 2.105230 3.311666 3.414359 10 N 1.560539 2.534278 3.467467 3.537983 2.597293 11 O 2.348915 2.737628 3.870569 4.328413 3.618948 12 O 2.349835 3.567048 4.282468 3.974571 2.830618 13 H 1.102011 2.133319 2.972595 3.026142 2.168561 6 7 8 9 10 6 H 0.000000 7 H 2.727367 0.000000 8 H 4.241482 2.533992 0.000000 9 H 4.436176 4.241051 2.476706 0.000000 10 N 3.020178 4.555871 4.379824 2.970366 0.000000 11 O 4.188608 5.364317 4.625342 2.706876 1.216494 12 O 2.810987 4.872187 5.236680 4.140287 1.210020 13 H 2.722897 4.046326 3.905839 2.731567 2.104956 11 12 13 11 O 0.000000 12 O 2.195121 0.000000 13 H 2.760344 2.798634 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034117 0.044869 0.588323 2 6 0 0.786451 -1.139668 0.203457 3 7 0 1.927661 -0.702005 -0.233002 4 6 0 1.994316 0.733922 -0.244757 5 6 0 0.825242 1.211559 0.202066 6 1 0 0.531540 2.247243 0.303519 7 1 0 2.893751 1.221192 -0.594095 8 1 0 2.686617 -1.303994 -0.553529 9 1 0 0.519583 -2.188663 0.256036 10 7 0 -1.461635 0.004444 -0.040837 11 8 0 -1.921136 -1.110634 -0.199950 12 8 0 -1.964849 1.083293 -0.257654 13 1 0 -0.237142 0.021782 1.671225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877620 1.7188907 1.3288754 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.7995596409 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002739 -0.000110 -0.003429 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973980204 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334000 0.000215543 0.000112819 2 6 -0.000090757 0.000002682 0.000027995 3 7 -0.000125174 0.000364011 -0.000079656 4 6 0.000345165 -0.000151902 -0.000250562 5 6 -0.000215899 0.000080174 0.000204036 6 1 0.000043292 0.000113250 0.000042703 7 1 0.000006703 -0.000005906 0.000025737 8 1 0.000075140 -0.000077922 -0.000002156 9 1 -0.000050455 -0.000093225 -0.000099832 10 7 0.000009458 -0.000894776 -0.000020321 11 8 -0.000257685 0.000168995 -0.000173647 12 8 -0.000074325 0.000327087 0.000227834 13 1 0.000000538 -0.000048011 -0.000014949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894776 RMS 0.000213478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452403 RMS 0.000126030 Search for a local minimum. Step number 15 out of a maximum of 74 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 12 13 14 15 DE= -3.54D-05 DEPred=-4.53D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.1784D+00 5.5471D-01 Trust test= 7.82D-01 RLast= 1.85D-01 DXMaxT set to 7.01D-01 ITU= 1 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00145 0.00724 0.01246 0.01463 0.01938 Eigenvalues --- 0.02118 0.02549 0.04921 0.05623 0.06728 Eigenvalues --- 0.07928 0.13988 0.15536 0.15881 0.15957 Eigenvalues --- 0.16055 0.21864 0.22537 0.24212 0.25229 Eigenvalues --- 0.27137 0.29884 0.30568 0.31948 0.33359 Eigenvalues --- 0.33483 0.34665 0.43354 0.44681 0.54266 Eigenvalues --- 0.64418 0.90282 0.94829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.24234416D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71814 0.24231 0.08817 -0.05323 0.00460 Iteration 1 RMS(Cart)= 0.01806845 RMS(Int)= 0.00037817 Iteration 2 RMS(Cart)= 0.00039312 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81853 -0.00013 -0.00141 0.00061 -0.00081 2.81772 R2 2.83387 -0.00001 -0.00030 -0.00083 -0.00114 2.83273 R3 2.94899 0.00045 -0.00055 0.00200 0.00145 2.95044 R4 2.08250 -0.00003 0.00073 -0.00052 0.00021 2.08271 R5 2.45257 0.00016 -0.00028 0.00030 0.00002 2.45259 R6 2.04787 -0.00001 0.00009 -0.00012 -0.00003 2.04784 R7 2.71652 0.00010 -0.00066 0.00051 -0.00013 2.71639 R8 1.92821 0.00001 -0.00010 0.00007 -0.00004 1.92817 R9 2.53147 -0.00014 0.00004 -0.00006 0.00000 2.53147 R10 2.04270 0.00001 0.00008 -0.00008 0.00000 2.04270 R11 2.04335 -0.00002 -0.00007 -0.00006 -0.00013 2.04321 R12 2.29884 0.00003 -0.00104 0.00096 -0.00008 2.29876 R13 2.28661 -0.00033 0.00057 -0.00090 -0.00033 2.28627 A1 1.80919 -0.00002 0.00074 -0.00057 0.00020 1.80938 A2 1.95914 0.00001 0.00201 -0.00217 -0.00012 1.95903 A3 1.91589 0.00002 -0.00298 0.00067 -0.00232 1.91357 A4 2.02697 0.00011 0.00477 0.00030 0.00511 2.03207 A5 1.95517 -0.00004 -0.00204 0.00120 -0.00084 1.95433 A6 1.79990 -0.00008 -0.00295 0.00061 -0.00238 1.79752 A7 1.87834 -0.00006 -0.00028 -0.00004 -0.00028 1.87806 A8 2.24051 -0.00009 0.00014 -0.00117 -0.00094 2.23958 A9 2.16432 0.00015 -0.00007 0.00119 0.00121 2.16553 A10 1.96099 0.00007 0.00007 0.00015 0.00021 1.96120 A11 2.16606 0.00002 -0.00047 0.00066 0.00019 2.16625 A12 2.15587 -0.00009 0.00043 -0.00092 -0.00050 2.15537 A13 1.88911 -0.00017 0.00021 -0.00088 -0.00064 1.88846 A14 2.08461 0.00006 0.00033 -0.00014 0.00018 2.08479 A15 2.30936 0.00011 -0.00052 0.00100 0.00046 2.30983 A16 1.88454 0.00018 -0.00079 0.00118 0.00038 1.88492 A17 2.17166 -0.00002 0.00054 0.00008 0.00062 2.17228 A18 2.22667 -0.00017 0.00033 -0.00137 -0.00105 2.22562 A19 2.00645 0.00019 -0.00166 0.00040 -0.00125 2.00520 A20 2.01481 -0.00033 0.00060 -0.00012 0.00049 2.01530 A21 2.26106 0.00013 0.00081 -0.00027 0.00056 2.26162 D1 0.06194 -0.00002 -0.00014 0.00265 0.00251 0.06444 D2 -3.07460 -0.00001 -0.00228 0.00628 0.00400 -3.07060 D3 2.26284 0.00011 0.00757 0.00133 0.00889 2.27172 D4 -0.87370 0.00012 0.00542 0.00496 0.01038 -0.86332 D5 -2.02948 0.00003 0.00326 0.00123 0.00451 -2.02498 D6 1.11716 0.00004 0.00112 0.00487 0.00600 1.12316 D7 -0.06642 0.00006 0.00039 -0.00165 -0.00126 -0.06768 D8 3.10024 0.00005 -0.00249 0.00310 0.00061 3.10085 D9 -2.22355 -0.00001 -0.00580 0.00136 -0.00443 -2.22798 D10 0.94311 -0.00001 -0.00868 0.00611 -0.00256 0.94055 D11 1.99800 0.00005 -0.00370 -0.00060 -0.00430 1.99370 D12 -1.11852 0.00004 -0.00657 0.00415 -0.00243 -1.12095 D13 0.55369 0.00022 0.02486 0.02500 0.04989 0.60357 D14 -2.62809 -0.00013 0.02007 0.02525 0.04535 -2.58274 D15 2.63079 0.00028 0.03113 0.02275 0.05385 2.68464 D16 -0.55098 -0.00006 0.02634 0.02300 0.04931 -0.50167 D17 -1.50721 0.00024 0.02918 0.02490 0.05407 -1.45313 D18 1.59420 -0.00011 0.02439 0.02514 0.04954 1.64374 D19 -0.03704 -0.00004 -0.00011 -0.00278 -0.00289 -0.03993 D20 3.12836 0.00005 -0.00115 0.00267 0.00153 3.12989 D21 3.09977 -0.00004 0.00192 -0.00622 -0.00431 3.09547 D22 -0.01801 0.00004 0.00088 -0.00077 0.00011 -0.01790 D23 -0.00683 0.00008 0.00037 0.00177 0.00214 -0.00469 D24 -3.13492 0.00003 -0.00073 0.00298 0.00225 -3.13267 D25 3.11112 0.00000 0.00139 -0.00362 -0.00223 3.10889 D26 -0.01698 -0.00006 0.00029 -0.00241 -0.00212 -0.01909 D27 0.04725 -0.00008 -0.00048 0.00013 -0.00035 0.04691 D28 -3.12043 -0.00008 0.00252 -0.00477 -0.00226 -3.12269 D29 -3.11024 -0.00002 0.00082 -0.00131 -0.00049 -3.11073 D30 0.00526 -0.00002 0.00381 -0.00622 -0.00240 0.00286 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.072059 0.001800 NO RMS Displacement 0.018065 0.001200 NO Predicted change in Energy=-1.497764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117938 0.023606 0.081082 2 6 0 0.122998 0.034922 1.572103 3 7 0 1.335508 0.289604 1.958607 4 6 0 2.246395 0.417130 0.853939 5 6 0 1.558931 0.224827 -0.279609 6 1 0 1.940794 0.234967 -1.291103 7 1 0 3.290222 0.621408 1.046680 8 1 0 1.620758 0.365715 2.935305 9 1 0 -0.706000 -0.138415 2.248161 10 7 0 -0.571808 -1.251795 -0.497953 11 8 0 -1.509638 -1.668010 0.155493 12 8 0 -0.128359 -1.650586 -1.550589 13 1 0 -0.519007 0.841370 -0.293404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 N 2.253516 1.297855 0.000000 4 C 2.298369 2.273908 1.437452 0.000000 5 C 1.499016 2.350916 2.250272 1.339597 0.000000 6 H 2.291369 3.397403 3.306051 2.174347 1.081223 7 H 3.369441 3.263639 2.182341 1.080950 2.216684 8 H 3.243779 2.052080 1.020343 2.173971 3.218594 9 H 2.324082 1.083669 2.105896 3.311967 3.413427 10 N 1.561306 2.534468 3.471088 3.543331 2.601564 11 O 2.348639 2.751774 3.895937 4.352404 3.631564 12 O 2.350730 3.557432 4.268689 3.961902 2.824803 13 H 1.102123 2.131348 2.969044 3.023876 2.167520 6 7 8 9 10 6 H 0.000000 7 H 2.726815 0.000000 8 H 4.240525 2.533652 0.000000 9 H 4.435237 4.241542 2.477927 0.000000 10 N 3.025346 4.561804 4.383030 2.966271 0.000000 11 O 4.197552 5.392059 4.654328 2.713807 1.216450 12 O 2.811413 4.857413 5.219975 4.129265 1.209844 13 H 2.722820 4.044061 3.902487 2.730293 2.103798 11 12 13 11 O 0.000000 12 O 2.195210 0.000000 13 H 2.734930 2.818327 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033528 0.036033 0.584277 2 6 0 0.780780 -1.145612 0.179414 3 7 0 1.926720 -0.706509 -0.243003 4 6 0 2.001370 0.728937 -0.229097 5 6 0 0.833149 1.204328 0.222328 6 1 0 0.545948 2.239725 0.342785 7 1 0 2.904561 1.217439 -0.566829 8 1 0 2.682963 -1.306495 -0.573479 9 1 0 0.505439 -2.193304 0.208876 10 7 0 -1.463440 0.011070 -0.042146 11 8 0 -1.948790 -1.097451 -0.166116 12 8 0 -1.943215 1.094431 -0.286827 13 1 0 -0.236452 -0.007243 1.666693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959452 1.7144409 1.3265450 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.7053469325 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001996 0.000068 0.003150 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=37452638. 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) = -414.973995783 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201710 0.000391930 0.000249890 2 6 -0.000236252 -0.000112357 -0.000134823 3 7 0.000215533 0.000034689 0.000216270 4 6 0.000053396 -0.000077377 -0.000137729 5 6 -0.000078330 -0.000013402 -0.000040159 6 1 0.000044031 0.000056430 -0.000002184 7 1 -0.000010445 0.000074873 0.000015719 8 1 0.000020549 -0.000026548 0.000019229 9 1 -0.000091070 0.000030871 -0.000012142 10 7 -0.000473878 -0.000617272 -0.000067410 11 8 0.000305648 0.000303452 -0.000035928 12 8 0.000050815 0.000031924 -0.000012358 13 1 -0.000001706 -0.000077212 -0.000058375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617272 RMS 0.000182964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359536 RMS 0.000097334 Search for a local minimum. Step number 16 out of a maximum of 74 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 12 13 14 15 16 DE= -1.56D-05 DEPred=-1.50D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.1784D+00 3.7568D-01 Trust test= 1.04D+00 RLast= 1.25D-01 DXMaxT set to 7.01D-01 ITU= 1 1 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00719 0.01177 0.01479 0.01954 Eigenvalues --- 0.02183 0.02606 0.04979 0.05631 0.06741 Eigenvalues --- 0.07916 0.14049 0.15501 0.15846 0.15925 Eigenvalues --- 0.16039 0.22430 0.22661 0.24483 0.25072 Eigenvalues --- 0.27956 0.29170 0.30449 0.31965 0.33360 Eigenvalues --- 0.33497 0.34695 0.43320 0.44681 0.54231 Eigenvalues --- 0.64200 0.92867 0.94932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.11552607D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02030 -0.02071 0.00956 0.01729 -0.02644 Iteration 1 RMS(Cart)= 0.00388960 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 -0.00004 -0.00010 -0.00007 -0.00017 2.81755 R2 2.83273 0.00000 -0.00010 -0.00030 -0.00040 2.83233 R3 2.95044 0.00032 -0.00009 0.00144 0.00135 2.95179 R4 2.08271 -0.00004 0.00008 -0.00020 -0.00012 2.08259 R5 2.45259 0.00028 -0.00010 0.00054 0.00044 2.45303 R6 2.04784 0.00006 0.00001 0.00014 0.00014 2.04798 R7 2.71639 0.00012 -0.00007 0.00037 0.00030 2.71669 R8 1.92817 0.00002 -0.00002 0.00007 0.00004 1.92821 R9 2.53147 0.00002 -0.00001 0.00003 0.00003 2.53150 R10 2.04270 0.00001 0.00001 -0.00002 -0.00001 2.04269 R11 2.04321 0.00002 -0.00001 0.00004 0.00003 2.04325 R12 2.29876 -0.00036 -0.00005 -0.00025 -0.00030 2.29846 R13 2.28627 0.00002 0.00003 -0.00013 -0.00010 2.28618 A1 1.80938 0.00007 0.00008 0.00035 0.00044 1.80982 A2 1.95903 -0.00016 -0.00001 -0.00153 -0.00154 1.95749 A3 1.91357 0.00004 -0.00050 0.00076 0.00026 1.91383 A4 2.03207 0.00010 0.00075 0.00060 0.00135 2.03342 A5 1.95433 -0.00004 0.00004 0.00028 0.00032 1.95464 A6 1.79752 -0.00001 -0.00042 -0.00044 -0.00087 1.79665 A7 1.87806 -0.00002 -0.00001 -0.00010 -0.00010 1.87796 A8 2.23958 -0.00005 -0.00003 -0.00041 -0.00043 2.23915 A9 2.16553 0.00007 0.00001 0.00051 0.00053 2.16606 A10 1.96120 -0.00009 0.00000 -0.00028 -0.00028 1.96092 A11 2.16625 0.00005 -0.00005 0.00024 0.00019 2.16643 A12 2.15537 0.00003 0.00009 0.00003 0.00011 2.15548 A13 1.88846 0.00003 0.00004 0.00017 0.00021 1.88867 A14 2.08479 -0.00003 0.00005 -0.00031 -0.00027 2.08452 A15 2.30983 0.00000 -0.00008 0.00016 0.00007 2.30990 A16 1.88492 0.00001 -0.00008 -0.00010 -0.00018 1.88474 A17 2.17228 0.00005 0.00012 0.00044 0.00056 2.17284 A18 2.22562 -0.00005 -0.00002 -0.00039 -0.00042 2.22521 A19 2.00520 -0.00032 -0.00043 -0.00117 -0.00160 2.00360 A20 2.01530 0.00009 0.00035 0.00035 0.00069 2.01600 A21 2.26162 0.00023 0.00006 0.00083 0.00089 2.26251 D1 0.06444 -0.00001 -0.00059 -0.00061 -0.00120 0.06324 D2 -3.07060 -0.00003 0.00011 -0.00062 -0.00051 -3.07112 D3 2.27172 0.00006 0.00040 -0.00055 -0.00016 2.27157 D4 -0.86332 0.00005 0.00111 -0.00057 0.00053 -0.86279 D5 -2.02498 -0.00002 -0.00044 -0.00150 -0.00194 -2.02691 D6 1.12316 -0.00004 0.00027 -0.00151 -0.00125 1.12191 D7 -0.06768 -0.00001 0.00039 0.00033 0.00072 -0.06696 D8 3.10085 0.00000 -0.00022 0.00223 0.00201 3.10286 D9 -2.22798 0.00007 -0.00014 0.00165 0.00151 -2.22647 D10 0.94055 0.00008 -0.00075 0.00355 0.00280 0.94335 D11 1.99370 0.00006 -0.00014 0.00158 0.00144 1.99514 D12 -1.12095 0.00006 -0.00075 0.00348 0.00273 -1.11822 D13 0.60357 -0.00002 0.00538 0.00425 0.00963 0.61321 D14 -2.58274 -0.00003 0.00491 0.00443 0.00935 -2.57339 D15 2.68464 0.00002 0.00606 0.00394 0.01000 2.69465 D16 -0.50167 0.00002 0.00560 0.00412 0.00972 -0.49195 D17 -1.45313 0.00002 0.00624 0.00433 0.01056 -1.44257 D18 1.64374 0.00001 0.00577 0.00451 0.01028 1.65401 D19 -0.03993 0.00003 0.00060 0.00068 0.00128 -0.03865 D20 3.12989 0.00001 -0.00036 0.00113 0.00077 3.13066 D21 3.09547 0.00004 -0.00007 0.00069 0.00062 3.09609 D22 -0.01790 0.00002 -0.00103 0.00114 0.00011 -0.01779 D23 -0.00469 -0.00004 -0.00035 -0.00046 -0.00082 -0.00550 D24 -3.13267 -0.00004 0.00014 -0.00161 -0.00147 -3.13414 D25 3.10889 -0.00001 0.00059 -0.00090 -0.00031 3.10858 D26 -0.01909 -0.00002 0.00108 -0.00205 -0.00096 -0.02006 D27 0.04691 0.00002 -0.00006 0.00003 -0.00004 0.04687 D28 -3.12269 0.00002 0.00058 -0.00193 -0.00136 -3.12405 D29 -3.11073 0.00003 -0.00064 0.00137 0.00073 -3.11000 D30 0.00286 0.00003 0.00000 -0.00059 -0.00059 0.00227 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.014884 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-1.667405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118405 0.023795 0.080849 2 6 0 0.123395 0.034040 1.571787 3 7 0 1.336223 0.288114 1.958473 4 6 0 2.246561 0.417730 0.853389 5 6 0 1.558876 0.226495 -0.280224 6 1 0 1.940631 0.239504 -1.291745 7 1 0 3.290176 0.623069 1.046133 8 1 0 1.621863 0.362856 2.935187 9 1 0 -0.705909 -0.140167 2.247368 10 7 0 -0.572256 -1.252442 -0.497171 11 8 0 -1.515934 -1.660463 0.152719 12 8 0 -0.123543 -1.658463 -1.544740 13 1 0 -0.519755 0.840673 -0.293314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490981 0.000000 3 N 2.253534 1.298087 0.000000 4 C 2.298053 2.274016 1.437612 0.000000 5 C 1.498805 2.351082 2.250585 1.339612 0.000000 6 H 2.291517 3.397701 3.306295 2.174157 1.081241 7 H 3.369129 3.263704 2.182313 1.080947 2.216730 8 H 3.243854 2.052410 1.020366 2.174199 3.218917 9 H 2.323829 1.083745 2.106463 3.312327 3.413563 10 N 1.562019 2.533684 3.470705 3.543899 2.603083 11 O 2.347968 2.751816 3.897755 4.355019 3.633524 12 O 2.351823 3.555036 4.265276 3.959671 2.825349 13 H 1.102060 2.131408 2.969936 3.024287 2.167508 6 7 8 9 10 6 H 0.000000 7 H 2.726548 0.000000 8 H 4.240729 2.533674 0.000000 9 H 4.435498 4.241956 2.478841 0.000000 10 N 3.028507 4.562642 4.382286 2.964374 0.000000 11 O 4.200499 5.395497 4.656363 2.712009 1.216292 12 O 2.815510 4.855047 5.215546 4.126070 1.209792 13 H 2.722456 4.044384 3.903596 2.729792 2.103674 11 12 13 11 O 0.000000 12 O 2.195478 0.000000 13 H 2.728919 2.822894 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033241 0.035279 0.584548 2 6 0 0.778713 -1.146493 0.175688 3 7 0 1.925284 -0.707910 -0.246271 4 6 0 2.002500 0.727489 -0.226409 5 6 0 0.835336 1.203339 0.227303 6 1 0 0.551028 2.238929 0.353017 7 1 0 2.906807 1.215503 -0.561844 8 1 0 2.680220 -1.307955 -0.579685 9 1 0 0.500947 -2.193711 0.201889 10 7 0 -1.463680 0.012646 -0.042536 11 8 0 -1.952204 -1.095132 -0.158895 12 8 0 -1.939389 1.096133 -0.294235 13 1 0 -0.237325 -0.011614 1.666531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945607 1.7142891 1.3267502 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.6923509421 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000013 0.000649 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.973997693 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083352 0.000409576 0.000164900 2 6 0.000025408 -0.000120743 -0.000084078 3 7 0.000024525 0.000052673 0.000069838 4 6 0.000036868 -0.000086314 -0.000017121 5 6 -0.000055971 -0.000015373 0.000025739 6 1 0.000023319 0.000006568 0.000005429 7 1 0.000000924 0.000058356 0.000004685 8 1 0.000007412 -0.000017340 -0.000009649 9 1 -0.000017529 0.000025985 -0.000011594 10 7 -0.000286490 -0.000346100 -0.000058517 11 8 0.000173890 0.000081816 -0.000079315 12 8 -0.000016383 0.000002597 0.000054616 13 1 0.000000673 -0.000051701 -0.000064933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409576 RMS 0.000114336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298699 RMS 0.000051857 Search for a local minimum. Step number 17 out of a maximum of 74 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 12 13 14 15 16 17 DE= -1.91D-06 DEPred=-1.67D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 1.1784D+00 7.6213D-02 Trust test= 1.15D+00 RLast= 2.54D-02 DXMaxT set to 7.01D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00129 0.00666 0.01106 0.01455 0.01949 Eigenvalues --- 0.02179 0.02564 0.05152 0.05778 0.06633 Eigenvalues --- 0.07919 0.12479 0.15481 0.15835 0.15927 Eigenvalues --- 0.16052 0.22394 0.23421 0.23694 0.24564 Eigenvalues --- 0.26065 0.29494 0.30743 0.31989 0.33360 Eigenvalues --- 0.33491 0.34751 0.43531 0.44698 0.54345 Eigenvalues --- 0.64054 0.92522 0.94174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.95811412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52851 -0.49788 0.01074 -0.02847 -0.01290 Iteration 1 RMS(Cart)= 0.00206415 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81755 -0.00005 0.00007 -0.00033 -0.00026 2.81729 R2 2.83233 -0.00001 -0.00022 0.00001 -0.00021 2.83212 R3 2.95179 0.00030 0.00079 0.00127 0.00205 2.95384 R4 2.08259 -0.00002 -0.00015 -0.00006 -0.00020 2.08239 R5 2.45303 0.00005 0.00022 -0.00006 0.00015 2.45318 R6 2.04798 0.00000 0.00006 -0.00004 0.00002 2.04800 R7 2.71669 0.00001 0.00024 0.00002 0.00026 2.71695 R8 1.92821 -0.00001 0.00003 -0.00004 -0.00001 1.92820 R9 2.53150 0.00002 0.00000 0.00000 0.00000 2.53150 R10 2.04269 0.00001 -0.00001 0.00004 0.00003 2.04272 R11 2.04325 0.00000 0.00002 -0.00001 0.00001 2.04326 R12 2.29846 -0.00021 0.00000 -0.00025 -0.00025 2.29821 R13 2.28618 -0.00005 -0.00014 -0.00009 -0.00023 2.28594 A1 1.80982 -0.00001 0.00014 -0.00016 -0.00002 1.80980 A2 1.95749 -0.00006 -0.00119 -0.00042 -0.00162 1.95587 A3 1.91383 0.00006 0.00041 0.00101 0.00141 1.91524 A4 2.03342 0.00004 0.00032 -0.00013 0.00019 2.03361 A5 1.95464 0.00000 0.00055 0.00012 0.00066 1.95530 A6 1.79665 -0.00002 -0.00020 -0.00031 -0.00050 1.79615 A7 1.87796 0.00003 -0.00002 0.00023 0.00020 1.87816 A8 2.23915 -0.00003 -0.00028 -0.00016 -0.00045 2.23870 A9 2.16606 0.00000 0.00032 -0.00007 0.00024 2.16630 A10 1.96092 -0.00003 -0.00016 -0.00006 -0.00022 1.96070 A11 2.16643 0.00002 0.00015 0.00007 0.00022 2.16665 A12 2.15548 0.00001 0.00001 -0.00004 -0.00003 2.15545 A13 1.88867 -0.00001 0.00007 -0.00017 -0.00010 1.88858 A14 2.08452 0.00000 -0.00018 0.00003 -0.00015 2.08437 A15 2.30990 0.00001 0.00011 0.00015 0.00026 2.31016 A16 1.88474 0.00002 0.00000 0.00018 0.00018 1.88492 A17 2.17284 0.00001 0.00027 0.00004 0.00031 2.17316 A18 2.22521 -0.00003 -0.00030 -0.00021 -0.00052 2.22469 A19 2.00360 -0.00005 -0.00080 0.00022 -0.00058 2.00302 A20 2.01600 0.00004 0.00044 -0.00008 0.00036 2.01636 A21 2.26251 0.00002 0.00037 -0.00014 0.00023 2.26274 D1 0.06324 0.00002 -0.00052 -0.00013 -0.00065 0.06259 D2 -3.07112 0.00000 0.00001 -0.00026 -0.00025 -3.07136 D3 2.27157 0.00003 -0.00076 -0.00066 -0.00141 2.27015 D4 -0.86279 0.00000 -0.00023 -0.00078 -0.00101 -0.86380 D5 -2.02691 0.00000 -0.00143 -0.00067 -0.00210 -2.02901 D6 1.12191 -0.00002 -0.00090 -0.00079 -0.00169 1.12022 D7 -0.06696 -0.00002 0.00029 0.00029 0.00058 -0.06638 D8 3.10286 -0.00002 0.00125 0.00008 0.00133 3.10419 D9 -2.22647 0.00004 0.00152 0.00103 0.00255 -2.22392 D10 0.94335 0.00004 0.00247 0.00083 0.00330 0.94665 D11 1.99514 0.00004 0.00112 0.00144 0.00256 1.99771 D12 -1.11822 0.00004 0.00208 0.00123 0.00332 -1.11491 D13 0.61321 0.00001 0.00409 0.00039 0.00448 0.61769 D14 -2.57339 0.00003 0.00445 0.00036 0.00480 -2.56859 D15 2.69465 -0.00003 0.00355 -0.00026 0.00330 2.69794 D16 -0.49195 -0.00001 0.00391 -0.00029 0.00362 -0.48834 D17 -1.44257 -0.00002 0.00429 -0.00042 0.00387 -1.43870 D18 1.65401 0.00000 0.00465 -0.00045 0.00420 1.65821 D19 -0.03865 -0.00001 0.00058 -0.00007 0.00051 -0.03814 D20 3.13066 -0.00001 0.00042 0.00094 0.00137 3.13202 D21 3.09609 0.00001 0.00007 0.00005 0.00012 3.09621 D22 -0.01779 0.00001 -0.00008 0.00106 0.00098 -0.01681 D23 -0.00550 0.00000 -0.00039 0.00026 -0.00013 -0.00563 D24 -3.13414 -0.00001 -0.00034 -0.00087 -0.00120 -3.13534 D25 3.10858 -0.00001 -0.00024 -0.00074 -0.00098 3.10760 D26 -0.02006 -0.00002 -0.00018 -0.00187 -0.00205 -0.02211 D27 0.04687 0.00002 0.00002 -0.00033 -0.00031 0.04656 D28 -3.12405 0.00002 -0.00096 -0.00011 -0.00107 -3.12512 D29 -3.11000 0.00003 -0.00004 0.00100 0.00095 -3.10904 D30 0.00227 0.00003 -0.00103 0.00122 0.00019 0.00246 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008202 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-7.226110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118352 0.025018 0.080505 2 6 0 0.123459 0.034246 1.571311 3 7 0 1.336494 0.287194 1.958355 4 6 0 2.246787 0.417582 0.853146 5 6 0 1.558708 0.227865 -0.280482 6 1 0 1.940545 0.242768 -1.291951 7 1 0 3.290330 0.623221 1.046051 8 1 0 1.622508 0.359940 2.935104 9 1 0 -0.706151 -0.140234 2.246464 10 7 0 -0.572386 -1.253019 -0.496382 11 8 0 -1.518081 -1.657800 0.152352 12 8 0 -0.121236 -1.662803 -1.541294 13 1 0 -0.520594 0.840764 -0.294467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490844 0.000000 3 N 2.253648 1.298168 0.000000 4 C 2.298111 2.274033 1.437748 0.000000 5 C 1.498694 2.350865 2.250620 1.339611 0.000000 6 H 2.291602 3.397581 3.306258 2.173888 1.081245 7 H 3.369209 3.263719 2.182358 1.080963 2.216869 8 H 3.243978 2.052597 1.020360 2.174303 3.218929 9 H 2.323465 1.083756 2.106681 3.312452 3.413289 10 N 1.563105 2.533103 3.470132 3.543991 2.604073 11 O 2.348394 2.751567 3.897852 4.355750 3.634517 12 O 2.352951 3.553613 4.263216 3.958394 2.826037 13 H 1.101952 2.132230 2.971603 3.025640 2.167795 6 7 8 9 10 6 H 0.000000 7 H 2.726337 0.000000 8 H 4.240621 2.533667 0.000000 9 H 4.435321 4.242136 2.479325 0.000000 10 N 3.030698 4.562889 4.381130 2.963003 0.000000 11 O 4.202412 5.396533 4.655995 2.710635 1.216159 12 O 2.818566 4.853766 5.212511 4.124009 1.209670 13 H 2.722091 4.045671 3.905663 2.730040 2.104133 11 12 13 11 O 0.000000 12 O 2.195368 0.000000 13 H 2.727169 2.825228 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032807 0.035217 0.585973 2 6 0 0.777524 -1.146687 0.174778 3 7 0 1.924129 -0.708849 -0.248109 4 6 0 2.002886 0.726570 -0.226003 5 6 0 0.836745 1.202784 0.229951 6 1 0 0.554417 2.238584 0.358410 7 1 0 2.907734 1.214011 -0.560865 8 1 0 2.677712 -1.309084 -0.584213 9 1 0 0.498286 -2.193550 0.199931 10 7 0 -1.463772 0.013455 -0.042645 11 8 0 -1.953565 -1.093916 -0.156118 12 8 0 -1.937497 1.096797 -0.298098 13 1 0 -0.238240 -0.012555 1.667551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927076 1.7142804 1.3271077 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.6814114612 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000007 0.000352 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.973998537 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057018 0.000233871 0.000078260 2 6 0.000061337 -0.000039323 -0.000007901 3 7 -0.000012092 -0.000004198 -0.000019234 4 6 -0.000041278 -0.000042640 0.000062895 5 6 0.000004110 0.000002558 -0.000024294 6 1 0.000004791 -0.000027347 -0.000002155 7 1 -0.000002855 0.000024116 -0.000014584 8 1 -0.000016603 0.000007803 -0.000006638 9 1 0.000015116 0.000010410 0.000013145 10 7 -0.000152091 -0.000199928 -0.000012802 11 8 0.000082008 0.000042884 -0.000043464 12 8 0.000013665 0.000024650 0.000009703 13 1 -0.000013127 -0.000032857 -0.000032931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233871 RMS 0.000063545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147443 RMS 0.000027233 Search for a local minimum. Step number 18 out of a maximum of 74 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 12 13 14 15 16 17 18 DE= -8.43D-07 DEPred=-7.23D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.31D-02 DXMaxT set to 7.01D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00127 0.00621 0.01117 0.01405 0.01979 Eigenvalues --- 0.02170 0.02499 0.05012 0.05618 0.06230 Eigenvalues --- 0.07925 0.12607 0.15602 0.15892 0.15922 Eigenvalues --- 0.16146 0.21255 0.22593 0.23619 0.25010 Eigenvalues --- 0.25648 0.29388 0.30651 0.31986 0.33368 Eigenvalues --- 0.33493 0.34769 0.43580 0.44707 0.54384 Eigenvalues --- 0.67277 0.91633 0.93835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.01237971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45930 -0.56697 0.07529 0.02408 0.00829 Iteration 1 RMS(Cart)= 0.00048782 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81729 0.00000 -0.00011 0.00010 -0.00002 2.81727 R2 2.83212 -0.00001 -0.00002 -0.00003 -0.00005 2.83207 R3 2.95384 0.00015 0.00074 0.00046 0.00119 2.95503 R4 2.08239 0.00000 -0.00007 -0.00005 -0.00012 2.08227 R5 2.45318 -0.00005 0.00001 -0.00001 0.00000 2.45318 R6 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R7 2.71695 -0.00004 0.00008 -0.00005 0.00003 2.71698 R8 1.92820 -0.00001 -0.00001 -0.00001 -0.00002 1.92818 R9 2.53150 0.00001 0.00000 0.00002 0.00001 2.53151 R10 2.04272 0.00000 0.00002 -0.00002 0.00000 2.04272 R11 2.04326 0.00000 0.00000 0.00001 0.00002 2.04327 R12 2.29821 -0.00010 -0.00010 -0.00006 -0.00017 2.29804 R13 2.28594 -0.00001 -0.00007 -0.00002 -0.00009 2.28585 A1 1.80980 -0.00001 -0.00005 0.00003 -0.00002 1.80978 A2 1.95587 0.00000 -0.00054 -0.00004 -0.00057 1.95530 A3 1.91524 0.00003 0.00064 0.00032 0.00096 1.91620 A4 2.03361 -0.00002 -0.00012 -0.00032 -0.00043 2.03318 A5 1.95530 0.00002 0.00026 0.00026 0.00052 1.95583 A6 1.79615 -0.00002 -0.00013 -0.00022 -0.00035 1.79580 A7 1.87816 0.00001 0.00011 -0.00004 0.00007 1.87823 A8 2.23870 0.00001 -0.00012 0.00014 0.00002 2.23872 A9 2.16630 -0.00003 0.00002 -0.00010 -0.00009 2.16621 A10 1.96070 0.00000 -0.00007 -0.00001 -0.00008 1.96062 A11 2.16665 -0.00001 0.00006 -0.00006 0.00000 2.16666 A12 2.15545 0.00001 0.00000 0.00007 0.00007 2.15553 A13 1.88858 0.00001 -0.00004 0.00007 0.00003 1.88861 A14 2.08437 0.00001 -0.00004 0.00006 0.00002 2.08439 A15 2.31016 -0.00002 0.00008 -0.00013 -0.00004 2.31012 A16 1.88492 -0.00002 0.00007 -0.00007 0.00000 1.88492 A17 2.17316 0.00001 0.00008 0.00002 0.00009 2.17325 A18 2.22469 0.00001 -0.00015 0.00006 -0.00009 2.22460 A19 2.00302 0.00000 -0.00010 -0.00001 -0.00011 2.00291 A20 2.01636 -0.00003 0.00010 -0.00027 -0.00017 2.01619 A21 2.26274 0.00003 0.00001 0.00027 0.00028 2.26302 D1 0.06259 0.00002 -0.00015 0.00004 -0.00011 0.06248 D2 -3.07136 0.00001 -0.00033 0.00031 -0.00002 -3.07138 D3 2.27015 -0.00001 -0.00065 -0.00035 -0.00100 2.26915 D4 -0.86380 -0.00001 -0.00083 -0.00008 -0.00091 -0.86471 D5 -2.02901 -0.00001 -0.00073 -0.00045 -0.00118 -2.03019 D6 1.12022 -0.00002 -0.00091 -0.00017 -0.00108 1.11913 D7 -0.06638 -0.00002 0.00017 -0.00012 0.00005 -0.06633 D8 3.10419 -0.00002 0.00026 -0.00041 -0.00015 3.10404 D9 -2.22392 0.00000 0.00097 0.00009 0.00106 -2.22286 D10 0.94665 -0.00001 0.00106 -0.00019 0.00086 0.94752 D11 1.99771 0.00002 0.00103 0.00041 0.00143 1.99914 D12 -1.11491 0.00001 0.00111 0.00012 0.00123 -1.11367 D13 0.61769 0.00001 -0.00005 0.00038 0.00033 0.61802 D14 -2.56859 0.00001 0.00016 0.00019 0.00035 -2.56824 D15 2.69794 -0.00001 -0.00063 0.00016 -0.00047 2.69748 D16 -0.48834 -0.00001 -0.00042 -0.00003 -0.00045 -0.48879 D17 -1.43870 -0.00001 -0.00047 0.00015 -0.00032 -1.43902 D18 1.65821 -0.00001 -0.00026 -0.00005 -0.00031 1.65790 D19 -0.03814 -0.00001 0.00007 0.00006 0.00013 -0.03801 D20 3.13202 -0.00001 0.00044 -0.00010 0.00034 3.13237 D21 3.09621 -0.00001 0.00024 -0.00020 0.00005 3.09625 D22 -0.01681 0.00000 0.00061 -0.00036 0.00025 -0.01656 D23 -0.00563 0.00000 0.00004 -0.00015 -0.00011 -0.00574 D24 -3.13534 0.00000 -0.00041 -0.00017 -0.00058 -3.13592 D25 3.10760 0.00000 -0.00032 0.00001 -0.00031 3.10729 D26 -0.02211 0.00000 -0.00078 -0.00001 -0.00079 -0.02290 D27 0.04656 0.00001 -0.00014 0.00016 0.00003 0.04658 D28 -3.12512 0.00001 -0.00022 0.00046 0.00024 -3.12488 D29 -3.10904 0.00001 0.00040 0.00019 0.00059 -3.10846 D30 0.00246 0.00002 0.00031 0.00049 0.00080 0.00326 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.741756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118212 0.025802 0.080432 2 6 0 0.123376 0.034623 1.571233 3 7 0 1.336517 0.286899 1.958387 4 6 0 2.246793 0.417337 0.853150 5 6 0 1.558608 0.228235 -0.280524 6 1 0 1.940545 0.243161 -1.291963 7 1 0 3.290338 0.622994 1.046018 8 1 0 1.622591 0.358952 2.935157 9 1 0 -0.706261 -0.139732 2.246383 10 7 0 -0.572300 -1.253254 -0.496180 11 8 0 -1.517714 -1.658055 0.152785 12 8 0 -0.120892 -1.663081 -1.540908 13 1 0 -0.521080 0.840862 -0.295259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490836 0.000000 3 N 2.253698 1.298169 0.000000 4 C 2.298097 2.273986 1.437764 0.000000 5 C 1.498669 2.350825 2.250664 1.339617 0.000000 6 H 2.291639 3.397570 3.306288 2.173853 1.081253 7 H 3.369180 3.263691 2.182382 1.080961 2.216853 8 H 3.244009 2.052590 1.020347 2.174348 3.218972 9 H 2.323467 1.083754 2.106632 3.312393 3.413251 10 N 1.563737 2.533138 3.469950 3.543847 2.604244 11 O 2.348801 2.751423 3.897394 4.355374 3.634502 12 O 2.353347 3.553489 4.262808 3.957978 2.826015 13 H 1.101890 2.132870 2.972619 3.026440 2.168094 6 7 8 9 10 6 H 0.000000 7 H 2.726237 0.000000 8 H 4.240642 2.533761 0.000000 9 H 4.435322 4.242101 2.479243 0.000000 10 N 3.030993 4.562746 4.380734 2.963027 0.000000 11 O 4.202556 5.396148 4.655258 2.710519 1.216071 12 O 2.818733 4.853330 5.211862 4.123933 1.209621 13 H 2.722180 4.046406 3.906808 2.730530 2.104356 11 12 13 11 O 0.000000 12 O 2.195389 0.000000 13 H 2.727381 2.825159 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032577 0.035304 0.586792 2 6 0 0.777479 -1.146645 0.175212 3 7 0 1.923852 -0.708946 -0.248452 4 6 0 2.002685 0.726486 -0.226368 5 6 0 0.836832 1.202786 0.230251 6 1 0 0.554664 2.238645 0.358652 7 1 0 2.907518 1.213894 -0.561312 8 1 0 2.677065 -1.309252 -0.585218 9 1 0 0.498236 -2.193499 0.200564 10 7 0 -1.463829 0.013451 -0.042742 11 8 0 -1.953388 -1.093915 -0.156318 12 8 0 -1.937271 1.096812 -0.298408 13 1 0 -0.238887 -0.012075 1.668158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915561 1.7144144 1.3272835 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.6769010130 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000003 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.973998768 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043489 0.000065502 0.000036633 2 6 0.000037045 0.000012081 -0.000011350 3 7 -0.000015706 -0.000005566 -0.000051119 4 6 -0.000034338 -0.000017761 0.000059901 5 6 0.000004969 0.000019748 -0.000010107 6 1 -0.000004458 -0.000016155 0.000001465 7 1 0.000002310 -0.000000723 -0.000009855 8 1 -0.000010960 0.000011997 -0.000001019 9 1 0.000014287 0.000003068 0.000011024 10 7 -0.000046627 -0.000060093 0.000012897 11 8 0.000028993 0.000002960 -0.000037452 12 8 -0.000006209 -0.000000711 0.000001569 13 1 -0.000012796 -0.000014347 -0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065502 RMS 0.000026442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063396 RMS 0.000015404 Search for a local minimum. Step number 19 out of a maximum of 74 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 12 13 14 15 16 17 18 19 DE= -2.31D-07 DEPred=-1.74D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.06D-03 DXMaxT set to 7.01D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 0 -1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00125 0.00554 0.01163 0.01456 0.01910 Eigenvalues --- 0.02204 0.02539 0.04911 0.05479 0.05959 Eigenvalues --- 0.07977 0.13356 0.15587 0.15889 0.15929 Eigenvalues --- 0.16059 0.18539 0.22525 0.23778 0.24878 Eigenvalues --- 0.25573 0.29720 0.30628 0.31962 0.33372 Eigenvalues --- 0.33524 0.34782 0.43596 0.44711 0.54214 Eigenvalues --- 0.67336 0.89829 0.93766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.88116315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35226 -0.33155 -0.09888 0.08639 -0.00821 Iteration 1 RMS(Cart)= 0.00033238 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81727 -0.00001 0.00000 -0.00006 -0.00006 2.81721 R2 2.83207 -0.00001 0.00000 -0.00002 -0.00002 2.83205 R3 2.95503 0.00006 0.00037 0.00020 0.00057 2.95560 R4 2.08227 0.00000 -0.00003 -0.00001 -0.00005 2.08222 R5 2.45318 -0.00005 -0.00003 -0.00002 -0.00005 2.45314 R6 2.04800 0.00000 -0.00001 0.00001 -0.00001 2.04799 R7 2.71698 -0.00005 -0.00001 -0.00008 -0.00009 2.71689 R8 1.92818 0.00000 -0.00001 0.00000 -0.00001 1.92817 R9 2.53151 0.00000 0.00000 0.00001 0.00001 2.53152 R10 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R11 2.04327 0.00000 0.00000 -0.00001 -0.00001 2.04327 R12 2.29804 -0.00004 -0.00004 -0.00006 -0.00010 2.29794 R13 2.28585 0.00000 -0.00003 0.00000 -0.00003 2.28583 A1 1.80978 -0.00001 -0.00004 0.00002 -0.00001 1.80977 A2 1.95530 0.00002 -0.00012 0.00006 -0.00005 1.95525 A3 1.91620 0.00000 0.00033 -0.00006 0.00027 1.91647 A4 2.03318 -0.00001 -0.00021 -0.00003 -0.00024 2.03294 A5 1.95583 0.00001 0.00017 0.00014 0.00030 1.95613 A6 1.79580 -0.00001 -0.00008 -0.00014 -0.00022 1.79558 A7 1.87823 0.00001 0.00003 0.00000 0.00003 1.87826 A8 2.23872 0.00002 0.00002 0.00009 0.00011 2.23883 A9 2.16621 -0.00002 -0.00006 -0.00009 -0.00014 2.16607 A10 1.96062 0.00001 -0.00001 0.00001 0.00000 1.96062 A11 2.16666 -0.00001 -0.00001 -0.00004 -0.00004 2.16662 A12 2.15553 0.00000 0.00001 0.00003 0.00004 2.15557 A13 1.88861 0.00000 -0.00001 0.00002 0.00001 1.88862 A14 2.08439 0.00001 0.00003 0.00005 0.00008 2.08446 A15 2.31012 -0.00001 -0.00001 -0.00007 -0.00008 2.31004 A16 1.88492 -0.00001 0.00002 -0.00002 0.00000 1.88493 A17 2.17325 0.00000 0.00000 -0.00002 -0.00002 2.17323 A18 2.22460 0.00001 -0.00002 0.00005 0.00003 2.22464 A19 2.00291 0.00003 0.00006 -0.00001 0.00006 2.00297 A20 2.01619 -0.00001 -0.00010 0.00002 -0.00008 2.01611 A21 2.26302 -0.00002 0.00004 -0.00002 0.00002 2.26304 D1 0.06248 0.00000 0.00006 -0.00026 -0.00020 0.06228 D2 -3.07138 0.00000 0.00006 -0.00031 -0.00025 -3.07163 D3 2.26915 -0.00001 -0.00030 -0.00024 -0.00054 2.26861 D4 -0.86471 -0.00001 -0.00030 -0.00029 -0.00059 -0.86529 D5 -2.03019 -0.00001 -0.00027 -0.00041 -0.00068 -2.03087 D6 1.11913 -0.00001 -0.00027 -0.00046 -0.00073 1.11840 D7 -0.06633 0.00000 -0.00004 0.00046 0.00042 -0.06591 D8 3.10404 0.00000 -0.00018 0.00000 -0.00018 3.10386 D9 -2.22286 -0.00001 0.00027 0.00038 0.00065 -2.22221 D10 0.94752 -0.00001 0.00013 -0.00009 0.00005 0.94756 D11 1.99914 0.00000 0.00041 0.00047 0.00088 2.00002 D12 -1.11367 0.00000 0.00027 0.00001 0.00028 -1.11339 D13 0.61802 0.00001 -0.00013 -0.00008 -0.00022 0.61780 D14 -2.56824 0.00000 -0.00014 -0.00017 -0.00031 -2.56855 D15 2.69748 0.00000 -0.00044 -0.00002 -0.00046 2.69702 D16 -0.48879 -0.00001 -0.00044 -0.00011 -0.00055 -0.48934 D17 -1.43902 0.00000 -0.00042 0.00003 -0.00038 -1.43940 D18 1.65790 0.00000 -0.00042 -0.00006 -0.00048 1.65743 D19 -0.03801 -0.00001 -0.00007 -0.00001 -0.00008 -0.03808 D20 3.13237 0.00000 0.00010 -0.00015 -0.00005 3.13232 D21 3.09625 -0.00001 -0.00007 0.00004 -0.00003 3.09623 D22 -0.01656 0.00000 0.00010 -0.00010 0.00000 -0.01656 D23 -0.00574 0.00001 0.00004 0.00032 0.00036 -0.00538 D24 -3.13592 0.00000 -0.00010 0.00013 0.00003 -3.13589 D25 3.10729 0.00000 -0.00012 0.00045 0.00033 3.10762 D26 -0.02290 0.00000 -0.00026 0.00026 0.00000 -0.02289 D27 0.04658 -0.00001 0.00000 -0.00047 -0.00047 0.04611 D28 -3.12488 0.00000 0.00015 0.00000 0.00015 -3.12473 D29 -3.10846 0.00000 0.00017 -0.00025 -0.00008 -3.10854 D30 0.00326 0.00000 0.00031 0.00023 0.00054 0.00380 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-4.481681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4987 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5637 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.1019 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2982 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4378 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0203 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3396 -DE/DX = 0.0 ! ! R10 R(4,7) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0813 -DE/DX = 0.0 ! ! R12 R(10,11) 1.2161 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.6929 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0305 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7902 -DE/DX = 0.0 ! ! A4 A(5,1,10) 116.4925 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.0606 -DE/DX = 0.0 ! ! A6 A(10,1,13) 102.892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6145 -DE/DX = 0.0 ! ! A8 A(1,2,9) 128.2691 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.1149 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3352 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.1404 -DE/DX = 0.0 ! ! A12 A(4,3,8) 123.5026 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2094 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.4266 -DE/DX = 0.0 ! ! A15 A(5,4,7) 132.3599 -DE/DX = 0.0 ! ! A16 A(1,5,4) 107.9981 -DE/DX = 0.0 ! ! A17 A(1,5,6) 124.518 -DE/DX = 0.0 ! ! A18 A(4,5,6) 127.4604 -DE/DX = 0.0 ! ! A19 A(1,10,11) 114.7584 -DE/DX = 0.0 ! ! A20 A(1,10,12) 115.519 -DE/DX = 0.0 ! ! A21 A(11,10,12) 129.6617 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 3.5799 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -175.977 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 130.013 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -49.544 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -116.3214 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 64.1217 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -3.8007 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 177.8484 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -127.3604 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 54.2887 -DE/DX = 0.0 ! ! D11 D(13,1,5,4) 114.5422 -DE/DX = 0.0 ! ! D12 D(13,1,5,6) -63.8087 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 35.4099 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -147.1495 -DE/DX = 0.0 ! ! D15 D(5,1,10,11) 154.5539 -DE/DX = 0.0 ! ! D16 D(5,1,10,12) -28.0055 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) -82.4497 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) 94.9909 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.1776 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 179.4713 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 177.4023 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) -0.9488 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.3289 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) -179.6752 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 178.0345 -DE/DX = 0.0 ! ! D26 D(8,3,4,7) -1.3119 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 2.6691 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.0427 -DE/DX = 0.0 ! ! D29 D(7,4,5,1) -178.1014 -DE/DX = 0.0 ! ! D30 D(7,4,5,6) 0.1868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118212 0.025802 0.080432 2 6 0 0.123376 0.034623 1.571233 3 7 0 1.336517 0.286899 1.958387 4 6 0 2.246793 0.417337 0.853150 5 6 0 1.558608 0.228235 -0.280524 6 1 0 1.940545 0.243161 -1.291963 7 1 0 3.290338 0.622994 1.046018 8 1 0 1.622591 0.358952 2.935157 9 1 0 -0.706261 -0.139732 2.246383 10 7 0 -0.572300 -1.253254 -0.496180 11 8 0 -1.517714 -1.658055 0.152785 12 8 0 -0.120892 -1.663081 -1.540908 13 1 0 -0.521080 0.840862 -0.295259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490836 0.000000 3 N 2.253698 1.298169 0.000000 4 C 2.298097 2.273986 1.437764 0.000000 5 C 1.498669 2.350825 2.250664 1.339617 0.000000 6 H 2.291639 3.397570 3.306288 2.173853 1.081253 7 H 3.369180 3.263691 2.182382 1.080961 2.216853 8 H 3.244009 2.052590 1.020347 2.174348 3.218972 9 H 2.323467 1.083754 2.106632 3.312393 3.413251 10 N 1.563737 2.533138 3.469950 3.543847 2.604244 11 O 2.348801 2.751423 3.897394 4.355374 3.634502 12 O 2.353347 3.553489 4.262808 3.957978 2.826015 13 H 1.101890 2.132870 2.972619 3.026440 2.168094 6 7 8 9 10 6 H 0.000000 7 H 2.726237 0.000000 8 H 4.240642 2.533761 0.000000 9 H 4.435322 4.242101 2.479243 0.000000 10 N 3.030993 4.562746 4.380734 2.963027 0.000000 11 O 4.202556 5.396148 4.655258 2.710519 1.216071 12 O 2.818733 4.853330 5.211862 4.123933 1.209621 13 H 2.722180 4.046406 3.906808 2.730530 2.104356 11 12 13 11 O 0.000000 12 O 2.195389 0.000000 13 H 2.727381 2.825159 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032577 0.035304 0.586792 2 6 0 0.777479 -1.146645 0.175212 3 7 0 1.923852 -0.708946 -0.248452 4 6 0 2.002685 0.726486 -0.226368 5 6 0 0.836832 1.202786 0.230251 6 1 0 0.554664 2.238645 0.358652 7 1 0 2.907518 1.213894 -0.561312 8 1 0 2.677065 -1.309252 -0.585218 9 1 0 0.498236 -2.193499 0.200564 10 7 0 -1.463829 0.013451 -0.042742 11 8 0 -1.953388 -1.093915 -0.156318 12 8 0 -1.937271 1.096812 -0.298408 13 1 0 -0.238887 -0.012075 1.668158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915561 1.7144144 1.3272835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37619 -19.37266 -14.76709 -14.66567 -10.50937 Alpha occ. eigenvalues -- -10.47217 -10.45526 -10.42391 -1.41989 -1.25539 Alpha occ. eigenvalues -- -1.24950 -1.04700 -0.98972 -0.90567 -0.82604 Alpha occ. eigenvalues -- -0.79852 -0.79320 -0.74106 -0.72760 -0.69133 Alpha occ. eigenvalues -- -0.68160 -0.65976 -0.65454 -0.62734 -0.61266 Alpha occ. eigenvalues -- -0.49948 -0.49134 -0.48399 -0.47219 Alpha virt. eigenvalues -- -0.30698 -0.24228 -0.18916 -0.13755 -0.07836 Alpha virt. eigenvalues -- -0.07384 -0.06001 -0.04825 -0.03956 -0.02111 Alpha virt. eigenvalues -- 0.01425 0.08762 0.10080 0.13918 0.16913 Alpha virt. eigenvalues -- 0.23236 0.29290 0.30774 0.31657 0.34210 Alpha virt. eigenvalues -- 0.34835 0.35931 0.37415 0.39853 0.40497 Alpha virt. eigenvalues -- 0.43957 0.47285 0.48525 0.53639 0.56928 Alpha virt. eigenvalues -- 0.59238 0.61410 0.62858 0.63287 0.64336 Alpha virt. eigenvalues -- 0.66384 0.67466 0.68179 0.71270 0.74458 Alpha virt. eigenvalues -- 0.77943 0.81955 0.85931 0.86454 0.89098 Alpha virt. eigenvalues -- 0.92825 0.97318 1.03492 1.09923 1.11471 Alpha virt. eigenvalues -- 1.15626 1.18149 1.20296 1.22946 1.26462 Alpha virt. eigenvalues -- 1.28102 1.36428 1.39880 1.46937 1.48631 Alpha virt. eigenvalues -- 1.52513 1.59527 1.62420 1.63728 1.66924 Alpha virt. eigenvalues -- 1.68026 1.73531 1.77297 1.80630 1.82838 Alpha virt. eigenvalues -- 1.86588 1.91409 1.93121 1.94810 1.99914 Alpha virt. eigenvalues -- 2.01759 2.04571 2.06330 2.19329 2.24509 Alpha virt. eigenvalues -- 2.29947 2.32222 2.32404 2.39822 2.46861 Alpha virt. eigenvalues -- 2.53355 2.59165 2.63895 2.68778 2.71518 Alpha virt. eigenvalues -- 2.76055 2.77958 2.89021 3.46238 3.59831 Alpha virt. eigenvalues -- 3.66138 3.74848 3.88779 3.97580 4.11898 Alpha virt. eigenvalues -- 4.30884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328276 0.334512 -0.068570 -0.045469 0.373364 -0.029123 2 C 0.334512 4.870587 0.442800 -0.065881 -0.103892 0.003798 3 N -0.068570 0.442800 6.600271 0.274265 -0.022940 0.003196 4 C -0.045469 -0.065881 0.274265 4.813949 0.613630 -0.026695 5 C 0.373364 -0.103892 -0.022940 0.613630 4.915726 0.371936 6 H -0.029123 0.003798 0.003196 -0.026695 0.371936 0.415561 7 H 0.003853 0.004020 -0.038015 0.372446 -0.026509 -0.001249 8 H 0.005292 -0.029045 0.310398 -0.018904 0.003466 -0.000067 9 H -0.024233 0.361612 -0.030459 0.002886 0.002638 -0.000041 10 N 0.177402 -0.019932 0.000941 0.001840 -0.030256 -0.001224 11 O -0.109224 0.010696 0.000462 0.000099 0.003876 0.000013 12 O -0.105215 0.003356 0.000069 0.000384 0.009729 0.002859 13 H 0.347713 -0.022950 0.000551 0.000641 -0.020028 -0.000402 7 8 9 10 11 12 1 C 0.003853 0.005292 -0.024233 0.177402 -0.109224 -0.105215 2 C 0.004020 -0.029045 0.361612 -0.019932 0.010696 0.003356 3 N -0.038015 0.310398 -0.030459 0.000941 0.000462 0.000069 4 C 0.372446 -0.018904 0.002886 0.001840 0.000099 0.000384 5 C -0.026509 0.003466 0.002638 -0.030256 0.003876 0.009729 6 H -0.001249 -0.000067 -0.000041 -0.001224 0.000013 0.002859 7 H 0.425624 -0.001175 -0.000066 -0.000020 0.000001 0.000000 8 H -0.001175 0.308197 -0.002287 -0.000041 0.000004 0.000003 9 H -0.000066 -0.002287 0.388835 -0.001372 0.004942 0.000018 10 N -0.000020 -0.000041 -0.001372 5.802545 0.277888 0.314821 11 O 0.000001 0.000004 0.004942 0.277888 8.198274 -0.083126 12 O 0.000000 0.000003 0.000018 0.314821 -0.083126 8.140404 13 H -0.000114 -0.000145 0.000229 -0.020484 -0.000275 -0.001402 13 1 C 0.347713 2 C -0.022950 3 N 0.000551 4 C 0.000641 5 C -0.020028 6 H -0.000402 7 H -0.000114 8 H -0.000145 9 H 0.000229 10 N -0.020484 11 O -0.000275 12 O -0.001402 13 H 0.408114 Mulliken charges: 1 1 C -0.188579 2 C 0.210319 3 N -0.472968 4 C 0.076808 5 C -0.090740 6 H 0.261438 7 H 0.261203 8 H 0.424306 9 H 0.297298 10 N 0.497891 11 O -0.303630 12 O -0.281899 13 H 0.308553 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119974 2 C 0.507617 3 N -0.048662 4 C 0.338012 5 C 0.170698 10 N 0.497891 11 O -0.303630 12 O -0.281899 Electronic spatial extent (au): = 835.9078 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7831 Y= -1.7515 Z= 0.9897 Tot= 8.0390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5949 YY= -33.1985 ZZ= -39.9344 XY= -3.4989 XZ= -5.2719 YZ= 0.9567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3144 YY= 0.7108 ZZ= -6.0252 XY= -3.4989 XZ= -5.2719 YZ= 0.9567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.2789 YYY= -6.7928 ZZZ= 1.9262 XYY= 15.8932 XXY= -6.8490 XXZ= -10.5582 XZZ= -4.2923 YZZ= -1.9930 YYZ= -0.2384 XYZ= 1.0784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -529.2599 YYYY= -213.1371 ZZZZ= -60.7858 XXXY= -22.8381 XXXZ= -41.6233 YYYX= -12.6891 YYYZ= 3.4466 ZZZX= -2.4132 ZZZY= 0.4968 XXYY= -129.5460 XXZZ= -115.2264 YYZZ= -55.5369 XXYZ= 3.9655 YYXZ= -7.1756 ZZXY= -3.9560 N-N= 3.666769010130D+02 E-N=-1.689706400303D+03 KE= 4.112059677316D+02 B after Tr= -0.046266 -0.156157 0.131801 Rot= 0.997725 -0.049454 -0.024466 -0.038738 Ang= -7.73 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 N,1,B9,2,A8,3,D7,0 O,10,B10,1,A9,2,D8,0 O,10,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.49083557 B2=1.29816937 B3=1.43776418 B4=1.49866864 B5=1.0812535 B6=1.08096143 B7=1.02034737 B8=1.08375434 B9=1.56373692 B10=1.21607065 B11=1.20962148 B12=1.10188969 A1=107.6144735 A2=112.33524668 A3=103.692864 A4=124.51798719 A5=132.35988326 A6=124.14035404 A7=124.11492547 A8=112.03051146 A9=114.75838782 A10=115.51903747 A11=109.79016602 D1=-2.17755859 D2=3.57988443 D3=177.84843322 D4=-178.10135713 D5=179.47132367 D6=177.40226849 D7=130.01295636 D8=35.40988876 D9=-147.14950379 D10=-116.32142821 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H5N2O2(1+)\BESSELMAN\07-Ap r-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H5O2N2(+1) 3 -position pyrrole nitration arenium\\1,1\C,0.1663959274,0.0312850503,0 .0154574498\C,0.1715597347,0.0401057503,1.5062579789\N,1.3847010149,0. 2923821952,1.8934123962\C,2.2949771375,0.4228199642,0.788175228\C,1.60 67915839,0.2337175391,-0.3454984024\H,1.9887284231,0.2486441217,-1.356 9382565\H,3.3385215981,0.6284765532,0.9810428768\H,1.6707746119,0.3644 349391,2.870182105\H,-0.6580767994,-0.1342485965,2.1814077748\N,-0.524 1165287,-1.2477708293,-0.5611548634\O,-1.4695303983,-1.6525723018,0.08 78106265\O,-0.0727082781,-1.6575979697,-1.6058827868\H,-0.4728966777,0 .8463447369,-0.3602333304\\Version=EM64L-G09RevD.01\State=1-A\HF=-414. 9739988\RMSD=3.741e-09\RMSF=2.644e-05\Dipole=1.4517245,1.8820008,2.086 5443\Quadrupole=0.9008445,-5.7498727,4.8490282,1.1621725,2.9244299,1.4 207776\PG=C01 [X(C4H5N2O2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 47 minutes 12.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 07:13:24 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" ------------------------------------------------- C4H5O2N2(+1) 3-position pyrrole nitration arenium ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1182122215,0.0258020569,0.0804322733 C,0,0.1233760288,0.0346227569,1.5712328023 N,0,1.336517309,0.2868992018,1.9583872197 C,0,2.2467934315,0.4173369708,0.8531500515 C,0,1.558607878,0.2282345457,-0.2805235789 H,0,1.9405447172,0.2431611283,-1.291963433 H,0,3.2903378922,0.6229935599,1.0460177003 H,0,1.622590906,0.3589519457,2.9351569285 H,0,-0.7062605053,-0.1397315899,2.2463825983 N,0,-0.5723002346,-1.2532538227,-0.4961800399 O,0,-1.5177141043,-1.6580552952,0.15278545 O,0,-0.120891984,-1.6630809631,-1.5409079633 H,0,-0.5210803836,0.8408617435,-0.2952585069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4987 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5637 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1019 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2982 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0838 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4378 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0203 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3396 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0813 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.2161 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.2096 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.6929 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.0305 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.7902 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 116.4925 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 112.0606 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 102.892 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6145 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 128.2691 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 124.1149 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3352 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 124.1404 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 123.5026 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.2094 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 119.4266 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 132.3599 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 107.9981 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 124.518 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 127.4604 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 114.7584 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 115.519 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 129.6617 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 3.5799 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) -175.977 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 130.013 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -49.544 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -116.3214 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,9) 64.1217 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -3.8007 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 177.8484 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,4) -127.3604 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) 54.2887 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,4) 114.5422 calculate D2E/DX2 analytically ! ! D12 D(13,1,5,6) -63.8087 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 35.4099 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) -147.1495 calculate D2E/DX2 analytically ! ! D15 D(5,1,10,11) 154.5539 calculate D2E/DX2 analytically ! ! D16 D(5,1,10,12) -28.0055 calculate D2E/DX2 analytically ! ! D17 D(13,1,10,11) -82.4497 calculate D2E/DX2 analytically ! ! D18 D(13,1,10,12) 94.9909 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -2.1776 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) 179.4713 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 177.4023 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,8) -0.9488 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.3289 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,7) -179.6752 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,5) 178.0345 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,7) -1.3119 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 2.6691 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -179.0427 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,1) -178.1014 calculate D2E/DX2 analytically ! ! D30 D(7,4,5,6) 0.1868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118212 0.025802 0.080432 2 6 0 0.123376 0.034623 1.571233 3 7 0 1.336517 0.286899 1.958387 4 6 0 2.246793 0.417337 0.853150 5 6 0 1.558608 0.228235 -0.280524 6 1 0 1.940545 0.243161 -1.291963 7 1 0 3.290338 0.622994 1.046018 8 1 0 1.622591 0.358952 2.935157 9 1 0 -0.706261 -0.139732 2.246383 10 7 0 -0.572300 -1.253254 -0.496180 11 8 0 -1.517714 -1.658055 0.152785 12 8 0 -0.120892 -1.663081 -1.540908 13 1 0 -0.521080 0.840862 -0.295259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490836 0.000000 3 N 2.253698 1.298169 0.000000 4 C 2.298097 2.273986 1.437764 0.000000 5 C 1.498669 2.350825 2.250664 1.339617 0.000000 6 H 2.291639 3.397570 3.306288 2.173853 1.081253 7 H 3.369180 3.263691 2.182382 1.080961 2.216853 8 H 3.244009 2.052590 1.020347 2.174348 3.218972 9 H 2.323467 1.083754 2.106632 3.312393 3.413251 10 N 1.563737 2.533138 3.469950 3.543847 2.604244 11 O 2.348801 2.751423 3.897394 4.355374 3.634502 12 O 2.353347 3.553489 4.262808 3.957978 2.826015 13 H 1.101890 2.132870 2.972619 3.026440 2.168094 6 7 8 9 10 6 H 0.000000 7 H 2.726237 0.000000 8 H 4.240642 2.533761 0.000000 9 H 4.435322 4.242101 2.479243 0.000000 10 N 3.030993 4.562746 4.380734 2.963027 0.000000 11 O 4.202556 5.396148 4.655258 2.710519 1.216071 12 O 2.818733 4.853330 5.211862 4.123933 1.209621 13 H 2.722180 4.046406 3.906808 2.730530 2.104356 11 12 13 11 O 0.000000 12 O 2.195389 0.000000 13 H 2.727381 2.825159 0.000000 Stoichiometry C4H5N2O2(1+) Framework group C1[X(C4H5N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032577 0.035304 0.586792 2 6 0 0.777479 -1.146645 0.175212 3 7 0 1.923852 -0.708946 -0.248452 4 6 0 2.002685 0.726486 -0.226368 5 6 0 0.836832 1.202786 0.230251 6 1 0 0.554664 2.238645 0.358652 7 1 0 2.907518 1.213894 -0.561312 8 1 0 2.677065 -1.309252 -0.585218 9 1 0 0.498236 -2.193499 0.200564 10 7 0 -1.463829 0.013451 -0.042742 11 8 0 -1.953388 -1.093915 -0.156318 12 8 0 -1.937271 1.096812 -0.298408 13 1 0 -0.238887 -0.012075 1.668158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915561 1.7144144 1.3272835 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.6769010130 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "/scratch/webmo-13362/359439/Gau-2637.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452638. 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) = -414.973998768 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 130 NOA= 29 NOB= 29 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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 canonical form, NReq=37385020. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.97D-15 2.38D-09 XBig12= 9.55D+01 5.42D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.97D-15 2.38D-09 XBig12= 7.67D+01 2.98D+00. 39 vectors produced by pass 2 Test12= 6.97D-15 2.38D-09 XBig12= 4.95D-01 1.21D-01. 39 vectors produced by pass 3 Test12= 6.97D-15 2.38D-09 XBig12= 1.93D-03 7.66D-03. 39 vectors produced by pass 4 Test12= 6.97D-15 2.38D-09 XBig12= 3.43D-06 3.47D-04. 36 vectors produced by pass 5 Test12= 6.97D-15 2.38D-09 XBig12= 3.96D-09 9.51D-06. 4 vectors produced by pass 6 Test12= 6.97D-15 2.38D-09 XBig12= 3.07D-12 2.58D-07. 1 vectors produced by pass 7 Test12= 6.97D-15 2.38D-09 XBig12= 2.29D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 236 with 42 vectors. Isotropic polarizability for W= 0.000000 56.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37619 -19.37266 -14.76709 -14.66567 -10.50937 Alpha occ. eigenvalues -- -10.47217 -10.45526 -10.42391 -1.41989 -1.25539 Alpha occ. eigenvalues -- -1.24950 -1.04700 -0.98972 -0.90567 -0.82604 Alpha occ. eigenvalues -- -0.79852 -0.79320 -0.74106 -0.72760 -0.69133 Alpha occ. eigenvalues -- -0.68160 -0.65976 -0.65454 -0.62734 -0.61267 Alpha occ. eigenvalues -- -0.49948 -0.49134 -0.48399 -0.47219 Alpha virt. eigenvalues -- -0.30698 -0.24228 -0.18916 -0.13755 -0.07836 Alpha virt. eigenvalues -- -0.07384 -0.06001 -0.04825 -0.03956 -0.02111 Alpha virt. eigenvalues -- 0.01425 0.08762 0.10080 0.13918 0.16913 Alpha virt. eigenvalues -- 0.23236 0.29290 0.30774 0.31657 0.34210 Alpha virt. eigenvalues -- 0.34835 0.35931 0.37415 0.39853 0.40497 Alpha virt. eigenvalues -- 0.43957 0.47285 0.48525 0.53639 0.56928 Alpha virt. eigenvalues -- 0.59238 0.61409 0.62858 0.63287 0.64336 Alpha virt. eigenvalues -- 0.66384 0.67466 0.68179 0.71270 0.74458 Alpha virt. eigenvalues -- 0.77943 0.81955 0.85931 0.86454 0.89098 Alpha virt. eigenvalues -- 0.92825 0.97318 1.03492 1.09923 1.11471 Alpha virt. eigenvalues -- 1.15626 1.18149 1.20296 1.22946 1.26462 Alpha virt. eigenvalues -- 1.28102 1.36428 1.39880 1.46937 1.48631 Alpha virt. eigenvalues -- 1.52513 1.59527 1.62420 1.63728 1.66924 Alpha virt. eigenvalues -- 1.68026 1.73531 1.77297 1.80630 1.82838 Alpha virt. eigenvalues -- 1.86588 1.91409 1.93121 1.94810 1.99914 Alpha virt. eigenvalues -- 2.01759 2.04571 2.06330 2.19329 2.24509 Alpha virt. eigenvalues -- 2.29947 2.32222 2.32404 2.39822 2.46861 Alpha virt. eigenvalues -- 2.53355 2.59165 2.63895 2.68778 2.71518 Alpha virt. eigenvalues -- 2.76055 2.77958 2.89021 3.46238 3.59831 Alpha virt. eigenvalues -- 3.66138 3.74848 3.88779 3.97580 4.11898 Alpha virt. eigenvalues -- 4.30884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328276 0.334512 -0.068570 -0.045469 0.373364 -0.029123 2 C 0.334512 4.870586 0.442800 -0.065881 -0.103892 0.003798 3 N -0.068570 0.442800 6.600272 0.274265 -0.022940 0.003196 4 C -0.045469 -0.065881 0.274265 4.813949 0.613630 -0.026695 5 C 0.373364 -0.103892 -0.022940 0.613630 4.915726 0.371936 6 H -0.029123 0.003798 0.003196 -0.026695 0.371936 0.415561 7 H 0.003853 0.004020 -0.038015 0.372446 -0.026509 -0.001249 8 H 0.005292 -0.029045 0.310398 -0.018904 0.003466 -0.000067 9 H -0.024233 0.361612 -0.030459 0.002886 0.002638 -0.000041 10 N 0.177402 -0.019932 0.000941 0.001840 -0.030256 -0.001224 11 O -0.109224 0.010696 0.000462 0.000099 0.003876 0.000013 12 O -0.105215 0.003356 0.000069 0.000384 0.009729 0.002859 13 H 0.347713 -0.022950 0.000551 0.000641 -0.020028 -0.000402 7 8 9 10 11 12 1 C 0.003853 0.005292 -0.024233 0.177402 -0.109224 -0.105215 2 C 0.004020 -0.029045 0.361612 -0.019932 0.010696 0.003356 3 N -0.038015 0.310398 -0.030459 0.000941 0.000462 0.000069 4 C 0.372446 -0.018904 0.002886 0.001840 0.000099 0.000384 5 C -0.026509 0.003466 0.002638 -0.030256 0.003876 0.009729 6 H -0.001249 -0.000067 -0.000041 -0.001224 0.000013 0.002859 7 H 0.425624 -0.001175 -0.000066 -0.000020 0.000001 0.000000 8 H -0.001175 0.308197 -0.002287 -0.000041 0.000004 0.000003 9 H -0.000066 -0.002287 0.388835 -0.001372 0.004942 0.000018 10 N -0.000020 -0.000041 -0.001372 5.802545 0.277888 0.314821 11 O 0.000001 0.000004 0.004942 0.277888 8.198274 -0.083126 12 O 0.000000 0.000003 0.000018 0.314821 -0.083126 8.140404 13 H -0.000114 -0.000145 0.000229 -0.020484 -0.000275 -0.001402 13 1 C 0.347713 2 C -0.022950 3 N 0.000551 4 C 0.000641 5 C -0.020028 6 H -0.000402 7 H -0.000114 8 H -0.000145 9 H 0.000229 10 N -0.020484 11 O -0.000275 12 O -0.001402 13 H 0.408114 Mulliken charges: 1 1 C -0.188580 2 C 0.210319 3 N -0.472968 4 C 0.076808 5 C -0.090740 6 H 0.261438 7 H 0.261203 8 H 0.424306 9 H 0.297298 10 N 0.497891 11 O -0.303630 12 O -0.281899 13 H 0.308553 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119974 2 C 0.507617 3 N -0.048662 4 C 0.338012 5 C 0.170698 10 N 0.497891 11 O -0.303630 12 O -0.281899 APT charges: 1 1 C -0.227476 2 C 0.279589 3 N -0.249879 4 C 0.048461 5 C -0.008725 6 H 0.151726 7 H 0.151952 8 H 0.328746 9 H 0.164876 10 N 1.307309 11 O -0.565629 12 O -0.554392 13 H 0.173442 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054034 2 C 0.444465 3 N 0.078867 4 C 0.200414 5 C 0.143000 10 N 1.307309 11 O -0.565629 12 O -0.554392 Electronic spatial extent (au): = 835.9078 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7831 Y= -1.7515 Z= 0.9897 Tot= 8.0390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5949 YY= -33.1985 ZZ= -39.9344 XY= -3.4989 XZ= -5.2719 YZ= 0.9567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3144 YY= 0.7108 ZZ= -6.0252 XY= -3.4989 XZ= -5.2719 YZ= 0.9567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.2789 YYY= -6.7928 ZZZ= 1.9262 XYY= 15.8932 XXY= -6.8490 XXZ= -10.5582 XZZ= -4.2923 YZZ= -1.9930 YYZ= -0.2384 XYZ= 1.0784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -529.2599 YYYY= -213.1371 ZZZZ= -60.7858 XXXY= -22.8381 XXXZ= -41.6233 YYYX= -12.6891 YYYZ= 3.4466 ZZZX= -2.4132 ZZZY= 0.4968 XXYY= -129.5460 XXZZ= -115.2263 YYZZ= -55.5369 XXYZ= 3.9655 YYXZ= -7.1756 ZZXY= -3.9560 N-N= 3.666769010130D+02 E-N=-1.689706403499D+03 KE= 4.112059686487D+02 Exact polarizability: 74.094 -0.694 63.849 -4.697 -0.245 31.656 Approx polarizability: 117.918 -5.575 129.251 -9.634 -1.794 50.481 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5330 -0.0012 -0.0008 -0.0002 1.2134 2.8890 Low frequencies --- 45.9270 135.3623 205.7151 Diagonal vibrational polarizability: 28.0681767 5.5910921 22.4073990 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.8940 135.3610 205.7142 Red. masses -- 7.1905 4.9670 4.8784 Frc consts -- 0.0089 0.0536 0.1216 IR Inten -- 1.1261 7.1710 3.2435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.01 0.01 0.01 0.28 0.00 -0.18 0.00 2 6 0.00 0.00 0.20 -0.04 0.00 0.19 0.18 -0.09 0.08 3 7 0.00 -0.07 0.14 -0.17 0.00 -0.15 0.12 0.07 0.07 4 6 0.00 -0.07 -0.13 -0.17 0.01 -0.18 -0.12 0.08 -0.09 5 6 0.00 0.01 -0.22 -0.03 0.00 0.17 -0.18 -0.08 -0.08 6 1 -0.01 0.03 -0.42 0.01 0.00 0.24 -0.39 -0.12 -0.22 7 1 0.00 -0.13 -0.22 -0.26 0.01 -0.44 -0.23 0.20 -0.19 8 1 0.01 -0.14 0.26 -0.26 0.00 -0.36 0.24 0.16 0.17 9 1 0.01 0.00 0.39 -0.02 0.00 0.27 0.39 -0.15 0.21 10 7 0.00 0.02 0.00 0.09 0.00 0.01 0.00 -0.03 0.00 11 8 0.16 -0.01 -0.35 0.13 -0.01 -0.12 -0.23 0.09 -0.05 12 8 -0.16 0.04 0.36 0.15 -0.01 -0.10 0.22 0.09 0.06 13 1 0.01 0.27 0.00 -0.14 0.02 0.24 0.00 -0.18 0.00 4 5 6 A A A Frequencies -- 365.3136 461.4305 575.7300 Red. masses -- 6.3585 5.1849 3.2895 Frc consts -- 0.5000 0.6504 0.6424 IR Inten -- 5.5250 2.1378 0.4478 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.10 0.01 0.12 0.02 0.03 0.03 0.08 2 6 0.21 0.03 0.18 -0.07 0.14 0.09 -0.10 0.08 -0.18 3 7 0.13 0.01 -0.09 -0.10 0.03 -0.09 0.07 0.00 0.21 4 6 0.14 -0.01 -0.11 0.12 0.02 0.11 -0.01 0.01 -0.18 5 6 0.23 -0.02 0.18 0.07 0.13 -0.13 0.09 0.05 0.07 6 1 0.35 -0.01 0.32 0.21 0.16 -0.04 0.13 0.06 0.00 7 1 0.08 0.01 -0.25 0.27 -0.08 0.35 -0.12 -0.03 -0.54 8 1 0.08 -0.01 -0.18 -0.26 -0.03 -0.31 0.08 -0.06 0.33 9 1 0.31 0.00 0.34 -0.24 0.18 -0.06 -0.26 0.11 -0.44 10 7 -0.21 -0.01 -0.10 -0.01 -0.20 0.02 -0.05 -0.04 0.13 11 8 -0.25 0.03 -0.06 -0.23 -0.10 -0.10 -0.06 -0.03 -0.08 12 8 -0.25 -0.03 -0.05 0.23 -0.09 0.09 0.05 -0.05 -0.03 13 1 -0.18 0.02 0.04 0.03 0.39 0.03 0.18 -0.21 0.11 7 8 9 A A A Frequencies -- 585.1723 697.3253 755.8934 Red. masses -- 4.5033 1.6686 1.3593 Frc consts -- 0.9086 0.4781 0.4576 IR Inten -- 1.5357 136.3287 3.8883 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.22 -0.04 0.00 -0.12 -0.01 0.01 -0.02 2 6 0.06 -0.03 -0.03 -0.01 -0.01 0.00 0.04 -0.01 0.04 3 7 0.05 0.00 -0.08 -0.04 0.01 -0.06 0.05 -0.02 0.06 4 6 0.07 -0.01 0.14 -0.01 0.00 -0.03 -0.07 -0.01 -0.10 5 6 -0.08 -0.06 -0.18 0.03 0.03 0.04 -0.05 -0.01 -0.05 6 1 -0.18 -0.06 -0.41 0.15 0.03 0.32 0.25 -0.02 0.65 7 1 0.09 0.04 0.28 0.10 -0.03 0.21 0.14 0.01 0.49 8 1 -0.04 0.03 -0.33 0.20 -0.02 0.52 -0.06 0.02 -0.25 9 1 0.05 -0.03 -0.22 0.23 -0.06 0.57 -0.12 0.02 -0.34 10 7 -0.12 0.07 0.29 -0.05 0.00 0.14 -0.01 0.01 0.02 11 8 0.02 0.06 -0.12 0.01 -0.02 -0.04 0.01 0.00 0.00 12 8 -0.07 -0.01 -0.15 0.03 0.00 -0.04 0.00 0.01 -0.01 13 1 0.42 0.08 0.29 0.25 -0.08 -0.06 0.03 0.18 -0.01 10 11 12 A A A Frequencies -- 799.7331 851.6960 870.8499 Red. masses -- 8.1226 4.9513 2.3859 Frc consts -- 3.0608 2.1161 1.0661 IR Inten -- 127.1236 3.4332 57.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.01 0.04 0.19 0.01 -0.05 -0.01 0.17 2 6 -0.02 -0.17 -0.03 0.11 0.14 -0.07 -0.04 0.17 -0.06 3 7 -0.08 -0.05 0.02 0.22 -0.25 -0.12 0.02 0.02 -0.06 4 6 -0.10 0.04 0.01 -0.23 -0.15 0.11 0.04 0.00 -0.07 5 6 -0.03 0.19 -0.01 -0.14 0.13 0.07 -0.03 -0.17 -0.06 6 1 -0.10 0.15 0.22 0.13 0.25 -0.18 0.03 -0.17 0.05 7 1 0.08 -0.13 0.24 -0.40 0.07 0.04 0.17 0.14 0.49 8 1 0.11 0.07 0.24 0.33 -0.22 0.04 0.18 -0.17 0.64 9 1 -0.11 -0.15 0.11 -0.27 0.25 0.28 -0.01 0.17 0.12 10 7 0.39 -0.01 0.00 -0.02 -0.02 -0.01 0.06 0.00 -0.08 11 8 -0.17 0.31 -0.05 -0.02 -0.02 -0.01 -0.01 0.03 0.02 12 8 -0.16 -0.31 -0.01 0.02 0.01 0.01 -0.01 -0.03 0.02 13 1 0.43 -0.02 0.06 0.00 -0.12 -0.01 -0.12 -0.08 0.16 13 14 15 A A A Frequencies -- 900.9717 926.0210 944.5340 Red. masses -- 4.0108 1.3151 2.1295 Frc consts -- 1.9182 0.6644 1.1193 IR Inten -- 13.1950 9.7463 66.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 0.19 -0.01 0.01 0.04 0.22 -0.03 -0.07 2 6 -0.03 -0.19 -0.08 0.02 -0.03 0.01 -0.06 0.06 0.05 3 7 -0.08 -0.01 0.00 -0.01 0.02 -0.04 -0.02 -0.08 0.00 4 6 -0.05 0.03 -0.03 0.02 -0.02 0.10 0.04 0.13 0.03 5 6 0.01 0.21 -0.06 -0.03 0.00 -0.10 -0.06 -0.07 -0.01 6 1 -0.02 0.22 -0.09 0.28 0.01 0.50 -0.45 -0.22 0.35 7 1 0.26 -0.23 0.44 -0.24 0.00 -0.56 -0.06 0.20 -0.17 8 1 0.24 0.14 0.45 0.19 0.05 0.36 -0.11 -0.23 0.05 9 1 0.09 -0.24 -0.02 0.01 -0.04 -0.25 -0.48 0.18 0.17 10 7 -0.12 0.00 -0.14 0.00 0.00 -0.02 -0.05 0.00 -0.02 11 8 0.02 -0.12 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 12 8 0.01 0.13 0.02 0.00 0.01 0.00 0.00 0.03 -0.01 13 1 0.05 -0.11 0.14 -0.02 0.20 0.04 0.29 -0.02 -0.05 16 17 18 A A A Frequencies -- 975.2055 994.8974 1064.5916 Red. masses -- 1.4094 4.3405 1.4570 Frc consts -- 0.7897 2.5313 0.9729 IR Inten -- 2.9780 20.9473 6.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.23 0.02 -0.08 -0.02 -0.12 -0.01 2 6 -0.05 0.03 -0.11 -0.01 0.13 0.03 0.03 0.07 0.09 3 7 0.02 0.01 0.08 -0.06 0.25 0.03 -0.02 0.01 -0.02 4 6 0.01 -0.02 0.04 -0.13 -0.33 0.03 0.01 -0.01 0.01 5 6 -0.03 0.00 -0.08 -0.02 -0.13 0.03 -0.01 0.08 -0.06 6 1 0.22 0.02 0.32 -0.01 -0.12 -0.11 0.23 0.14 0.01 7 1 -0.05 -0.02 -0.13 -0.08 -0.44 0.07 0.08 -0.15 -0.02 8 1 -0.21 0.03 -0.45 0.12 0.52 0.02 -0.05 -0.06 0.02 9 1 0.28 -0.03 0.64 -0.01 0.15 -0.08 -0.24 0.14 -0.15 10 7 0.01 0.00 -0.04 -0.04 0.00 -0.03 0.00 0.01 0.01 11 8 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.08 -0.21 0.05 0.40 0.00 -0.04 -0.05 -0.87 -0.04 19 20 21 A A A Frequencies -- 1142.8044 1176.3443 1222.0049 Red. masses -- 1.1670 1.3491 1.2044 Frc consts -- 0.8980 1.0999 1.0597 IR Inten -- 7.1154 93.5856 15.4362 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.09 0.00 -0.01 0.08 0.02 -0.02 2 6 -0.03 -0.05 0.02 -0.03 -0.03 -0.03 0.01 0.06 0.01 3 7 -0.02 0.02 0.01 0.01 0.02 0.00 -0.05 -0.03 0.02 4 6 -0.04 0.04 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 5 6 0.03 -0.06 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 6 1 0.62 0.12 -0.29 0.07 0.00 0.02 0.00 0.01 0.00 7 1 -0.29 0.58 0.13 -0.02 0.06 0.04 -0.12 0.19 0.06 8 1 -0.01 0.04 0.00 0.10 0.14 0.01 -0.33 -0.44 0.13 9 1 -0.16 -0.02 0.04 -0.16 0.01 0.15 0.68 -0.12 -0.32 10 7 0.00 0.00 -0.01 -0.05 0.00 0.06 -0.03 0.00 0.01 11 8 0.00 -0.01 0.00 0.03 0.05 -0.01 0.01 0.02 0.00 12 8 0.00 0.01 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 13 1 0.18 -0.04 0.01 -0.91 0.00 -0.22 -0.11 -0.10 -0.07 22 23 24 A A A Frequencies -- 1273.1341 1331.9913 1381.2454 Red. masses -- 1.9750 1.8104 6.2640 Frc consts -- 1.8861 1.8924 7.0411 IR Inten -- 12.0773 9.1459 173.0371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.26 0.01 0.03 0.11 -0.02 0.10 0.00 -0.01 2 6 -0.01 -0.09 0.04 0.06 -0.03 -0.02 0.08 0.02 -0.04 3 7 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.04 0.05 0.02 4 6 0.05 -0.02 -0.01 -0.01 0.14 0.01 -0.04 -0.02 0.01 5 6 0.01 -0.06 -0.03 -0.12 -0.13 0.05 0.01 -0.04 -0.01 6 1 -0.33 -0.19 0.18 0.49 0.06 -0.21 0.05 -0.04 0.01 7 1 -0.07 0.25 0.04 0.36 -0.66 -0.17 -0.03 -0.05 0.02 8 1 0.17 0.28 -0.08 -0.11 -0.12 0.04 -0.26 -0.27 0.10 9 1 0.06 -0.13 -0.11 -0.01 -0.01 -0.02 -0.12 0.09 0.09 10 7 0.02 0.00 0.00 -0.02 0.00 0.00 0.34 0.03 0.18 11 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.17 -0.28 -0.05 12 8 0.01 0.00 0.00 0.01 -0.02 0.01 -0.15 0.25 -0.08 13 1 0.01 -0.72 -0.02 0.04 -0.10 -0.03 -0.64 0.03 -0.16 25 26 27 A A A Frequencies -- 1472.9231 1582.8684 1683.1104 Red. masses -- 1.6961 6.5122 4.8228 Frc consts -- 2.1681 9.6132 8.0496 IR Inten -- 31.8013 11.5359 27.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.02 -0.07 0.01 0.03 0.01 -0.01 0.00 2 6 0.10 -0.11 -0.05 0.37 0.08 -0.14 0.23 0.07 -0.09 3 7 0.02 0.13 0.00 -0.26 -0.10 0.10 -0.24 -0.11 0.09 4 6 0.03 -0.08 -0.01 -0.25 0.11 0.10 0.27 -0.12 -0.11 5 6 -0.03 0.03 0.01 0.34 -0.08 -0.13 -0.25 0.06 0.10 6 1 -0.12 0.01 0.05 -0.28 -0.33 0.11 0.11 0.23 -0.04 7 1 -0.06 0.11 0.03 -0.21 -0.11 0.07 0.05 0.51 -0.01 8 1 -0.51 -0.61 0.17 -0.06 0.23 0.04 0.16 0.50 -0.03 9 1 -0.45 0.03 0.19 -0.29 0.30 0.13 -0.07 0.20 0.05 10 7 -0.03 0.00 -0.02 -0.06 -0.01 -0.02 0.00 -0.06 0.00 11 8 0.01 0.02 0.00 0.02 0.03 0.01 0.01 0.03 0.00 12 8 0.02 -0.02 0.01 0.02 -0.03 0.01 -0.01 0.03 -0.01 13 1 0.03 -0.02 0.03 -0.03 0.00 0.01 -0.01 0.12 -0.01 28 29 30 A A A Frequencies -- 1733.9818 3047.9758 3279.9624 Red. masses -- 14.0033 1.0818 1.1002 Frc consts -- 24.8067 5.9213 6.9735 IR Inten -- 246.1591 38.4133 49.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.02 0.00 0.08 0.00 0.00 0.00 2 6 0.06 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.09 0.00 3 7 -0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.06 0.00 0.00 0.01 0.00 -0.02 0.06 0.01 7 1 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.11 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.01 9 1 0.03 0.05 -0.03 -0.01 -0.01 0.00 0.25 0.96 -0.02 10 7 -0.02 0.81 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.14 -0.32 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.16 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.06 0.01 0.20 0.03 -0.98 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 3290.4841 3308.2885 3543.9393 Red. masses -- 1.0921 1.1098 1.0833 Frc consts -- 6.9669 7.1565 8.0161 IR Inten -- 24.4676 18.1599 190.6470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 0.03 4 6 0.04 0.02 -0.02 -0.07 -0.03 0.02 0.00 0.00 0.00 5 6 0.02 -0.07 -0.01 0.02 -0.05 -0.01 0.00 0.00 0.00 6 1 -0.21 0.76 0.09 -0.16 0.57 0.07 0.00 0.00 0.00 7 1 -0.50 -0.27 0.19 0.67 0.36 -0.25 0.01 0.01 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.74 -0.59 -0.33 9 1 -0.01 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.01 0.00 0.00 0.01 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 113.03510 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.056548 1052.686708 1359.725514 X 0.999929 0.001036 -0.011844 Y -0.000979 0.999988 0.004888 Z 0.011849 -0.004876 0.999918 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22036 0.08228 0.06370 Rotational constants (GHZ): 4.59156 1.71441 1.32728 Zero-point vibrational energy 254968.4 (Joules/Mol) 60.93892 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.03 194.75 295.98 525.60 663.89 (Kelvin) 828.35 841.93 1003.29 1087.56 1150.64 1225.40 1252.96 1296.30 1332.34 1358.97 1403.10 1431.43 1531.71 1644.24 1692.49 1758.19 1831.75 1916.44 1987.30 2119.21 2277.39 2421.62 2494.81 4385.35 4719.13 4734.27 4759.88 5098.93 Zero-point correction= 0.097112 (Hartree/Particle) Thermal correction to Energy= 0.103713 Thermal correction to Enthalpy= 0.104657 Thermal correction to Gibbs Free Energy= 0.065385 Sum of electronic and zero-point Energies= -414.876886 Sum of electronic and thermal Energies= -414.870286 Sum of electronic and thermal Enthalpies= -414.869342 Sum of electronic and thermal Free Energies= -414.908614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.081 23.820 82.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.083 Rotational 0.889 2.981 27.822 Vibrational 63.303 17.858 14.750 Vibration 1 0.595 1.979 4.987 Vibration 2 0.613 1.918 2.868 Vibration 3 0.640 1.832 2.081 Vibration 4 0.739 1.544 1.099 Vibration 5 0.819 1.336 0.762 Vibration 6 0.932 1.084 0.493 Vibration 7 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.841419D-30 -30.074988 -69.250219 Total V=0 0.392189D+15 14.593495 33.602765 Vib (Bot) 0.663419D-43 -43.178212 -99.421508 Vib (Bot) 1 0.450608D+01 0.653799 1.505428 Vib (Bot) 2 0.150402D+01 0.177255 0.408144 Vib (Bot) 3 0.967139D+00 -0.014511 -0.033413 Vib (Bot) 4 0.499951D+00 -0.301072 -0.693244 Vib (Bot) 5 0.368174D+00 -0.433947 -0.999200 Vib (Bot) 6 0.265807D+00 -0.575433 -1.324983 Vib (Bot) 7 0.259055D+00 -0.586607 -1.350713 Vib (V=0) 0.309222D+02 1.490271 3.431476 Vib (V=0) 1 0.503374D+01 0.701890 1.616162 Vib (V=0) 2 0.208496D+01 0.319097 0.734748 Vib (V=0) 3 0.158874D+01 0.201053 0.462942 Vib (V=0) 4 0.120707D+01 0.081733 0.188198 Vib (V=0) 5 0.112093D+01 0.049578 0.114157 Vib (V=0) 6 0.106626D+01 0.027864 0.064160 Vib (V=0) 7 0.106312D+01 0.026584 0.061213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472362D+08 7.674275 17.670672 Rotational 0.268503D+06 5.428949 12.500617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043479 0.000065501 0.000036645 2 6 0.000036984 0.000012068 -0.000011346 3 7 -0.000015685 -0.000005558 -0.000051101 4 6 -0.000034305 -0.000017756 0.000059882 5 6 0.000004997 0.000019751 -0.000010125 6 1 -0.000004464 -0.000016156 0.000001465 7 1 0.000002305 -0.000000724 -0.000009851 8 1 -0.000010956 0.000011999 -0.000001005 9 1 0.000014294 0.000003069 0.000011018 10 7 -0.000046647 -0.000060123 0.000012875 11 8 0.000028993 0.000002968 -0.000037434 12 8 -0.000006193 -0.000000704 0.000001568 13 1 -0.000012800 -0.000014336 -0.000002591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065501 RMS 0.000026438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063411 RMS 0.000015399 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 --- 0.00128 0.00677 0.01023 0.01214 0.01604 Eigenvalues --- 0.02129 0.03909 0.04539 0.04798 0.05203 Eigenvalues --- 0.07596 0.09670 0.10331 0.11026 0.11565 Eigenvalues --- 0.12021 0.13699 0.20608 0.21466 0.22579 Eigenvalues --- 0.25209 0.30535 0.32461 0.33454 0.35462 Eigenvalues --- 0.37717 0.38125 0.38198 0.44622 0.53868 Eigenvalues --- 0.61851 0.67174 0.83473 Angle between quadratic step and forces= 66.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040613 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81727 -0.00001 0.00000 -0.00009 -0.00009 2.81718 R2 2.83207 -0.00001 0.00000 -0.00005 -0.00005 2.83202 R3 2.95503 0.00006 0.00000 0.00066 0.00066 2.95569 R4 2.08227 0.00000 0.00000 -0.00004 -0.00004 2.08223 R5 2.45318 -0.00005 0.00000 -0.00004 -0.00004 2.45314 R6 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R7 2.71698 -0.00005 0.00000 -0.00019 -0.00019 2.71679 R8 1.92818 0.00000 0.00000 -0.00001 -0.00001 1.92817 R9 2.53151 0.00000 0.00000 0.00003 0.00003 2.53154 R10 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R11 2.04327 0.00000 0.00000 -0.00001 -0.00001 2.04326 R12 2.29804 -0.00004 0.00000 -0.00013 -0.00013 2.29791 R13 2.28585 0.00000 0.00000 -0.00003 -0.00003 2.28582 A1 1.80978 -0.00001 0.00000 0.00000 0.00000 1.80978 A2 1.95530 0.00002 0.00000 0.00007 0.00007 1.95537 A3 1.91620 0.00000 0.00000 0.00018 0.00018 1.91638 A4 2.03318 -0.00001 0.00000 -0.00033 -0.00033 2.03285 A5 1.95583 0.00001 0.00000 0.00042 0.00042 1.95625 A6 1.79580 -0.00001 0.00000 -0.00030 -0.00030 1.79551 A7 1.87823 0.00001 0.00000 0.00000 0.00000 1.87823 A8 2.23872 0.00002 0.00000 0.00021 0.00021 2.23893 A9 2.16621 -0.00002 0.00000 -0.00021 -0.00021 2.16600 A10 1.96062 0.00001 0.00000 0.00003 0.00003 1.96065 A11 2.16666 -0.00001 0.00000 -0.00008 -0.00008 2.16658 A12 2.15553 0.00000 0.00000 0.00005 0.00005 2.15557 A13 1.88861 0.00000 0.00000 0.00000 0.00000 1.88861 A14 2.08439 0.00001 0.00000 0.00013 0.00013 2.08451 A15 2.31012 -0.00001 0.00000 -0.00013 -0.00013 2.30998 A16 1.88492 -0.00001 0.00000 -0.00002 -0.00002 1.88490 A17 2.17325 0.00000 0.00000 -0.00005 -0.00005 2.17320 A18 2.22460 0.00001 0.00000 0.00009 0.00009 2.22470 A19 2.00291 0.00003 0.00000 0.00011 0.00011 2.00302 A20 2.01619 -0.00001 0.00000 -0.00015 -0.00015 2.01603 A21 2.26302 -0.00002 0.00000 0.00004 0.00004 2.26306 D1 0.06248 0.00000 0.00000 -0.00014 -0.00014 0.06234 D2 -3.07138 0.00000 0.00000 -0.00016 -0.00016 -3.07154 D3 2.26915 -0.00001 0.00000 -0.00050 -0.00050 2.26865 D4 -0.86471 -0.00001 0.00000 -0.00053 -0.00053 -0.86523 D5 -2.03019 -0.00001 0.00000 -0.00072 -0.00072 -2.03091 D6 1.11913 -0.00001 0.00000 -0.00074 -0.00074 1.11839 D7 -0.06633 0.00000 0.00000 0.00027 0.00027 -0.06606 D8 3.10404 0.00000 0.00000 -0.00038 -0.00038 3.10366 D9 -2.22286 -0.00001 0.00000 0.00039 0.00039 -2.22247 D10 0.94752 -0.00001 0.00000 -0.00027 -0.00027 0.94725 D11 1.99914 0.00000 0.00000 0.00069 0.00069 1.99983 D12 -1.11367 0.00000 0.00000 0.00004 0.00004 -1.11363 D13 0.61802 0.00001 0.00000 -0.00044 -0.00044 0.61758 D14 -2.56824 0.00000 0.00000 -0.00060 -0.00060 -2.56884 D15 2.69748 0.00000 0.00000 -0.00063 -0.00063 2.69685 D16 -0.48879 -0.00001 0.00000 -0.00078 -0.00078 -0.48957 D17 -1.43902 0.00000 0.00000 -0.00051 -0.00051 -1.43953 D18 1.65790 0.00000 0.00000 -0.00067 -0.00067 1.65723 D19 -0.03801 -0.00001 0.00000 -0.00004 -0.00004 -0.03804 D20 3.13237 0.00000 0.00000 -0.00019 -0.00019 3.13218 D21 3.09625 -0.00001 0.00000 -0.00001 -0.00001 3.09624 D22 -0.01656 0.00000 0.00000 -0.00016 -0.00016 -0.01672 D23 -0.00574 0.00001 0.00000 0.00022 0.00022 -0.00552 D24 -3.13592 0.00000 0.00000 0.00025 0.00025 -3.13568 D25 3.10729 0.00000 0.00000 0.00037 0.00037 3.10766 D26 -0.02290 0.00000 0.00000 0.00039 0.00039 -0.02250 D27 0.04658 -0.00001 0.00000 -0.00030 -0.00030 0.04629 D28 -3.12488 0.00000 0.00000 0.00038 0.00038 -3.12450 D29 -3.10846 0.00000 0.00000 -0.00032 -0.00032 -3.10878 D30 0.00326 0.00000 0.00000 0.00035 0.00035 0.00361 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001516 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-6.394442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4987 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5637 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.1019 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2982 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0838 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4378 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0203 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3396 -DE/DX = 0.0 ! ! R10 R(4,7) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0813 -DE/DX = 0.0 ! ! R12 R(10,11) 1.2161 -DE/DX = 0.0 ! ! R13 R(10,12) 1.2096 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.6929 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.0305 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7902 -DE/DX = 0.0 ! ! A4 A(5,1,10) 116.4925 -DE/DX = 0.0 ! ! A5 A(5,1,13) 112.0606 -DE/DX = 0.0 ! ! A6 A(10,1,13) 102.892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6145 -DE/DX = 0.0 ! ! A8 A(1,2,9) 128.2691 -DE/DX = 0.0 ! ! A9 A(3,2,9) 124.1149 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3352 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.1404 -DE/DX = 0.0 ! ! A12 A(4,3,8) 123.5026 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2094 -DE/DX = 0.0 ! ! A14 A(3,4,7) 119.4266 -DE/DX = 0.0 ! ! A15 A(5,4,7) 132.3599 -DE/DX = 0.0 ! ! A16 A(1,5,4) 107.9981 -DE/DX = 0.0 ! ! A17 A(1,5,6) 124.518 -DE/DX = 0.0 ! ! A18 A(4,5,6) 127.4604 -DE/DX = 0.0 ! ! A19 A(1,10,11) 114.7584 -DE/DX = 0.0 ! ! A20 A(1,10,12) 115.519 -DE/DX = 0.0 ! ! A21 A(11,10,12) 129.6617 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 3.5799 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) -175.977 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 130.013 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -49.544 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -116.3214 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 64.1217 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -3.8007 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 177.8484 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -127.3604 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 54.2887 -DE/DX = 0.0 ! ! D11 D(13,1,5,4) 114.5422 -DE/DX = 0.0 ! ! D12 D(13,1,5,6) -63.8087 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 35.4099 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -147.1495 -DE/DX = 0.0 ! ! D15 D(5,1,10,11) 154.5539 -DE/DX = 0.0 ! ! D16 D(5,1,10,12) -28.0055 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) -82.4497 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) 94.9909 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.1776 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 179.4713 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 177.4023 -DE/DX = 0.0 ! ! D22 D(9,2,3,8) -0.9488 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.3289 -DE/DX = 0.0 ! ! D24 D(2,3,4,7) -179.6752 -DE/DX = 0.0 ! ! D25 D(8,3,4,5) 178.0345 -DE/DX = 0.0 ! ! D26 D(8,3,4,7) -1.3119 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 2.6691 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.0427 -DE/DX = 0.0 ! ! D29 D(7,4,5,1) -178.1014 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 07:14:35 2019.