Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378671/Gau-15977.inp" -scrdir="/scratch/webmo-13362/378671/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15978. 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 26-Apr-2019 ****************************************** ---------------------------------------------------------------------- #N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F REQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=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=-13/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=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=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=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; ------------------ Transition State 3 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.61106 B2 1.02989 B3 1.44403 B4 1.013 B5 1.0138 A1 98.83588 A2 41.12277 A3 108.48601 A4 117.57463 D1 -100.95905 D2 -143.01793 D3 -12.36222 Add virtual bond connecting atoms H4 and N1 Dist= 2.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6111 estimate D2E/DX2 ! ! R2 R(1,4) 1.0843 estimate D2E/DX2 ! ! R3 R(1,5) 1.013 estimate D2E/DX2 ! ! R4 R(1,6) 1.0138 estimate D2E/DX2 ! ! R5 R(2,3) 1.0299 estimate D2E/DX2 ! ! A1 A(2,1,4) 61.1458 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.486 estimate D2E/DX2 ! ! A3 A(2,1,6) 117.5746 estimate D2E/DX2 ! ! A4 A(4,1,5) 121.1614 estimate D2E/DX2 ! ! A5 A(4,1,6) 122.0555 estimate D2E/DX2 ! ! A6 A(5,1,6) 113.6365 estimate D2E/DX2 ! ! A7 A(1,2,3) 98.8359 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 100.9591 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -143.0179 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -12.3622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.611061 3 1 0 1.017668 0.000000 1.769256 4 1 0 -0.180545 -0.932380 0.523273 5 1 0 -0.767453 0.577941 -0.321194 6 1 0 0.877805 0.192391 -0.469292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611061 0.000000 3 H 2.041058 1.029890 0.000000 4 H 1.084317 1.444026 1.964057 0.000000 5 H 1.012998 2.157918 2.809031 1.827199 0.000000 6 H 1.013801 2.266147 2.251150 1.835865 1.696307 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711283 0.007320 0.030538 2 7 0 -0.891778 -0.129023 -0.053854 3 1 0 -1.132993 0.870800 -0.107173 4 1 0 0.153358 -0.179688 0.941302 5 1 0 1.126388 -0.752543 -0.495257 6 1 0 1.116712 0.913356 -0.175660 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9295653 21.6971489 20.6648928 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7322061354 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.50D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611673032 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45653 -14.34431 -0.97161 -0.73798 -0.56200 Alpha occ. eigenvalues -- -0.54009 -0.37724 -0.28065 -0.17326 Alpha virt. eigenvalues -- 0.05941 0.08874 0.13373 0.16446 0.19845 Alpha virt. eigenvalues -- 0.65408 0.66618 0.68617 0.75231 0.79437 Alpha virt. eigenvalues -- 0.82592 0.88540 0.89117 0.92104 0.97843 Alpha virt. eigenvalues -- 1.14808 1.22269 1.51623 1.70160 1.78226 Alpha virt. eigenvalues -- 1.84391 2.06318 2.16777 2.26539 2.32978 Alpha virt. eigenvalues -- 2.37974 2.66876 3.62661 3.80149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.218534 -0.118916 -0.004485 0.084462 0.291600 0.281508 2 N -0.118916 7.505023 0.212063 0.131004 -0.024890 0.002390 3 H -0.004485 0.212063 0.535949 -0.009851 0.003983 -0.014206 4 H 0.084462 0.131004 -0.009851 0.356719 0.007303 0.004192 5 H 0.291600 -0.024890 0.003983 0.007303 0.355297 -0.020812 6 H 0.281508 0.002390 -0.014206 0.004192 -0.020812 0.377788 Mulliken charges: 1 1 N -0.752703 2 N -0.706673 3 H 0.276548 4 H 0.426171 5 H 0.387519 6 H 0.369139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.430125 2 N -0.430125 Electronic spatial extent (au): = 87.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5351 Y= 1.6346 Z= 0.0978 Tot= 3.8959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8854 YY= -11.5448 ZZ= -13.8351 XY= -1.7887 XZ= -1.2685 YZ= -0.0399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7970 YY= 1.5436 ZZ= -0.7466 XY= -1.7887 XZ= -1.2685 YZ= -0.0399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8364 YYY= 2.3815 ZZZ= 1.0117 XYY= 3.3675 XXY= 2.7552 XXZ= -2.0589 XZZ= 2.7227 YZZ= -0.0031 YYZ= -0.8445 XYZ= 0.6559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.9013 YYYY= -17.2863 ZZZZ= -16.4729 XXXY= -2.8217 XXXZ= -2.7694 YYYX= -1.4642 YYYZ= 0.1471 ZZZX= -0.9081 ZZZY= -0.0538 XXYY= -12.2694 XXZZ= -16.2866 YYZZ= -6.0164 XXYZ= 0.3529 YYXZ= -1.0809 ZZXY= -0.9631 N-N= 3.973220613535D+01 E-N=-3.403444930808D+02 KE= 1.107281213806D+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 7 -0.000039157 -0.000152134 0.000036138 2 7 -0.000031705 -0.000050394 -0.000043180 3 1 -0.000042225 -0.000014761 -0.000071158 4 1 0.000105740 0.000095054 0.000091279 5 1 0.000031659 0.000099028 -0.000023111 6 1 -0.000024312 0.000023208 0.000010033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152134 RMS 0.000066491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260154 RMS 0.000093143 Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23048 R2 0.00000 0.35478 R3 0.00000 0.00000 0.45474 R4 0.00000 0.00000 0.00000 0.45342 R5 0.00000 0.00000 0.00000 0.00000 0.42797 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15005 A2 0.00014 0.11966 A3 0.00414 -0.02669 0.12688 A4 -0.01580 0.02229 -0.00893 0.05743 A5 -0.03064 -0.00668 0.01774 -0.02362 0.05763 A6 -0.00892 -0.04652 -0.04447 -0.02646 -0.02349 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00481 0.01013 -0.00910 -0.02805 0.02631 D2 0.00209 -0.01815 -0.00690 0.02613 -0.00091 D3 -0.00690 0.00802 0.01600 0.00191 -0.02540 A6 A7 D1 D2 D3 A6 0.07620 A7 0.00000 0.16000 D1 -0.00130 0.00000 0.02493 D2 -0.01162 0.00000 -0.01128 0.02706 D3 0.01291 0.00000 -0.01135 -0.01348 0.02713 ITU= 0 Eigenvalues --- 0.00230 0.07850 0.10615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23048 0.35478 0.42797 Eigenvalues --- 0.45342 0.45474 Eigenvectors required to have negative eigenvalues: D3 D1 D2 R5 A5 1 0.57735 0.57735 0.57735 0.00000 0.00000 A2 A6 A3 A1 R4 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.300100121D-03 Lambda=-8.43747453D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.06628945 RMS(Int)= 0.68586929 Iteration 2 RMS(Cart)= 0.06610934 RMS(Int)= 0.59642824 Iteration 3 RMS(Cart)= 0.06552221 RMS(Int)= 0.50698603 Iteration 4 RMS(Cart)= 0.06505812 RMS(Int)= 0.41754710 Iteration 5 RMS(Cart)= 0.06471461 RMS(Int)= 0.32811357 Iteration 6 RMS(Cart)= 0.06450405 RMS(Int)= 0.23869023 Iteration 7 RMS(Cart)= 0.06443579 RMS(Int)= 0.14929320 Iteration 8 RMS(Cart)= 0.06451580 RMS(Int)= 0.06003435 Iteration 9 RMS(Cart)= 0.04338604 RMS(Int)= 0.00273258 Iteration 10 RMS(Cart)= 0.00234439 RMS(Int)= 0.00000338 Iteration 11 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04446 -0.00012 0.00000 -0.00001 -0.00001 3.04445 R2 2.04906 -0.00005 0.00000 0.00000 0.00000 2.04906 R3 1.91429 0.00004 0.00000 0.00000 0.00000 1.91429 R4 1.91581 -0.00002 0.00000 0.00000 0.00000 1.91580 R5 1.94621 -0.00005 0.00000 0.00000 0.00000 1.94621 A1 1.06720 -0.00026 0.00000 -0.00003 -0.00003 1.06716 A2 1.89344 -0.00004 0.00000 -0.00001 -0.00001 1.89343 A3 2.05206 -0.00002 0.00000 0.00000 0.00000 2.05206 A4 2.11466 0.00012 0.00000 0.00002 0.00002 2.11469 A5 2.13027 0.00002 0.00000 0.00000 0.00000 2.13027 A6 1.98333 -0.00002 0.00000 0.00000 0.00000 1.98333 A7 1.72501 -0.00013 0.00000 -0.00002 -0.00002 1.72500 D1 1.76207 -0.00007 0.00000 1.73204 1.73204 -2.78908 D2 -2.49613 0.00006 0.00000 1.73207 1.73207 -0.76407 D3 -0.21576 -0.00002 0.00000 1.73205 1.73205 1.51629 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 1.003826 0.001800 NO RMS Displacement 0.515298 0.001200 NO Predicted change in Energy= 1.039551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039154 -0.054240 -0.006119 2 7 0 0.354759 -0.409716 1.533208 3 1 0 0.612550 0.531202 1.863190 4 1 0 -0.370087 -0.965804 0.414966 5 1 0 -0.503930 0.800438 -0.033553 6 1 0 0.815029 -0.063928 -0.658588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611055 0.000000 3 H 2.041040 1.029889 0.000000 4 H 1.084315 1.443988 2.303032 0.000000 5 H 1.012999 2.157907 2.217352 1.827209 0.000000 6 H 1.013800 2.266140 2.598951 1.835864 1.696304 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711296 -0.014661 -0.016084 2 7 0 -0.897531 -0.091475 0.019617 3 1 0 -1.101080 0.910736 0.141316 4 1 0 0.219619 -0.886260 -0.433589 5 1 0 0.982667 0.765365 -0.602671 6 1 0 1.202441 -0.046886 0.870216 --------------------------------------------------------------------- Rotational constants (GHZ): 138.1538600 21.6227074 20.7641889 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7115166589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.44D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723276 -0.690388 -0.015236 0.002041 Ang= -87.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.604350313 A.U. after 15 cycles NFock= 15 Conv=0.23D-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 7 -0.003160822 -0.019617070 0.030669158 2 7 0.017143442 0.012798002 0.000075241 3 1 -0.001267871 -0.005653078 0.005059789 4 1 -0.009332367 0.022215704 -0.026303067 5 1 -0.008584585 -0.007684382 -0.008052136 6 1 0.005202203 -0.002059176 -0.001448986 ------------------------------------------------------------------- Cartesian Forces: Max 0.030669158 RMS 0.013653942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043316721 RMS 0.015623683 Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23045 R2 0.00012 0.35430 R3 0.00001 -0.00003 0.45474 R4 -0.00002 0.00009 0.00001 0.45340 R5 0.00002 -0.00007 0.00000 0.00001 0.42796 A1 -0.00021 0.00083 0.00006 -0.00016 0.00012 A2 -0.00010 0.00038 0.00003 -0.00007 0.00006 A3 0.00003 -0.00011 -0.00001 0.00002 -0.00002 A4 0.00007 -0.00028 -0.00002 0.00005 -0.00004 A5 0.00002 -0.00009 -0.00001 0.00002 -0.00001 A6 0.00002 -0.00006 0.00000 0.00001 -0.00001 A7 -0.00006 0.00024 0.00002 -0.00005 0.00004 D1 -0.00131 0.00508 0.00034 -0.00099 0.00076 D2 -0.00121 0.00467 0.00031 -0.00091 0.00070 D3 -0.00126 0.00487 0.00033 -0.00095 0.00073 A1 A2 A3 A4 A5 A1 0.14862 A2 -0.00052 0.11936 A3 0.00432 -0.02661 0.12686 A4 -0.01532 0.02251 -0.00899 0.05727 A5 -0.03049 -0.00661 0.01772 -0.02367 0.05761 A6 -0.00882 -0.04648 -0.04448 -0.02650 -0.02350 A7 -0.00042 -0.00019 0.00005 0.00014 0.00004 D1 -0.00393 0.00609 -0.00798 -0.02514 0.02724 D2 -0.00595 -0.02186 -0.00587 0.02881 -0.00006 D3 -0.01528 0.00415 0.01708 0.00470 -0.02451 A6 A7 D1 D2 D3 A6 0.07619 A7 0.00003 0.15988 D1 -0.00067 -0.00256 0.01977 D2 -0.01105 -0.00236 -0.01219 0.03006 D3 0.01351 -0.00246 -0.01431 -0.01235 0.02629 ITU= 0 0 Eigenvalues --- -0.00305 0.07856 0.10630 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.23047 0.35450 0.42796 Eigenvalues --- 0.45341 0.45474 Eigenvectors required to have negative eigenvalues: D1 D3 D2 A1 A2 1 -0.60532 -0.57678 -0.53501 -0.08967 -0.05274 A4 A7 R2 A3 R1 1 0.04869 -0.02634 0.02378 0.00973 -0.00943 RFO step: Lambda0=7.629779003D-03 Lambda=-1.94806066D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11630328 RMS(Int)= 0.14056823 Iteration 2 RMS(Cart)= 0.06597126 RMS(Int)= 0.05134687 Iteration 3 RMS(Cart)= 0.03714762 RMS(Int)= 0.00558794 Iteration 4 RMS(Cart)= 0.00166906 RMS(Int)= 0.00522820 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00522820 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00522820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04445 0.00644 0.00000 0.01745 0.01745 3.06190 R2 2.04906 -0.02537 0.00000 -0.04710 -0.04710 2.00195 R3 1.91429 -0.00166 0.00000 -0.00243 -0.00243 1.91186 R4 1.91580 0.00493 0.00000 0.00728 0.00728 1.92308 R5 1.94621 -0.00386 0.00000 -0.00606 -0.00606 1.94015 A1 1.06716 0.04332 0.00000 0.16097 0.15519 1.22235 A2 1.89343 0.02009 0.00000 0.08944 0.08812 1.98155 A3 2.05206 -0.00560 0.00000 -0.01915 -0.02230 2.02977 A4 2.11469 -0.01439 0.00000 -0.07851 -0.09191 2.02278 A5 2.13027 -0.00462 0.00000 -0.00879 -0.01427 2.11600 A6 1.98333 -0.00312 0.00000 -0.00458 -0.01026 1.97307 A7 1.72500 0.01266 0.00000 0.04692 0.04692 1.77191 D1 -2.78908 0.01157 0.00000 -0.45494 -0.46212 3.03199 D2 -0.76407 -0.00951 0.00000 -0.56861 -0.56023 -1.32430 D3 1.51629 0.00063 0.00000 -0.50496 -0.50616 1.01013 Item Value Threshold Converged? Maximum Force 0.043317 0.000450 NO RMS Force 0.015624 0.000300 NO Maximum Displacement 0.449476 0.001800 NO RMS Displacement 0.198213 0.001200 NO Predicted change in Energy=-4.309560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022763 -0.044125 0.030674 2 7 0 0.247855 -0.320181 1.611326 3 1 0 0.850403 0.468659 1.873526 4 1 0 -0.403624 -0.975931 0.299441 5 1 0 -0.632251 0.703067 -0.159665 6 1 0 0.862329 0.006463 -0.542199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.620288 0.000000 3 H 2.084235 1.026684 0.000000 4 H 1.059389 1.604829 2.477330 0.000000 5 H 1.011715 2.226664 2.527266 1.755587 0.000000 6 H 1.017651 2.263171 2.459572 1.809998 1.692737 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.705267 0.001681 0.005078 2 7 0 -0.912155 -0.094616 0.002699 3 1 0 -1.176393 0.894553 -0.073479 4 1 0 0.402091 -0.996818 0.187802 5 1 0 1.100493 0.183329 -0.908360 6 1 0 1.122025 0.569485 0.739602 --------------------------------------------------------------------- Rotational constants (GHZ): 137.0054160 21.0230168 20.3129596 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.3393459700 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.44D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959762 0.280185 0.013292 -0.013292 Ang= 32.62 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.616534884 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0086 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 7 -0.007051211 -0.028575654 0.051519568 2 7 0.005934668 0.012010795 -0.006216406 3 1 0.000556092 0.002655232 0.000094521 4 1 0.007768015 0.020032320 -0.037822890 5 1 -0.004650689 0.002285775 -0.004276489 6 1 -0.002556875 -0.008408469 -0.003298304 ------------------------------------------------------------------- Cartesian Forces: Max 0.051519568 RMS 0.017906412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051758512 RMS 0.016901648 Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23050 R2 -0.00074 0.34771 R3 0.00007 0.00087 0.45464 R4 0.00003 0.00017 -0.00002 0.45341 R5 0.00000 0.00019 -0.00002 0.00000 0.42797 A1 0.00193 0.01391 -0.00190 -0.00019 -0.00053 A2 0.00076 0.00338 -0.00056 0.00002 -0.00021 A3 -0.00012 -0.00005 0.00004 -0.00002 0.00003 A4 -0.00092 -0.00464 0.00074 -0.00002 0.00027 A5 -0.00039 -0.00397 0.00049 0.00009 0.00011 A6 -0.00016 -0.00139 0.00018 0.00003 0.00004 A7 0.00034 0.00122 -0.00022 0.00002 -0.00009 D1 -0.00584 -0.01100 0.00345 -0.00149 0.00220 D2 -0.00656 -0.01313 0.00388 -0.00156 0.00240 D3 -0.00613 -0.01169 0.00361 -0.00153 0.00228 A1 A2 A3 A4 A5 A1 0.12374 A2 -0.00526 0.11930 A3 0.00379 -0.02708 0.12701 A4 -0.00774 0.02330 -0.00855 0.05545 A5 -0.02254 -0.00458 0.01767 -0.02648 0.05538 A6 -0.00619 -0.04588 -0.04446 -0.02737 -0.02429 A7 -0.00164 0.00015 -0.00022 0.00008 0.00078 D1 0.02173 0.00660 -0.00552 -0.02961 0.01640 D2 0.02159 -0.02225 -0.00283 0.02472 -0.01226 D3 0.01060 0.00408 0.01981 0.00063 -0.03579 A6 A7 D1 D2 D3 A6 0.07592 A7 0.00022 0.16020 D1 -0.00385 -0.00425 0.01593 D2 -0.01455 -0.00480 -0.01150 0.03699 D3 0.01025 -0.00455 -0.01518 -0.00780 0.02883 ITU= 0 0 0 Eigenvalues --- -0.00952 0.07662 0.10503 0.13608 0.15804 Eigenvalues --- 0.15936 0.16198 0.23104 0.34980 0.42800 Eigenvalues --- 0.45343 0.45474 Eigenvectors required to have negative eigenvalues: D1 D3 D2 A1 A5 1 0.60291 0.53589 0.51707 -0.23079 0.12862 R2 A3 R1 A7 A2 1 0.06530 -0.04943 0.04458 0.04055 0.02833 RFO step: Lambda0=1.223014457D-02 Lambda=-2.30867757D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08831362 RMS(Int)= 0.12263440 Iteration 2 RMS(Cart)= 0.06301403 RMS(Int)= 0.03347586 Iteration 3 RMS(Cart)= 0.02451922 RMS(Int)= 0.00294407 Iteration 4 RMS(Cart)= 0.00074200 RMS(Int)= 0.00280966 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00280966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06190 -0.00757 0.00000 0.00718 0.00718 3.06908 R2 2.00195 -0.03034 0.00000 -0.03952 -0.03952 1.96243 R3 1.91186 0.00550 0.00000 0.00092 0.00092 1.91279 R4 1.92308 -0.00067 0.00000 0.00347 0.00347 1.92655 R5 1.94015 0.00239 0.00000 -0.00210 -0.00210 1.93806 A1 1.22235 0.05176 0.00000 0.13888 0.13481 1.35716 A2 1.98155 0.00418 0.00000 0.07910 0.07750 2.05905 A3 2.02977 0.00394 0.00000 -0.01421 -0.01630 2.01347 A4 2.02278 -0.01071 0.00000 -0.10021 -0.10705 1.91572 A5 2.11600 -0.01984 0.00000 -0.02008 -0.02302 2.09298 A6 1.97307 -0.00601 0.00000 -0.01267 -0.01542 1.95765 A7 1.77191 -0.00151 0.00000 0.03396 0.03396 1.80587 D1 3.03199 -0.00198 0.00000 0.50884 0.50546 -2.74573 D2 -1.32430 0.00220 0.00000 0.42516 0.42956 -0.89474 D3 1.01013 0.00173 0.00000 0.47733 0.47631 1.48644 Item Value Threshold Converged? Maximum Force 0.051759 0.000450 NO RMS Force 0.016902 0.000300 NO Maximum Displacement 0.346162 0.001800 NO RMS Displacement 0.149884 0.001200 NO Predicted change in Energy=-3.654138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048592 -0.055053 0.051180 2 7 0 0.431036 -0.366439 1.598579 3 1 0 0.714311 0.549186 1.963533 4 1 0 -0.482457 -0.927722 0.237908 5 1 0 -0.594746 0.703787 -0.135455 6 1 0 0.830740 -0.065807 -0.602642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.624090 0.000000 3 H 2.113144 1.025576 0.000000 4 H 1.038475 1.732321 2.567351 0.000000 5 H 1.012203 2.281335 2.478565 1.677448 0.000000 6 H 1.019487 2.257324 2.641405 1.781546 1.685986 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.697654 0.013997 0.006366 2 7 0 -0.921895 -0.106393 0.021715 3 1 0 -1.234584 0.866387 -0.066210 4 1 0 0.546974 -0.967806 -0.296601 5 1 0 1.127493 0.541316 -0.743119 6 1 0 1.129803 0.206873 0.909361 --------------------------------------------------------------------- Rotational constants (GHZ): 138.4153476 20.5775093 20.0276816 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.1398457797 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.44D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985217 -0.170928 0.001443 -0.011339 Ang= -19.73 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.624664261 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0086 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 7 -0.004538116 -0.024510126 0.052118854 2 7 -0.000777748 0.004671825 -0.013262773 3 1 0.001918689 0.006949026 -0.005166130 4 1 0.008449855 0.011716132 -0.029057257 5 1 -0.002699722 0.006381722 -0.001952826 6 1 -0.002352957 -0.005208579 -0.002679867 ------------------------------------------------------------------- Cartesian Forces: Max 0.052118854 RMS 0.016260680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038571042 RMS 0.014071541 Search for a saddle point. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22680 R2 -0.01421 0.32882 R3 0.00203 0.00602 0.45373 R4 0.00102 0.00084 -0.00035 0.45343 R5 0.00077 0.00350 -0.00046 -0.00026 0.42781 A1 0.03842 0.05542 -0.01521 -0.00107 -0.00967 A2 0.01523 0.01100 -0.00525 0.00053 -0.00398 A3 -0.00370 -0.00241 0.00124 -0.00010 0.00096 A4 -0.02078 -0.01956 0.00747 -0.00028 0.00537 A5 -0.00832 -0.01725 0.00366 0.00069 0.00202 A6 -0.00367 -0.00564 0.00148 0.00013 0.00092 A7 0.00351 -0.00475 -0.00074 0.00087 -0.00104 D1 0.00670 -0.00388 -0.00065 -0.00110 -0.00106 D2 -0.00653 -0.00744 0.00350 -0.00211 0.00249 D3 0.00034 -0.00729 0.00144 -0.00139 0.00061 A1 A2 A3 A4 A5 A1 0.04063 A2 -0.01144 0.13006 A3 0.00677 -0.02903 0.12732 A4 0.01422 0.01519 -0.00745 0.05811 A5 0.00846 0.00314 0.01551 -0.03939 0.04644 A6 0.00258 -0.04491 -0.04484 -0.02997 -0.02740 A7 0.02016 0.01392 -0.00335 -0.01624 -0.00147 D1 0.01484 0.01516 -0.00703 -0.03567 0.02336 D2 0.00438 -0.03072 -0.00082 0.03551 -0.00931 D3 0.00485 0.00741 0.01929 -0.00112 -0.03183 A6 A7 D1 D2 D3 A6 0.07501 A7 -0.00173 0.16765 D1 -0.00286 0.00739 0.02272 D2 -0.01295 -0.00807 -0.01872 0.03805 D3 0.01096 0.00104 -0.01259 -0.01139 0.02972 ITU= 0 0 0 0 Eigenvalues --- -0.02302 0.01172 0.08062 0.12610 0.15371 Eigenvalues --- 0.15786 0.17789 0.24090 0.34121 0.42825 Eigenvalues --- 0.45339 0.45474 Eigenvectors required to have negative eigenvalues: A1 D1 D3 D2 A5 1 -0.66832 0.35922 0.32918 0.31435 0.28173 A4 R2 R1 A7 A2 1 0.24285 0.16258 0.14588 0.10003 -0.09923 RFO step: Lambda0=3.172299640D-02 Lambda=-2.21389027D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09633341 RMS(Int)= 0.18616704 Iteration 2 RMS(Cart)= 0.06473469 RMS(Int)= 0.09657435 Iteration 3 RMS(Cart)= 0.06422745 RMS(Int)= 0.00995171 Iteration 4 RMS(Cart)= 0.00688840 RMS(Int)= 0.00352894 Iteration 5 RMS(Cart)= 0.00006602 RMS(Int)= 0.00352789 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00352789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06908 -0.01952 0.00000 -0.02060 -0.02060 3.04848 R2 1.96243 -0.01939 0.00000 0.02735 0.02735 1.98978 R3 1.91279 0.00686 0.00000 -0.00110 -0.00110 1.91168 R4 1.92655 -0.00003 0.00000 0.00561 0.00561 1.93216 R5 1.93806 0.00489 0.00000 0.00120 0.00120 1.93926 A1 1.35716 0.03857 0.00000 -0.14255 -0.14668 1.21048 A2 2.05905 -0.00198 0.00000 -0.03037 -0.03259 2.02646 A3 2.01347 0.00098 0.00000 -0.05140 -0.05369 1.95978 A4 1.91572 -0.00583 0.00000 0.07109 0.06465 1.98037 A5 2.09298 -0.01776 0.00000 0.09958 0.09141 2.18439 A6 1.95765 -0.00465 0.00000 0.02381 0.01842 1.97607 A7 1.80587 -0.01383 0.00000 -0.02706 -0.02706 1.77881 D1 -2.74573 -0.00649 0.00000 0.62631 0.62810 -2.11763 D2 -0.89474 0.00595 0.00000 0.63931 0.64137 -0.25337 D3 1.48644 -0.00309 0.00000 0.57631 0.57247 2.05890 Item Value Threshold Converged? Maximum Force 0.038571 0.000450 NO RMS Force 0.014072 0.000300 NO Maximum Displacement 0.511329 0.001800 NO RMS Displacement 0.212656 0.001200 NO Predicted change in Energy= 7.442775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.062599 -0.056931 0.007433 2 7 0 0.604175 -0.387112 1.490688 3 1 0 0.443727 0.501838 1.977652 4 1 0 -0.463258 -0.869344 0.422348 5 1 0 -0.497655 0.780203 -0.085821 6 1 0 0.797886 -0.130702 -0.699197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.613186 0.000000 3 H 2.083085 1.026211 0.000000 4 H 1.052946 1.585343 2.263125 0.000000 5 H 1.011619 2.249897 2.285084 1.726391 0.000000 6 H 1.022455 2.213339 2.773275 1.842265 1.698353 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.705030 -0.000631 -0.009930 2 7 0 -0.903338 -0.120101 0.025405 3 1 0 -1.185105 0.855441 0.173848 4 1 0 0.343733 -0.415039 -0.907942 5 1 0 1.079815 0.932645 -0.119046 6 1 0 1.149709 -0.527925 0.744813 --------------------------------------------------------------------- Rotational constants (GHZ): 137.8552337 21.1990283 20.5266463 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4821377061 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.46D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939702 -0.341658 -0.012143 0.009064 Ang= -40.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.614500429 A.U. after 13 cycles NFock= 13 Conv=0.85D-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 7 -0.001213619 -0.007884188 0.026604652 2 7 0.005552470 -0.001002568 -0.001163596 3 1 -0.000133865 0.004941948 -0.002923414 4 1 0.002833749 0.005642984 -0.021283105 5 1 -0.001856399 0.001931106 -0.003434903 6 1 -0.005182336 -0.003629282 0.002200367 ------------------------------------------------------------------- Cartesian Forces: Max 0.026604652 RMS 0.008801214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027618807 RMS 0.009258759 Search for a saddle point. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22710 R2 -0.01480 0.32998 R3 0.00213 0.00582 0.45376 R4 0.00068 0.00150 -0.00046 0.45380 R5 0.00089 0.00327 -0.00042 -0.00039 0.42786 A1 0.03886 0.05447 -0.01502 -0.00167 -0.00943 A2 0.01529 0.01087 -0.00522 0.00044 -0.00394 A3 -0.00357 -0.00271 0.00130 -0.00030 0.00103 A4 -0.02099 -0.01911 0.00739 0.00000 0.00526 A5 -0.00885 -0.01615 0.00346 0.00136 0.00178 A6 -0.00390 -0.00519 0.00140 0.00039 0.00083 A7 0.00334 -0.00445 -0.00079 0.00103 -0.00109 D1 0.00439 0.00103 -0.00159 0.00196 -0.00223 D2 -0.00830 -0.00357 0.00273 0.00038 0.00151 D3 -0.00137 -0.00357 0.00071 0.00098 -0.00031 A1 A2 A3 A4 A5 A1 0.04057 A2 -0.01152 0.13003 A3 0.00670 -0.02907 0.12727 A4 0.01421 0.01522 -0.00743 0.05813 A5 0.00800 0.00312 0.01540 -0.03915 0.04726 A6 0.00226 -0.04495 -0.04493 -0.02982 -0.02700 A7 0.01969 0.01383 -0.00351 -0.01603 -0.00107 D1 0.01428 0.01539 -0.00696 -0.03526 0.02621 D2 0.00493 -0.03030 -0.00040 0.03540 -0.00759 D3 0.00508 0.00775 0.01959 -0.00109 -0.03001 A6 A7 D1 D2 D3 A6 0.07518 A7 -0.00159 0.16767 D1 -0.00118 0.00962 0.02924 D2 -0.01169 -0.00605 -0.01767 0.03450 D3 0.01219 0.00290 -0.01034 -0.01347 0.02888 ITU= 0 0 0 0 0 Eigenvalues --- -0.01523 0.01336 0.08183 0.12612 0.15844 Eigenvalues --- 0.15983 0.17881 0.24182 0.34199 0.42828 Eigenvalues --- 0.45370 0.45482 Eigenvectors required to have negative eigenvalues: A1 D1 D2 D3 A4 1 0.68175 -0.38280 -0.36310 -0.33273 -0.20102 A5 R1 R2 A2 A7 1 -0.20004 -0.15591 -0.14617 0.09147 -0.08634 RFO step: Lambda0=2.077693966D-02 Lambda=-1.35846856D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10017069 RMS(Int)= 0.17199064 Iteration 2 RMS(Cart)= 0.06713402 RMS(Int)= 0.08255678 Iteration 3 RMS(Cart)= 0.06110806 RMS(Int)= 0.00617817 Iteration 4 RMS(Cart)= 0.00455471 RMS(Int)= 0.00302979 Iteration 5 RMS(Cart)= 0.00002167 RMS(Int)= 0.00302976 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00302976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04848 -0.00275 0.00000 0.04982 0.04982 3.09830 R2 1.98978 -0.01415 0.00000 0.01081 0.01081 2.00059 R3 1.91168 0.00294 0.00000 -0.00415 -0.00415 1.90753 R4 1.93216 -0.00499 0.00000 -0.01589 -0.01589 1.91627 R5 1.93926 0.00292 0.00000 0.00260 0.00260 1.94185 A1 1.21048 0.02762 0.00000 -0.15127 -0.15319 1.05729 A2 2.02646 0.00429 0.00000 0.01391 0.01310 2.03956 A3 1.95978 0.00107 0.00000 -0.03530 -0.03483 1.92495 A4 1.98037 -0.00355 0.00000 0.06266 0.05816 2.03854 A5 2.18439 -0.01114 0.00000 0.04287 0.03473 2.21912 A6 1.97607 -0.00391 0.00000 -0.00051 -0.00433 1.97174 A7 1.77881 -0.00862 0.00000 -0.03563 -0.03563 1.74318 D1 -2.11763 -0.00517 0.00000 0.58591 0.58925 -1.52838 D2 -0.25337 0.00072 0.00000 0.59373 0.59484 0.34147 D3 2.05890 0.00029 0.00000 0.57022 0.56578 2.62468 Item Value Threshold Converged? Maximum Force 0.027619 0.000450 NO RMS Force 0.009259 0.000300 NO Maximum Displacement 0.423533 0.001800 NO RMS Displacement 0.215878 0.001200 NO Predicted change in Energy= 6.359084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.060188 -0.036791 -0.030421 2 7 0 0.746520 -0.333665 1.428668 3 1 0 0.219603 0.330217 2.009659 4 1 0 -0.378717 -0.752157 0.614857 5 1 0 -0.426884 0.841120 -0.135131 6 1 0 0.726765 -0.210772 -0.774529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.639550 0.000000 3 H 2.078950 1.027585 0.000000 4 H 1.058664 1.450373 1.864134 0.000000 5 H 1.009421 2.280890 2.297627 1.761628 0.000000 6 H 1.014047 2.206710 2.881248 1.856227 1.687072 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.724275 0.008002 -0.031508 2 7 0 -0.906157 -0.145960 0.046680 3 1 0 -1.171931 0.841727 0.145526 4 1 0 0.152305 0.075872 -0.919772 5 1 0 1.118726 0.867056 0.322561 6 1 0 1.174077 -0.818952 0.345475 --------------------------------------------------------------------- Rotational constants (GHZ): 143.7220026 21.0257026 19.9865446 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4769188419 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.58D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982081 -0.187922 -0.013580 0.004218 Ang= -21.73 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.608837609 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0078 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 7 -0.002217381 0.016482547 0.004748374 2 7 0.002489856 -0.003998561 -0.003991793 3 1 -0.000908870 0.007523253 -0.002393924 4 1 -0.000405507 -0.020698553 -0.002015390 5 1 0.001389900 0.006503764 -0.001237029 6 1 -0.000347999 -0.005812450 0.004889762 ------------------------------------------------------------------- Cartesian Forces: Max 0.020698553 RMS 0.007213604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012926559 RMS 0.007310346 Search for a saddle point. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22731 R2 -0.01564 0.33024 R3 0.00190 0.00600 0.45384 R4 0.00079 0.00168 -0.00043 0.45374 R5 0.00072 0.00331 -0.00039 -0.00035 0.42787 A1 0.03883 0.05676 -0.01447 -0.00213 -0.00896 A2 0.01560 0.01051 -0.00535 0.00042 -0.00402 A3 -0.00346 -0.00224 0.00139 -0.00042 0.00113 A4 -0.02140 -0.01976 0.00728 0.00025 0.00512 A5 -0.00833 -0.01693 0.00320 0.00137 0.00162 A6 -0.00402 -0.00506 0.00144 0.00040 0.00085 A7 0.00359 -0.00404 -0.00073 0.00087 -0.00101 D1 0.00598 -0.00851 -0.00410 0.00345 -0.00418 D2 -0.00738 -0.01286 0.00038 0.00200 -0.00039 D3 -0.00016 -0.01257 -0.00161 0.00246 -0.00215 A1 A2 A3 A4 A5 A1 0.03908 A2 -0.01221 0.13024 A3 0.00606 -0.02917 0.12707 A4 0.01586 0.01529 -0.00698 0.05724 A5 0.00700 0.00352 0.01528 -0.03919 0.04801 A6 0.00254 -0.04502 -0.04489 -0.02985 -0.02715 A7 0.01868 0.01379 -0.00379 -0.01548 -0.00104 D1 0.01621 0.01873 -0.00524 -0.04064 0.03154 D2 0.00865 -0.02726 0.00168 0.02954 -0.00290 D3 0.00775 0.01080 0.02139 -0.00645 -0.02521 A6 A7 D1 D2 D3 A6 0.07521 A7 -0.00158 0.16733 D1 -0.00248 0.01293 0.03815 D2 -0.01288 -0.00244 -0.01630 0.02857 D3 0.01100 0.00621 -0.00530 -0.01553 0.03042 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01941 0.02329 0.08225 0.12644 0.16000 Eigenvalues --- 0.16028 0.17931 0.24231 0.34364 0.42832 Eigenvalues --- 0.45368 0.45489 Eigenvectors required to have negative eigenvalues: A1 D2 D1 D3 A4 1 -0.66897 0.42331 0.38897 0.33616 0.19121 R2 R1 A2 A5 A7 1 0.17144 0.14465 -0.09837 0.08496 0.05841 RFO step: Lambda0=4.222590797D-03 Lambda=-4.25340491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11162306 RMS(Int)= 0.02768400 Iteration 2 RMS(Cart)= 0.02033346 RMS(Int)= 0.00605693 Iteration 3 RMS(Cart)= 0.00070666 RMS(Int)= 0.00602774 Iteration 4 RMS(Cart)= 0.00002142 RMS(Int)= 0.00602772 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00602772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09830 -0.00566 0.00000 0.02952 0.02952 3.12782 R2 2.00059 0.01293 0.00000 0.09915 0.09915 2.09974 R3 1.90753 0.00511 0.00000 0.00447 0.00447 1.91200 R4 1.91627 -0.00282 0.00000 -0.01108 -0.01108 1.90519 R5 1.94185 0.00397 0.00000 0.00633 0.00633 1.94819 A1 1.05729 0.01179 0.00000 -0.15853 -0.15940 0.89788 A2 2.03956 -0.00284 0.00000 -0.04598 -0.04415 1.99541 A3 1.92495 -0.00347 0.00000 -0.04509 -0.04443 1.88052 A4 2.03854 0.00711 0.00000 0.13092 0.11561 2.15415 A5 2.21912 -0.01109 0.00000 -0.05391 -0.06677 2.15235 A6 1.97174 0.00162 0.00000 0.01510 0.00408 1.97582 A7 1.74318 -0.00898 0.00000 -0.03506 -0.03506 1.70812 D1 -1.52838 -0.01134 0.00000 0.17525 0.17338 -1.35500 D2 0.34147 0.00264 0.00000 0.29614 0.29971 0.64118 D3 2.62468 -0.00106 0.00000 0.23093 0.22922 2.85390 Item Value Threshold Converged? Maximum Force 0.012927 0.000450 NO RMS Force 0.007310 0.000300 NO Maximum Displacement 0.239493 0.001800 NO RMS Displacement 0.124896 0.001200 NO Predicted change in Energy= 3.365178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.024297 -0.021155 -0.060988 2 7 0 0.764922 -0.300955 1.392550 3 1 0 0.116322 0.236257 1.987152 4 1 0 -0.271130 -0.730526 0.741591 5 1 0 -0.368124 0.906465 -0.157123 6 1 0 0.681188 -0.252133 -0.790078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.655170 0.000000 3 H 2.066303 1.030936 0.000000 4 H 1.111133 1.296797 1.623641 0.000000 5 H 1.011789 2.267850 2.298213 1.869983 0.000000 6 H 1.008181 2.184779 2.875866 1.865952 1.686428 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.741794 0.018241 -0.052903 2 7 0 -0.899862 -0.148356 0.076697 3 1 0 -1.148038 0.850635 0.019630 4 1 0 -0.025034 0.069938 -0.855348 5 1 0 1.116078 0.834272 0.413705 6 1 0 1.163466 -0.844045 0.255454 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8813237 20.9717144 19.8785386 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5265137168 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.62D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.005286 -0.010552 0.000568 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.610008569 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0077 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 7 -0.002472580 0.023424869 -0.005648674 2 7 -0.014461777 -0.003922588 -0.011959751 3 1 0.004375218 0.010157863 0.000720284 4 1 0.004934398 -0.031144272 0.015200000 5 1 0.003309040 0.004250798 -0.000570757 6 1 0.004315700 -0.002766670 0.002258898 ------------------------------------------------------------------- Cartesian Forces: Max 0.031144272 RMS 0.011458223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029548909 RMS 0.010603462 Search for a saddle point. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22972 R2 -0.01047 0.29960 R3 0.00209 0.00398 0.45371 R4 0.00002 0.00197 -0.00038 0.45389 R5 0.00102 0.00084 -0.00055 -0.00030 0.42767 A1 0.02901 0.08146 -0.01259 -0.00112 -0.00677 A2 0.01307 0.02031 -0.00467 0.00052 -0.00319 A3 -0.00616 0.00530 0.00195 -0.00018 0.00179 A4 -0.01432 -0.03836 0.00589 -0.00044 0.00348 A5 -0.01214 -0.00171 0.00426 0.00150 0.00289 A6 -0.00373 -0.00508 0.00143 0.00034 0.00084 A7 0.00131 -0.00060 -0.00043 0.00121 -0.00067 D1 0.01753 -0.02112 -0.00534 0.00150 -0.00554 D2 0.01154 -0.05162 -0.00272 -0.00035 -0.00396 D3 0.01464 -0.03687 -0.00369 0.00034 -0.00450 A1 A2 A3 A4 A5 A1 0.02889 A2 -0.01858 0.12734 A3 0.00243 -0.03119 0.12583 A4 0.02407 0.02017 -0.00411 0.05068 A5 -0.00313 -0.00101 0.01208 -0.03145 0.04092 A6 0.00206 -0.04509 -0.04501 -0.02952 -0.02725 A7 0.01882 0.01315 -0.00390 -0.01543 -0.00211 D1 0.01018 0.02023 -0.00622 -0.03700 0.03423 D2 0.01859 -0.01820 0.00585 0.02087 0.01165 D3 0.00894 0.01569 0.02274 -0.00837 -0.01720 A6 A7 D1 D2 D3 A6 0.07523 A7 -0.00172 0.16782 D1 -0.00167 0.00947 0.05997 D2 -0.01183 -0.00448 0.00326 0.02624 D3 0.01191 0.00340 0.01537 -0.00593 0.04600 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03937 0.04887 0.08097 0.11801 0.15401 Eigenvalues --- 0.15893 0.17708 0.24127 0.33722 0.42804 Eigenvalues --- 0.45374 0.45458 Eigenvectors required to have negative eigenvalues: A1 D2 R2 D3 A4 1 0.72831 -0.44301 -0.31205 -0.22476 -0.20196 D1 A2 A5 A7 R1 1 -0.17804 0.15487 0.11131 -0.08670 -0.05890 RFO step: Lambda0=3.647728581D-03 Lambda=-6.91073473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11962413 RMS(Int)= 0.01358061 Iteration 2 RMS(Cart)= 0.01004610 RMS(Int)= 0.00484009 Iteration 3 RMS(Cart)= 0.00004359 RMS(Int)= 0.00483983 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00483983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12782 -0.01544 0.00000 -0.06362 -0.06362 3.06420 R2 2.09974 0.02955 0.00000 -0.01914 -0.01914 2.08059 R3 1.91200 0.00267 0.00000 0.00805 0.00805 1.92005 R4 1.90519 0.00181 0.00000 0.00523 0.00523 1.91042 R5 1.94819 0.00296 0.00000 0.00519 0.00519 1.95338 A1 0.89788 -0.00489 0.00000 0.20460 0.20120 1.09908 A2 1.99541 -0.00732 0.00000 0.00791 0.00712 2.00253 A3 1.88052 -0.00379 0.00000 -0.00215 -0.00197 1.87855 A4 2.15415 0.00953 0.00000 0.00376 -0.00644 2.14771 A5 2.15235 -0.00967 0.00000 -0.02828 -0.04019 2.11216 A6 1.97582 0.00090 0.00000 0.01391 0.00716 1.98298 A7 1.70812 0.00092 0.00000 -0.00975 -0.00975 1.69837 D1 -1.35500 -0.01544 0.00000 -0.18545 -0.18372 -1.53872 D2 0.64118 0.00106 0.00000 -0.15824 -0.15446 0.48672 D3 2.85390 -0.00620 0.00000 -0.13574 -0.14125 2.71265 Item Value Threshold Converged? Maximum Force 0.029549 0.000450 NO RMS Force 0.010603 0.000300 NO Maximum Displacement 0.242068 0.001800 NO RMS Displacement 0.118981 0.001200 NO Predicted change in Energy=-1.695066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.041953 -0.027680 -0.018928 2 7 0 0.772773 -0.295793 1.403495 3 1 0 0.186313 0.336095 1.973833 4 1 0 -0.372491 -0.827984 0.613494 5 1 0 -0.390318 0.887405 -0.109015 6 1 0 0.709245 -0.234091 -0.749775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.621502 0.000000 3 H 2.030830 1.033684 0.000000 4 H 1.101003 1.489617 1.875597 0.000000 5 H 1.016048 2.245089 2.230404 1.861423 0.000000 6 H 1.010951 2.155091 2.831362 1.838849 1.696280 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.716362 0.012769 -0.034822 2 7 0 -0.894673 -0.140207 0.067320 3 1 0 -1.124554 0.867164 0.038002 4 1 0 0.158208 -0.044842 -0.982110 5 1 0 1.085398 0.882511 0.338963 6 1 0 1.129128 -0.812764 0.377661 --------------------------------------------------------------------- Rotational constants (GHZ): 135.9297112 21.5323336 20.5439574 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5187452259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.50D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999093 0.040657 0.012581 0.001102 Ang= 4.88 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.610735459 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 7 -0.008047470 -0.003631712 0.013219229 2 7 -0.005675722 -0.002125169 -0.001886794 3 1 0.002517686 0.000827931 -0.000127329 4 1 0.010289666 0.008041443 -0.008601159 5 1 0.000463237 -0.001251641 -0.002402533 6 1 0.000452603 -0.001860852 -0.000201414 ------------------------------------------------------------------- Cartesian Forces: Max 0.013219229 RMS 0.005556844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014659307 RMS 0.004489746 Search for a saddle point. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22405 R2 -0.02280 0.33754 R3 0.00167 0.00962 0.45435 R4 0.00068 0.00036 -0.00064 0.45396 R5 0.00060 0.00564 0.00000 -0.00052 0.42814 A1 0.03170 0.12823 -0.00825 -0.00339 -0.00295 A2 0.01467 0.00922 -0.00603 0.00102 -0.00436 A3 -0.00808 -0.00423 0.00126 0.00029 0.00118 A4 -0.00334 -0.02890 0.00526 -0.00100 0.00301 A5 -0.01822 -0.02804 0.00247 0.00280 0.00129 A6 -0.00127 -0.00476 0.00111 0.00029 0.00058 A7 0.00097 -0.01388 -0.00172 0.00184 -0.00180 D1 0.01113 -0.04989 -0.00732 0.00297 -0.00733 D2 0.01064 -0.04233 -0.00163 -0.00072 -0.00305 D3 0.01563 -0.04333 -0.00448 0.00068 -0.00520 A1 A2 A3 A4 A5 A1 0.05257 A2 -0.02871 0.13014 A3 -0.00032 -0.02949 0.12554 A4 0.01074 0.02047 0.00110 0.03156 A5 -0.00903 0.00358 0.01095 -0.01622 0.03679 A6 -0.00218 -0.04464 -0.04373 -0.03328 -0.02353 A7 0.01090 0.01604 -0.00303 -0.01180 -0.00003 D1 0.00462 0.02552 -0.00691 -0.02217 0.03083 D2 0.02771 -0.02022 0.00510 0.01843 0.00925 D3 0.00431 0.01756 0.02419 -0.00978 -0.01368 A6 A7 D1 D2 D3 A6 0.07454 A7 -0.00058 0.17020 D1 0.00217 0.01210 0.05545 D2 -0.01250 -0.00644 -0.00173 0.02535 D3 0.01200 0.00537 0.01733 -0.00951 0.04512 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05083 0.04735 0.07766 0.09291 0.15646 Eigenvalues --- 0.16122 0.18456 0.23701 0.40252 0.42975 Eigenvalues --- 0.45377 0.45649 Eigenvectors required to have negative eigenvalues: A1 D2 R2 A4 D3 1 -0.69394 0.40306 0.36211 0.25947 0.23826 D1 A2 R1 A7 A3 1 0.22401 -0.18295 0.08525 0.07663 -0.05068 RFO step: Lambda0=1.661308634D-04 Lambda=-1.34964727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03770955 RMS(Int)= 0.00134180 Iteration 2 RMS(Cart)= 0.00109442 RMS(Int)= 0.00043136 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00043136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06420 -0.00298 0.00000 -0.00678 -0.00678 3.05741 R2 2.08059 -0.01466 0.00000 -0.01587 -0.01587 2.06473 R3 1.92005 -0.00111 0.00000 -0.00417 -0.00417 1.91588 R4 1.91042 0.00082 0.00000 0.00179 0.00179 1.91221 R5 1.95338 -0.00099 0.00000 -0.00317 -0.00317 1.95021 A1 1.09908 -0.00513 0.00000 -0.07640 -0.07664 1.02244 A2 2.00253 0.00344 0.00000 0.00878 0.00891 2.01144 A3 1.87855 -0.00022 0.00000 -0.00162 -0.00175 1.87680 A4 2.14771 0.00347 0.00000 0.05792 0.05672 2.20443 A5 2.11216 -0.00289 0.00000 -0.04438 -0.04483 2.06733 A6 1.98298 -0.00016 0.00000 0.00611 0.00558 1.98856 A7 1.69837 0.00199 0.00000 0.02074 0.02074 1.71911 D1 -1.53872 -0.00317 0.00000 -0.04005 -0.04067 -1.57939 D2 0.48672 -0.00169 0.00000 0.00360 0.00422 0.49094 D3 2.71265 0.00052 0.00000 0.01706 0.01706 2.72972 Item Value Threshold Converged? Maximum Force 0.014659 0.000450 NO RMS Force 0.004490 0.000300 NO Maximum Displacement 0.105047 0.001800 NO RMS Displacement 0.037940 0.001200 NO Predicted change in Energy=-5.969741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029900 -0.017834 -0.025581 2 7 0 0.745087 -0.307265 1.396522 3 1 0 0.178713 0.324944 1.983525 4 1 0 -0.316902 -0.816697 0.634221 5 1 0 -0.383553 0.902810 -0.122249 6 1 0 0.694231 -0.248006 -0.753334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.617912 0.000000 3 H 2.043563 1.032008 0.000000 4 H 1.092608 1.403013 1.835647 0.000000 5 H 1.013842 2.246058 2.254851 1.879732 0.000000 6 H 1.011898 2.151274 2.843313 1.808620 1.698313 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.718789 0.016206 -0.040994 2 7 0 -0.887861 -0.135509 0.074324 3 1 0 -1.140438 0.862947 0.008520 4 1 0 0.094618 -0.121295 -0.927163 5 1 0 1.095605 0.894473 0.297432 6 1 0 1.133717 -0.801001 0.387897 --------------------------------------------------------------------- Rotational constants (GHZ): 140.2495603 21.6896723 20.5984892 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7393250702 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.52D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.023373 -0.004818 -0.000615 Ang= 2.74 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611628996 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0079 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 7 0.000894206 0.006992687 -0.003257510 2 7 -0.003223706 -0.003882285 -0.002907518 3 1 0.000663238 0.001227190 -0.001678682 4 1 0.000403403 -0.005892372 0.008380614 5 1 -0.000158201 0.000104703 -0.001479766 6 1 0.001421060 0.001450078 0.000942861 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380614 RMS 0.003426570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009241263 RMS 0.003780227 Search for a saddle point. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20978 R2 -0.00952 0.34565 R3 0.00192 0.01113 0.45444 R4 0.00103 -0.00103 -0.00073 0.45400 R5 -0.00051 0.00694 0.00002 -0.00051 0.42809 A1 0.00653 0.16279 -0.00797 -0.00307 -0.00570 A2 0.01910 0.00396 -0.00615 0.00097 -0.00413 A3 -0.01624 0.00055 0.00116 0.00063 0.00045 A4 0.01863 -0.07398 0.00358 -0.00054 0.00575 A5 -0.03506 0.01132 0.00402 0.00227 -0.00109 A6 0.00026 -0.00994 0.00082 0.00043 0.00077 A7 -0.00042 -0.02393 -0.00234 0.00235 -0.00170 D1 -0.00900 -0.00677 -0.00550 0.00245 -0.00951 D2 0.01132 -0.04048 -0.00123 -0.00093 -0.00235 D3 0.01489 -0.04803 -0.00459 0.00088 -0.00466 A1 A2 A3 A4 A5 A1 -0.00976 A2 -0.01908 0.12918 A3 -0.01606 -0.02666 0.12126 A4 0.04716 0.01109 0.01606 0.03517 A5 -0.03478 0.01162 -0.00073 -0.02918 0.05708 A6 -0.00098 -0.04529 -0.04244 -0.02987 -0.02756 A7 0.00814 0.01605 -0.00256 0.00312 -0.01444 D1 -0.02565 0.03331 -0.02071 -0.02553 0.04135 D2 0.03112 -0.02231 0.00487 0.02227 0.00335 D3 0.00405 0.01623 0.02419 0.00320 -0.02781 A6 A7 D1 D2 D3 A6 0.07523 A7 0.00174 0.17495 D1 -0.00101 -0.00191 0.05698 D2 -0.01211 -0.00621 -0.00495 0.02945 D3 0.01379 0.00873 0.00505 -0.00668 0.04912 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12494 0.03665 0.08503 0.09697 0.15876 Eigenvalues --- 0.17717 0.18785 0.23296 0.42092 0.43134 Eigenvalues --- 0.45374 0.45780 Eigenvectors required to have negative eigenvalues: A1 R2 A4 D2 D3 1 -0.80669 0.36971 0.33748 0.23324 0.11520 A5 A3 A2 A7 D1 1 -0.11304 -0.09836 -0.06537 0.04606 -0.03237 RFO step: Lambda0=8.977890622D-04 Lambda=-6.54721097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03539661 RMS(Int)= 0.00134164 Iteration 2 RMS(Cart)= 0.00101472 RMS(Int)= 0.00056688 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00056688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05741 -0.00469 0.00000 -0.01536 -0.01536 3.04205 R2 2.06473 0.00924 0.00000 -0.02303 -0.02303 2.04170 R3 1.91588 0.00030 0.00000 0.00122 0.00122 1.91711 R4 1.91221 -0.00008 0.00000 0.00022 0.00022 1.91243 R5 1.95021 -0.00057 0.00000 -0.00162 -0.00162 1.94859 A1 1.02244 -0.00879 0.00000 0.04561 0.04517 1.06761 A2 2.01144 0.00192 0.00000 0.03024 0.03027 2.04171 A3 1.87680 -0.00302 0.00000 -0.00362 -0.00387 1.87293 A4 2.20443 0.00162 0.00000 -0.03160 -0.03315 2.17128 A5 2.06733 0.00110 0.00000 0.01571 0.01509 2.08242 A6 1.98856 -0.00027 0.00000 -0.00219 -0.00296 1.98560 A7 1.71911 -0.00260 0.00000 -0.02120 -0.02120 1.69792 D1 -1.57939 -0.00009 0.00000 -0.03770 -0.03848 -1.61787 D2 0.49094 -0.00080 0.00000 -0.07925 -0.07848 0.41246 D3 2.72972 -0.00226 0.00000 -0.06186 -0.06185 2.66787 Item Value Threshold Converged? Maximum Force 0.009241 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.058272 0.001800 NO RMS Displacement 0.035279 0.001200 NO Predicted change in Energy= 1.225397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038629 -0.020015 -0.010141 2 7 0 0.747131 -0.322275 1.403390 3 1 0 0.203526 0.347769 1.968015 4 1 0 -0.347738 -0.819017 0.605994 5 1 0 -0.404705 0.886037 -0.118367 6 1 0 0.710632 -0.234547 -0.735788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.609785 0.000000 3 H 2.018801 1.031148 0.000000 4 H 1.080419 1.442682 1.876268 0.000000 5 H 1.014489 2.258869 2.238899 1.853416 0.000000 6 H 1.012016 2.141288 2.811903 1.806137 1.697320 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.710402 0.012162 -0.034784 2 7 0 -0.889653 -0.133714 0.064973 3 1 0 -1.113975 0.872595 0.048032 4 1 0 0.140442 -0.107802 -0.944762 5 1 0 1.113018 0.889228 0.278013 6 1 0 1.115269 -0.803152 0.407396 --------------------------------------------------------------------- Rotational constants (GHZ): 139.4143339 21.8470339 20.7573269 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8091233268 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.49D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003655 0.003073 0.003216 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611468063 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0079 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 7 0.000561523 0.001789590 -0.002723688 2 7 -0.002051438 0.000882125 0.000921055 3 1 0.001892518 0.000140275 0.001744602 4 1 -0.000607285 -0.003230055 0.000944844 5 1 0.000295622 0.000069723 -0.000465800 6 1 -0.000090941 0.000348342 -0.000421013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230055 RMS 0.001408843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581543 RMS 0.001624608 Search for a saddle point. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22784 R2 -0.00995 0.37594 R3 0.00045 0.01342 0.45465 R4 0.00179 -0.00167 -0.00081 0.45400 R5 -0.00031 0.00852 0.00001 -0.00049 0.42801 A1 0.00813 0.16991 -0.00847 -0.00316 -0.00656 A2 0.01189 0.00008 -0.00583 0.00046 -0.00429 A3 -0.00653 -0.00707 0.00012 0.00112 0.00058 A4 0.00977 -0.06239 0.00393 -0.00103 0.00457 A5 -0.02432 -0.00012 0.00372 0.00292 0.00036 A6 -0.00262 -0.01252 0.00079 0.00045 0.00049 A7 0.02089 -0.01987 -0.00380 0.00274 -0.00126 D1 0.00606 -0.00886 -0.00601 0.00384 -0.00841 D2 0.01858 -0.02074 -0.00108 -0.00014 -0.00239 D3 0.02317 -0.03886 -0.00515 0.00168 -0.00498 A1 A2 A3 A4 A5 A1 -0.02073 A2 -0.02380 0.13037 A3 -0.01265 -0.02979 0.12744 A4 0.02928 0.01335 0.01180 0.02913 A5 -0.01284 0.00991 0.00363 -0.01973 0.04315 A6 -0.00203 -0.04310 -0.04316 -0.02998 -0.02794 A7 0.00494 0.00378 0.00796 -0.00884 0.00209 D1 -0.00240 0.03439 -0.01504 -0.01707 0.02746 D2 0.03397 -0.02106 0.00574 0.02172 0.00329 D3 0.00404 0.01676 0.02764 -0.00040 -0.02417 A6 A7 D1 D2 D3 A6 0.07571 A7 -0.00125 0.19511 D1 -0.00457 0.02871 0.03326 D2 -0.01706 0.01393 -0.01384 0.02504 D3 0.01018 0.02611 0.00166 -0.01181 0.04548 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11677 0.01073 0.07873 0.08877 0.15993 Eigenvalues --- 0.17459 0.19356 0.24983 0.42676 0.44330 Eigenvalues --- 0.45375 0.46485 Eigenvectors required to have negative eigenvalues: A1 R2 A4 D2 D3 1 -0.83455 0.34913 0.30684 0.22040 0.13101 A2 D1 A3 A6 R3 1 -0.09726 0.07010 -0.06828 0.03774 -0.02116 RFO step: Lambda0=9.164047739D-07 Lambda=-6.12708290D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04392935 RMS(Int)= 0.00260941 Iteration 2 RMS(Cart)= 0.00235664 RMS(Int)= 0.00006398 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00006382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04205 0.00208 0.00000 0.02379 0.02379 3.06584 R2 2.04170 0.00314 0.00000 0.01391 0.01391 2.05561 R3 1.91711 -0.00002 0.00000 -0.00347 -0.00347 1.91363 R4 1.91243 0.00017 0.00000 0.00116 0.00116 1.91359 R5 1.94859 0.00005 0.00000 -0.00471 -0.00471 1.94388 A1 1.06761 0.00094 0.00000 -0.03505 -0.03505 1.03257 A2 2.04171 0.00007 0.00000 0.01460 0.01458 2.05629 A3 1.87293 0.00064 0.00000 0.01011 0.01002 1.88296 A4 2.17128 0.00066 0.00000 0.02696 0.02692 2.19820 A5 2.08242 -0.00051 0.00000 -0.01257 -0.01245 2.06997 A6 1.98560 -0.00063 0.00000 -0.01080 -0.01085 1.97476 A7 1.69792 0.00458 0.00000 0.06174 0.06174 1.75966 D1 -1.61787 -0.00129 0.00000 -0.12020 -0.12033 -1.73820 D2 0.41246 -0.00025 0.00000 -0.10406 -0.10407 0.30839 D3 2.66787 -0.00050 0.00000 -0.09789 -0.09776 2.57011 Item Value Threshold Converged? Maximum Force 0.004582 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.084208 0.001800 NO RMS Displacement 0.044226 0.001200 NO Predicted change in Energy=-3.189671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030966 -0.017585 -0.022628 2 7 0 0.703924 -0.340154 1.417919 3 1 0 0.248087 0.369148 2.007188 4 1 0 -0.336037 -0.835333 0.593706 5 1 0 -0.416741 0.882561 -0.144114 6 1 0 0.717277 -0.220686 -0.738968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.622375 0.000000 3 H 2.077705 1.028657 0.000000 4 H 1.087783 1.416350 1.946768 0.000000 5 H 1.012651 2.278348 2.309479 1.871377 0.000000 6 H 1.012628 2.160234 2.847704 1.806456 1.690266 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.719977 0.012984 -0.036009 2 7 0 -0.893236 -0.128030 0.062769 3 1 0 -1.174091 0.861540 0.060499 4 1 0 0.124455 -0.208132 -0.919034 5 1 0 1.130992 0.909259 0.194687 6 1 0 1.131456 -0.757344 0.476530 --------------------------------------------------------------------- Rotational constants (GHZ): 141.9708914 21.4159631 20.3772388 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.6192648675 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.55D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.034593 -0.001351 -0.002737 Ang= 3.98 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611335901 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0080 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 7 0.004484065 0.002876505 -0.001788278 2 7 0.002713472 -0.004959386 -0.004379802 3 1 -0.003497996 0.002070023 -0.003697375 4 1 -0.003395566 -0.001674449 0.007274168 5 1 -0.002000711 0.000425637 0.001413546 6 1 0.001696735 0.001261669 0.001177741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007274168 RMS 0.003267677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499993 RMS 0.004250521 Search for a saddle point. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22690 R2 -0.00718 0.37164 R3 0.00051 0.01297 0.45463 R4 0.00181 -0.00178 -0.00081 0.45401 R5 -0.00065 0.00844 0.00003 -0.00048 0.42806 A1 0.00422 0.17361 -0.00835 -0.00301 -0.00698 A2 0.01554 -0.00319 -0.00632 0.00041 -0.00463 A3 -0.00847 -0.00462 0.00041 0.00116 0.00065 A4 0.02226 -0.07187 0.00191 -0.00116 0.00278 A5 -0.03563 0.00933 0.00564 0.00301 0.00199 A6 -0.00320 -0.01220 0.00089 0.00046 0.00062 A7 0.02672 -0.02230 -0.00483 0.00271 -0.00259 D1 -0.02002 0.01514 -0.00177 0.00405 -0.00499 D2 0.00471 -0.00625 0.00105 -0.00003 -0.00088 D3 0.00962 -0.02403 -0.00302 0.00180 -0.00354 A1 A2 A3 A4 A5 A1 -0.03174 A2 -0.01952 0.13005 A3 -0.01493 -0.02814 0.12593 A4 0.03529 0.01500 0.01683 0.03914 A5 -0.01791 0.00888 -0.00141 -0.02588 0.04596 A6 -0.00223 -0.04356 -0.04320 -0.03214 -0.02612 A7 0.00491 0.00899 0.00850 0.01228 -0.01570 D1 -0.02033 0.03330 -0.02721 -0.02956 0.03334 D2 0.01994 -0.02024 -0.00136 0.01831 0.00419 D3 -0.00945 0.01864 0.02019 0.00083 -0.02769 A6 A7 D1 D2 D3 A6 0.07587 A7 -0.00309 0.21413 D1 -0.00078 -0.01100 0.04500 D2 -0.01541 -0.00526 -0.01283 0.02292 D3 0.01155 0.00993 -0.00736 -0.01910 0.03325 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12453 0.00316 0.08451 0.08971 0.16002 Eigenvalues --- 0.17805 0.19623 0.26479 0.42682 0.44287 Eigenvalues --- 0.45380 0.46382 Eigenvectors required to have negative eigenvalues: A1 R2 A4 D2 A3 1 -0.86123 0.35443 0.32240 0.09394 -0.07734 D1 A2 A5 A6 A7 1 -0.07223 -0.06446 -0.03791 0.03506 0.02561 RFO step: Lambda0=2.627992684D-04 Lambda=-9.09751724D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03156046 RMS(Int)= 0.00076622 Iteration 2 RMS(Cart)= 0.00064473 RMS(Int)= 0.00014738 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06584 -0.00692 0.00000 -0.01809 -0.01809 3.04775 R2 2.05561 0.00653 0.00000 -0.00950 -0.00950 2.04611 R3 1.91363 0.00109 0.00000 0.00252 0.00252 1.91616 R4 1.91359 0.00006 0.00000 0.00074 0.00074 1.91433 R5 1.94388 0.00086 0.00000 0.00187 0.00187 1.94575 A1 1.03257 -0.00511 0.00000 0.02680 0.02671 1.05927 A2 2.05629 -0.00020 0.00000 0.01310 0.01315 2.06944 A3 1.88296 -0.00338 0.00000 -0.00882 -0.00890 1.87406 A4 2.19820 -0.00205 0.00000 -0.03850 -0.03885 2.15936 A5 2.06997 0.00319 0.00000 0.02182 0.02187 2.09184 A6 1.97476 0.00159 0.00000 0.00590 0.00582 1.98058 A7 1.75966 -0.01050 0.00000 -0.04453 -0.04453 1.71513 D1 -1.73820 0.00326 0.00000 -0.01786 -0.01820 -1.75640 D2 0.30839 -0.00058 0.00000 -0.06161 -0.06138 0.24701 D3 2.57011 -0.00171 0.00000 -0.05043 -0.05032 2.51979 Item Value Threshold Converged? Maximum Force 0.010500 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.068140 0.001800 NO RMS Displacement 0.031602 0.001200 NO Predicted change in Energy=-3.275320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037992 -0.020520 -0.009886 2 7 0 0.707346 -0.356686 1.418429 3 1 0 0.258282 0.386981 1.971130 4 1 0 -0.359439 -0.834516 0.583255 5 1 0 -0.430550 0.870922 -0.128066 6 1 0 0.733845 -0.208228 -0.721759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.612801 0.000000 3 H 2.034455 1.029649 0.000000 4 H 1.082755 1.436617 1.949315 0.000000 5 H 1.013986 2.278920 2.261705 1.849204 0.000000 6 H 1.013019 2.145495 2.798586 1.813992 1.694949 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711841 0.008243 -0.032219 2 7 0 -0.892889 -0.126792 0.055713 3 1 0 -1.123887 0.875800 0.096058 4 1 0 0.145924 -0.184603 -0.934940 5 1 0 1.135865 0.903092 0.185992 6 1 0 1.109433 -0.764445 0.488436 --------------------------------------------------------------------- Rotational constants (GHZ): 140.3151027 21.6903699 20.6435919 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7416849650 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.51D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.006807 0.001659 0.003885 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611601143 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0079 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 7 0.003545779 -0.000843838 -0.003740303 2 7 -0.000933535 0.001682723 -0.000337998 3 1 0.000128093 -0.000515077 0.001231421 4 1 -0.001925263 -0.000914577 0.001954940 5 1 -0.000215368 -0.000055868 0.001426898 6 1 -0.000599707 0.000646636 -0.000534958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740303 RMS 0.001570638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465607 RMS 0.001192010 Search for a saddle point. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23196 R2 -0.00740 0.37815 R3 -0.00042 0.01283 0.45477 R4 0.00162 -0.00225 -0.00077 0.45404 R5 -0.00066 0.00862 0.00001 -0.00049 0.42802 A1 0.00829 0.16672 -0.00913 -0.00270 -0.00792 A2 0.01162 -0.00755 -0.00548 0.00087 -0.00474 A3 -0.00270 -0.00388 -0.00060 0.00086 0.00058 A4 0.01687 -0.06492 0.00264 -0.00119 0.00360 A5 -0.02995 0.00506 0.00482 0.00288 0.00150 A6 -0.00351 -0.01210 0.00096 0.00049 0.00059 A7 0.03679 -0.01726 -0.00671 0.00202 -0.00236 D1 -0.01708 0.02047 -0.00250 0.00341 -0.00439 D2 0.00344 0.00819 0.00073 -0.00090 0.00051 D3 0.01065 -0.01250 -0.00358 0.00106 -0.00239 A1 A2 A3 A4 A5 A1 -0.03253 A2 -0.01759 0.13625 A3 -0.01283 -0.03333 0.13178 A4 0.03173 0.01456 0.01538 0.03426 A5 -0.01328 0.00719 0.00162 -0.02290 0.04458 A6 -0.00332 -0.04334 -0.04372 -0.03117 -0.02685 A7 0.00767 -0.00258 0.02080 0.00604 -0.00696 D1 -0.01549 0.02673 -0.02153 -0.03169 0.03553 D2 0.01853 -0.02964 0.00469 0.01188 0.00998 D3 -0.00880 0.00950 0.02722 -0.00633 -0.02098 A6 A7 D1 D2 D3 A6 0.07580 A7 -0.00377 0.23807 D1 -0.00004 0.00059 0.04323 D2 -0.01383 0.00424 -0.01306 0.02120 D3 0.01264 0.02137 -0.00591 -0.02028 0.03314 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11531 -0.00218 0.08712 0.09106 0.15989 Eigenvalues --- 0.17809 0.20966 0.28163 0.42685 0.44215 Eigenvalues --- 0.45380 0.46318 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A3 D2 1 -0.86979 0.34039 0.32980 -0.06851 0.06264 A2 D1 A6 A7 R3 1 -0.05745 -0.05675 0.03784 0.03179 -0.02364 RFO step: Lambda0=2.543817694D-06 Lambda=-2.19990391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06749654 RMS(Int)= 0.09707322 Iteration 2 RMS(Cart)= 0.06490891 RMS(Int)= 0.01200410 Iteration 3 RMS(Cart)= 0.01101311 RMS(Int)= 0.00064070 Iteration 4 RMS(Cart)= 0.00012638 RMS(Int)= 0.00062246 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00062246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04775 0.00021 0.00000 0.02124 0.02124 3.06900 R2 2.04611 0.00247 0.00000 0.02434 0.02434 2.07045 R3 1.91616 -0.00012 0.00000 -0.00580 -0.00580 1.91035 R4 1.91433 -0.00016 0.00000 0.00043 0.00043 1.91476 R5 1.94575 0.00023 0.00000 -0.00510 -0.00510 1.94066 A1 1.05927 -0.00005 0.00000 -0.05060 -0.05046 1.00881 A2 2.06944 -0.00197 0.00000 -0.00594 -0.00697 2.06247 A3 1.87406 0.00150 0.00000 0.06684 0.06621 1.94027 A4 2.15936 -0.00116 0.00000 -0.12583 -0.12528 2.03408 A5 2.09184 0.00114 0.00000 0.11037 0.10984 2.20168 A6 1.98058 0.00023 0.00000 0.01003 0.00885 1.98942 A7 1.71513 0.00239 0.00000 0.05711 0.05711 1.77224 D1 -1.75640 0.00073 0.00000 -0.32679 -0.32589 -2.08229 D2 0.24701 0.00005 0.00000 -0.49238 -0.49358 -0.24657 D3 2.51979 0.00014 0.00000 -0.41782 -0.41751 2.10228 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.282844 0.001800 NO RMS Displacement 0.131288 0.001200 NO Predicted change in Energy=-8.265008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055942 -0.033430 -0.027635 2 7 0 0.577053 -0.417767 1.461741 3 1 0 0.407956 0.457886 1.970922 4 1 0 -0.392784 -0.844346 0.556727 5 1 0 -0.498713 0.804534 -0.137741 6 1 0 0.798021 -0.128926 -0.710911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.624043 0.000000 3 H 2.087950 1.026951 0.000000 4 H 1.095636 1.393414 2.082531 0.000000 5 H 1.010915 2.282463 2.321352 1.792293 0.000000 6 H 1.013245 2.202879 2.772855 1.880624 1.697466 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.720457 -0.004279 -0.021354 2 7 0 -0.899047 -0.114977 0.028346 3 1 0 -1.164662 0.853302 0.244015 4 1 0 0.130022 -0.320831 -0.888302 5 1 0 1.134647 0.916670 -0.068771 6 1 0 1.150124 -0.614354 0.664110 --------------------------------------------------------------------- Rotational constants (GHZ): 143.3554043 21.1480422 20.3895340 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5723654671 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.57D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998027 0.062651 -0.001937 -0.003591 Ang= 7.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.610668869 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0082 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 7 0.003206718 -0.001122604 0.007005262 2 7 0.001599772 -0.000438747 -0.007858149 3 1 -0.003625991 0.001029086 -0.001679386 4 1 -0.001630557 -0.000869833 0.002057586 5 1 -0.000291417 0.002271477 0.000806932 6 1 0.000741474 -0.000869379 -0.000332246 ------------------------------------------------------------------- Cartesian Forces: Max 0.007858149 RMS 0.002954348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009536021 RMS 0.003180518 Search for a saddle point. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 12 13 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23669 R2 -0.00265 0.35320 R3 -0.00124 0.01099 0.45488 R4 0.00028 0.00201 -0.00034 0.45336 R5 -0.00087 0.00783 0.00002 -0.00032 0.42801 A1 -0.00608 0.19785 -0.00509 -0.00720 -0.00654 A2 0.01408 -0.01851 -0.00637 0.00273 -0.00513 A3 -0.00260 0.00185 -0.00041 -0.00029 0.00070 A4 0.01916 -0.05314 0.00256 -0.00356 0.00381 A5 -0.02748 -0.02326 0.00333 0.00796 0.00066 A6 -0.00284 -0.01875 0.00059 0.00168 0.00041 A7 0.03910 -0.01654 -0.00716 0.00164 -0.00253 D1 -0.02246 -0.00304 -0.00227 0.00861 -0.00462 D2 -0.00599 0.01868 0.00297 -0.00166 0.00134 D3 0.00558 -0.01578 -0.00272 0.00246 -0.00214 A1 A2 A3 A4 A5 A1 -0.05254 A2 -0.00421 0.13141 A3 -0.02070 -0.03052 0.13033 A4 0.00215 0.01939 0.01322 0.04131 A5 0.03362 -0.00495 0.00808 -0.02020 0.02158 A6 0.00642 -0.04627 -0.04226 -0.02920 -0.03346 A7 0.00564 -0.00189 0.02124 0.00491 -0.00484 D1 0.02603 0.01482 -0.01603 -0.02966 0.01402 D2 0.00550 -0.02714 0.00250 0.00913 0.01714 D3 -0.00481 0.00630 0.02855 -0.00366 -0.02801 A6 A7 D1 D2 D3 A6 0.07415 A7 -0.00362 0.23996 D1 -0.00536 -0.00248 0.02722 D2 -0.01107 -0.00162 -0.00267 0.02236 D3 0.01175 0.01741 -0.01059 -0.01723 0.03166 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15330 0.00361 0.05780 0.08923 0.15953 Eigenvalues --- 0.16387 0.21220 0.28437 0.42686 0.44063 Eigenvalues --- 0.45380 0.46098 Eigenvectors required to have negative eigenvalues: A1 R2 A5 D1 A4 1 -0.88376 0.37202 0.16664 0.16498 0.12759 A6 A3 A7 R4 R3 1 0.06113 -0.05936 0.03277 -0.01586 -0.01461 RFO step: Lambda0=1.875741354D-05 Lambda=-1.73746232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06310673 RMS(Int)= 0.03444296 Iteration 2 RMS(Cart)= 0.02547496 RMS(Int)= 0.00095498 Iteration 3 RMS(Cart)= 0.00080834 RMS(Int)= 0.00035588 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00035588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06900 -0.00954 0.00000 -0.02446 -0.02446 3.04454 R2 2.07045 0.00241 0.00000 -0.01573 -0.01573 2.05472 R3 1.91035 0.00195 0.00000 0.00508 0.00508 1.91544 R4 1.91476 0.00085 0.00000 0.00013 0.00013 1.91489 R5 1.94066 0.00064 0.00000 0.00429 0.00429 1.94494 A1 1.00881 -0.00072 0.00000 0.04191 0.04206 1.05086 A2 2.06247 -0.00160 0.00000 -0.00347 -0.00395 2.05853 A3 1.94027 -0.00051 0.00000 -0.03442 -0.03465 1.90562 A4 2.03408 -0.00019 0.00000 0.06938 0.06994 2.10403 A5 2.20168 0.00044 0.00000 -0.06533 -0.06554 2.13614 A6 1.98942 0.00082 0.00000 -0.00299 -0.00344 1.98599 A7 1.77224 -0.00609 0.00000 -0.03796 -0.03796 1.73427 D1 -2.08229 0.00179 0.00000 0.21266 0.21331 -1.86898 D2 -0.24657 0.00209 0.00000 0.31672 0.31595 0.06938 D3 2.10228 0.00107 0.00000 0.26932 0.26944 2.37172 Item Value Threshold Converged? Maximum Force 0.009536 0.000450 NO RMS Force 0.003181 0.000300 NO Maximum Displacement 0.193084 0.001800 NO RMS Displacement 0.085727 0.001200 NO Predicted change in Energy=-1.061289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048679 -0.028567 -0.014453 2 7 0 0.663157 -0.380847 1.432600 3 1 0 0.305780 0.423164 1.966584 4 1 0 -0.375418 -0.842182 0.569005 5 1 0 -0.451763 0.846816 -0.117681 6 1 0 0.757040 -0.180432 -0.722952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611101 0.000000 3 H 2.048089 1.029219 0.000000 4 H 1.087313 1.427328 2.004585 0.000000 5 H 1.013605 2.270149 2.257767 1.824851 0.000000 6 H 1.013316 2.166884 2.793129 1.841067 1.697880 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711912 0.003387 -0.028088 2 7 0 -0.892403 -0.124394 0.046027 3 1 0 -1.135014 0.870342 0.150577 4 1 0 0.146674 -0.232084 -0.926592 5 1 0 1.121524 0.922067 0.096974 6 1 0 1.130248 -0.713273 0.553465 --------------------------------------------------------------------- Rotational constants (GHZ): 140.7247947 21.6436819 20.6565230 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7322890271 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.51D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 -0.040976 0.001280 0.001075 Ang= -4.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611602117 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0080 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 7 0.001043972 -0.000165409 -0.000346761 2 7 0.000133713 0.000645834 -0.001114899 3 1 -0.000675902 -0.000583724 -0.000052361 4 1 -0.000844333 -0.000055122 0.001452673 5 1 0.000271230 -0.000142220 0.000370395 6 1 0.000071320 0.000300640 -0.000309047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452673 RMS 0.000622001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270099 RMS 0.000666796 Search for a saddle point. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 10 11 12 13 14 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23471 R2 -0.00026 0.35188 R3 -0.00135 0.01077 0.45497 R4 0.00019 0.00200 -0.00033 0.45338 R5 -0.00098 0.00772 0.00009 -0.00032 0.42806 A1 -0.00887 0.19796 -0.00449 -0.00695 -0.00618 A2 0.01428 -0.01846 -0.00643 0.00266 -0.00513 A3 -0.00260 0.00289 -0.00055 -0.00043 0.00056 A4 0.01767 -0.05531 0.00309 -0.00299 0.00430 A5 -0.02456 -0.02102 0.00251 0.00723 -0.00001 A6 -0.00216 -0.01917 0.00054 0.00165 0.00038 A7 0.03802 -0.01473 -0.00728 0.00162 -0.00264 D1 -0.01844 -0.00222 -0.00266 0.00765 -0.00494 D2 -0.00515 0.01683 0.00353 -0.00177 0.00180 D3 0.00731 -0.01700 -0.00243 0.00213 -0.00188 A1 A2 A3 A4 A5 A1 -0.04955 A2 -0.00505 0.13133 A3 -0.02267 -0.02970 0.12965 A4 0.00976 0.01659 0.01457 0.03929 A5 0.02399 -0.00176 0.00785 -0.02207 0.02852 A6 0.00626 -0.04611 -0.04208 -0.02965 -0.03292 A7 0.00388 -0.00195 0.02134 0.00458 -0.00351 D1 0.01819 0.01852 -0.01672 -0.03067 0.01934 D2 0.00908 -0.02720 0.00206 0.01076 0.01380 D3 -0.00429 0.00708 0.02851 -0.00421 -0.02752 A6 A7 D1 D2 D3 A6 0.07403 A7 -0.00329 0.24013 D1 -0.00489 -0.00125 0.03166 D2 -0.01131 -0.00155 -0.00554 0.02295 D3 0.01172 0.01785 -0.00956 -0.01733 0.03238 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14864 0.00433 0.06615 0.08904 0.15978 Eigenvalues --- 0.16430 0.21134 0.28192 0.42681 0.43990 Eigenvalues --- 0.45376 0.46071 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A5 D1 1 -0.88621 0.37914 0.16769 0.12915 0.11884 A3 A6 A7 D3 R1 1 -0.07572 0.06160 0.02783 0.02161 -0.01694 RFO step: Lambda0=1.602272348D-05 Lambda=-9.41053714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02238490 RMS(Int)= 0.00088111 Iteration 2 RMS(Cart)= 0.00079983 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04454 -0.00127 0.00000 -0.00013 -0.00013 3.04441 R2 2.05472 0.00115 0.00000 -0.00819 -0.00819 2.04654 R3 1.91544 -0.00030 0.00000 -0.00029 -0.00029 1.91514 R4 1.91489 0.00022 0.00000 -0.00005 -0.00005 1.91484 R5 1.94494 -0.00025 0.00000 0.00043 0.00043 1.94538 A1 1.05086 -0.00103 0.00000 0.02028 0.02028 1.07115 A2 2.05853 -0.00056 0.00000 -0.00356 -0.00359 2.05494 A3 1.90562 0.00019 0.00000 -0.00420 -0.00421 1.90141 A4 2.10403 -0.00034 0.00000 0.00716 0.00718 2.11120 A5 2.13614 0.00085 0.00000 -0.00790 -0.00794 2.12819 A6 1.98599 0.00006 0.00000 -0.00291 -0.00295 1.98304 A7 1.73427 -0.00027 0.00000 -0.00626 -0.00626 1.72801 D1 -1.86898 0.00099 0.00000 0.06521 0.06526 -1.80372 D2 0.06938 0.00044 0.00000 0.08235 0.08231 0.15169 D3 2.37172 0.00020 0.00000 0.07040 0.07039 2.44210 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.047229 0.001800 NO RMS Displacement 0.022372 0.001200 NO Predicted change in Energy=-3.981949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048830 -0.028625 -0.011458 2 7 0 0.688150 -0.365521 1.428404 3 1 0 0.281894 0.409627 1.970499 4 1 0 -0.377124 -0.837675 0.568931 5 1 0 -0.440962 0.852474 -0.115609 6 1 0 0.746688 -0.192328 -0.727663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611034 0.000000 3 H 2.043168 1.029449 0.000000 4 H 1.082981 1.447906 1.988582 0.000000 5 H 1.013449 2.267682 2.251773 1.824630 0.000000 6 H 1.013289 2.163804 2.803295 1.833189 1.696094 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.710751 0.005492 -0.028517 2 7 0 -0.892868 -0.127689 0.049586 3 1 0 -1.133841 0.870080 0.128025 4 1 0 0.161742 -0.195202 -0.940197 5 1 0 1.117369 0.917382 0.145255 6 1 0 1.129552 -0.736879 0.519430 --------------------------------------------------------------------- Rotational constants (GHZ): 140.0745367 21.6620683 20.6559831 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7217847879 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.51D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.014061 0.001037 -0.000337 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611666968 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0080 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 7 -0.000291991 -0.000803294 0.001162599 2 7 0.000415310 0.000335142 -0.000084430 3 1 -0.000142239 0.000024790 0.000035285 4 1 0.000060937 0.000454461 -0.001090779 5 1 0.000008628 0.000217002 0.000014796 6 1 -0.000050645 -0.000228101 -0.000037471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162599 RMS 0.000465452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313951 RMS 0.000442206 Search for a saddle point. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 14 15 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23120 R2 0.00076 0.34748 R3 -0.00166 0.01033 0.45494 R4 0.00060 0.00238 -0.00023 0.45327 R5 -0.00133 0.00716 0.00004 -0.00021 0.42798 A1 -0.00596 0.19825 -0.00411 -0.00748 -0.00567 A2 0.01222 -0.01707 -0.00649 0.00290 -0.00513 A3 -0.00062 0.00271 -0.00041 -0.00091 0.00066 A4 0.01190 -0.05434 0.00329 -0.00173 0.00445 A5 -0.01902 -0.02166 0.00197 0.00611 -0.00043 A6 -0.00162 -0.01988 0.00045 0.00167 0.00030 A7 0.03698 -0.01398 -0.00726 0.00168 -0.00269 D1 -0.01469 0.00150 -0.00393 0.00669 -0.00575 D2 -0.00670 0.02121 0.00282 -0.00151 0.00144 D3 0.00624 -0.01278 -0.00325 0.00224 -0.00232 A1 A2 A3 A4 A5 A1 -0.04971 A2 -0.00504 0.12928 A3 -0.02387 -0.02761 0.12806 A4 0.01721 0.01158 0.01723 0.03388 A5 0.01525 0.00297 0.00623 -0.02053 0.03184 A6 0.00572 -0.04576 -0.04202 -0.02975 -0.03268 A7 0.00508 -0.00249 0.02180 0.00347 -0.00218 D1 0.00554 0.02265 -0.01831 -0.02958 0.02437 D2 0.00574 -0.02784 0.00165 0.01184 0.01368 D3 -0.00883 0.00674 0.02894 -0.00624 -0.02377 A6 A7 D1 D2 D3 A6 0.07389 A7 -0.00307 0.24072 D1 -0.00438 -0.00022 0.03745 D2 -0.01123 -0.00144 -0.00637 0.02284 D3 0.01199 0.01811 -0.00676 -0.01840 0.03172 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14834 0.00299 0.07122 0.08792 0.15955 Eigenvalues --- 0.16459 0.20783 0.27855 0.42634 0.43675 Eigenvalues --- 0.45360 0.45946 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A5 A3 1 0.88571 -0.38546 -0.20158 -0.10415 0.08255 A6 D1 A7 D2 R1 1 -0.06470 -0.04350 -0.03126 0.02093 0.01701 RFO step: Lambda0=1.762597171D-05 Lambda=-1.78696228D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01497691 RMS(Int)= 0.00025605 Iteration 2 RMS(Cart)= 0.00023155 RMS(Int)= 0.00002729 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04441 -0.00001 0.00000 0.00069 0.00069 3.04510 R2 2.04654 -0.00095 0.00000 0.00232 0.00232 2.04886 R3 1.91514 0.00018 0.00000 0.00039 0.00039 1.91553 R4 1.91484 0.00003 0.00000 -0.00037 -0.00037 1.91447 R5 1.94538 0.00009 0.00000 0.00034 0.00034 1.94571 A1 1.07115 0.00131 0.00000 -0.00829 -0.00831 1.06284 A2 2.05494 -0.00012 0.00000 -0.00094 -0.00095 2.05398 A3 1.90141 0.00010 0.00000 -0.00772 -0.00773 1.89368 A4 2.11120 -0.00010 0.00000 0.01738 0.01732 2.12853 A5 2.12819 -0.00036 0.00000 -0.01053 -0.01059 2.11760 A6 1.98304 -0.00004 0.00000 -0.00001 -0.00007 1.98297 A7 1.72801 -0.00009 0.00000 -0.00253 -0.00253 1.72549 D1 -1.80372 -0.00016 0.00000 0.03081 0.03081 -1.77291 D2 0.15169 0.00022 0.00000 0.04898 0.04899 0.20068 D3 2.44210 0.00015 0.00000 0.04038 0.04037 2.48247 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.028099 0.001800 NO RMS Displacement 0.014994 0.001200 NO Predicted change in Energy=-1.528677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045294 -0.026375 -0.012877 2 7 0 0.696996 -0.359418 1.422733 3 1 0 0.267025 0.398123 1.971722 4 1 0 -0.368227 -0.835079 0.579164 5 1 0 -0.433748 0.860706 -0.118237 6 1 0 0.740136 -0.200005 -0.729402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611400 0.000000 3 H 2.041568 1.029627 0.000000 4 H 1.084210 1.439639 1.965592 0.000000 5 H 1.013654 2.267569 2.252331 1.834760 0.000000 6 H 1.013094 2.158462 2.806717 1.828696 1.696063 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711578 0.006826 -0.030607 2 7 0 -0.891958 -0.128445 0.052947 3 1 0 -1.132543 0.870873 0.113056 4 1 0 0.150388 -0.183543 -0.938537 5 1 0 1.118706 0.913569 0.168283 6 1 0 1.126108 -0.749561 0.500811 --------------------------------------------------------------------- Rotational constants (GHZ): 140.1680828 21.6880737 20.6586615 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7359648339 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.51D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005270 -0.000666 0.000412 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=1158825. 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(RPBE1PBE) = -111.611672935 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0080 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 7 0.000524455 0.000311983 -0.000656939 2 7 -0.000115741 0.000065856 -0.000277716 3 1 -0.000114607 -0.000011071 0.000065451 4 1 -0.000300656 -0.000540989 0.000714298 5 1 0.000035879 0.000100042 0.000171106 6 1 -0.000029330 0.000074179 -0.000016200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714298 RMS 0.000321182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908753 RMS 0.000290576 Search for a saddle point. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 14 15 16 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22596 R2 0.00545 0.33952 R3 -0.00147 0.00966 0.45480 R4 0.00080 0.00252 -0.00016 0.45320 R5 -0.00117 0.00634 -0.00009 -0.00016 0.42785 A1 -0.00459 0.19940 -0.00435 -0.00771 -0.00565 A2 0.00626 -0.01098 -0.00641 0.00345 -0.00498 A3 0.00258 0.00128 -0.00014 -0.00152 0.00090 A4 0.00638 -0.05205 0.00314 -0.00059 0.00429 A5 -0.01338 -0.02442 0.00208 0.00507 -0.00033 A6 -0.00049 -0.02110 0.00032 0.00166 0.00020 A7 0.03649 -0.01215 -0.00704 0.00151 -0.00249 D1 -0.00770 -0.00736 -0.00419 0.00582 -0.00619 D2 -0.00335 0.01236 0.00233 -0.00137 0.00073 D3 0.00853 -0.01893 -0.00361 0.00232 -0.00280 A1 A2 A3 A4 A5 A1 -0.05262 A2 -0.00754 0.12351 A3 -0.02295 -0.02448 0.12606 A4 0.02043 0.00717 0.01919 0.03096 A5 0.01267 0.00730 0.00468 -0.01942 0.03263 A6 0.00543 -0.04503 -0.04211 -0.02971 -0.03271 A7 0.00627 -0.00366 0.02246 0.00270 -0.00117 D1 0.00585 0.02875 -0.02028 -0.02769 0.02459 D2 0.01028 -0.02421 0.00016 0.01466 0.01101 D3 -0.00578 0.00833 0.02881 -0.00640 -0.02322 A6 A7 D1 D2 D3 A6 0.07363 A7 -0.00276 0.24250 D1 -0.00442 0.00027 0.03647 D2 -0.01163 -0.00126 -0.00990 0.02150 D3 0.01187 0.01840 -0.00572 -0.01809 0.03344 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15331 0.00357 0.06998 0.08667 0.15895 Eigenvalues --- 0.16318 0.20136 0.27725 0.42471 0.43185 Eigenvalues --- 0.45350 0.45781 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A5 A3 1 0.88387 -0.38852 -0.20577 -0.08867 0.07994 D1 A6 A7 D2 A2 1 -0.06689 -0.06050 -0.03019 -0.02540 0.02006 RFO step: Lambda0=3.757773280D-06 Lambda=-3.26120325D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305983 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04510 -0.00029 0.00000 -0.00089 -0.00089 3.04422 R2 2.04886 0.00091 0.00000 -0.00080 -0.00080 2.04806 R3 1.91553 0.00005 0.00000 0.00022 0.00022 1.91575 R4 1.91447 -0.00002 0.00000 -0.00001 -0.00001 1.91446 R5 1.94571 0.00008 0.00000 0.00037 0.00037 1.94608 A1 1.06284 -0.00042 0.00000 0.00581 0.00581 1.06865 A2 2.05398 -0.00032 0.00000 -0.00243 -0.00243 2.05155 A3 1.89368 0.00008 0.00000 0.00095 0.00095 1.89462 A4 2.12853 0.00000 0.00000 -0.00107 -0.00107 2.12746 A5 2.11760 0.00018 0.00000 -0.00017 -0.00018 2.11743 A6 1.98297 0.00007 0.00000 -0.00021 -0.00021 1.98276 A7 1.72549 0.00000 0.00000 -0.00063 -0.00063 1.72485 D1 -1.77291 0.00012 0.00000 0.00682 0.00683 -1.76608 D2 0.20068 0.00010 0.00000 0.00841 0.00841 0.20909 D3 2.48247 -0.00001 0.00000 0.00687 0.00687 2.48934 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.005830 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy= 2.478604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045946 -0.026954 -0.012146 2 7 0 0.700081 -0.356768 1.422577 3 1 0 0.264696 0.397667 1.971942 4 1 0 -0.370083 -0.835675 0.577331 5 1 0 -0.432247 0.860846 -0.116431 6 1 0 0.739082 -0.201164 -0.730170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.610931 0.000000 3 H 2.040774 1.029823 0.000000 4 H 1.083786 1.445352 1.966981 0.000000 5 H 1.013772 2.265678 2.249793 1.833944 0.000000 6 H 1.013087 2.158715 2.808033 1.828225 1.696040 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711104 0.007031 -0.030377 2 7 0 -0.891892 -0.128963 0.053337 3 1 0 -1.132568 0.870756 0.109654 4 1 0 0.155218 -0.180649 -0.941617 5 1 0 1.115919 0.913960 0.172940 6 1 0 1.126942 -0.750542 0.498307 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9036981 21.6967580 20.6682616 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7327936732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.50D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000968 0.000317 -0.000273 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=1158825. 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(RPBE1PBE) = -111.611673058 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0080 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 7 -0.000100919 -0.000074518 0.000179598 2 7 0.000042314 0.000014425 0.000013199 3 1 -0.000001539 -0.000012097 -0.000007937 4 1 0.000056528 0.000105317 -0.000156494 5 1 0.000003296 -0.000001598 -0.000031720 6 1 0.000000319 -0.000031529 0.000003353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179598 RMS 0.000071173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184936 RMS 0.000059355 Search for a saddle point. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 14 15 16 17 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21904 R2 0.01326 0.32713 R3 -0.00094 0.00885 0.45465 R4 0.00090 0.00245 -0.00012 0.45319 R5 -0.00073 0.00554 -0.00021 -0.00015 0.42777 A1 -0.00448 0.20440 -0.00456 -0.00787 -0.00540 A2 -0.00009 -0.00596 -0.00628 0.00402 -0.00505 A3 0.00561 0.00023 0.00009 -0.00202 0.00122 A4 0.00318 -0.05126 0.00295 0.00009 0.00390 A5 -0.01046 -0.02477 0.00228 0.00448 -0.00004 A6 0.00098 -0.02279 0.00016 0.00164 0.00007 A7 0.03628 -0.01065 -0.00679 0.00129 -0.00224 D1 -0.00867 0.00029 -0.00394 0.00546 -0.00554 D2 -0.00513 0.01914 0.00225 -0.00121 0.00097 D3 0.00557 -0.01043 -0.00355 0.00246 -0.00242 A1 A2 A3 A4 A5 A1 -0.05685 A2 -0.01050 0.11955 A3 -0.02142 -0.02230 0.12453 A4 0.02046 0.00584 0.01983 0.03085 A5 0.01168 0.00902 0.00385 -0.01932 0.03311 A6 0.00526 -0.04405 -0.04234 -0.02957 -0.03276 A7 0.00770 -0.00468 0.02300 0.00245 -0.00082 D1 0.00114 0.02669 -0.01976 -0.02983 0.02628 D2 0.00633 -0.02624 0.00051 0.01354 0.01119 D3 -0.01076 0.00524 0.02987 -0.00850 -0.02191 A6 A7 D1 D2 D3 A6 0.07337 A7 -0.00246 0.24426 D1 -0.00451 -0.00005 0.04102 D2 -0.01211 -0.00123 -0.00780 0.02298 D3 0.01183 0.01856 -0.00495 -0.01880 0.03073 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16142 0.00279 0.07320 0.08650 0.15768 Eigenvalues --- 0.16063 0.19569 0.27670 0.42064 0.42915 Eigenvalues --- 0.45349 0.45659 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A5 A3 1 0.88168 -0.39944 -0.20055 -0.09431 0.07104 A6 A7 A2 R1 D3 1 -0.06423 -0.03331 0.03165 0.02508 0.02430 RFO step: Lambda0=1.945000754D-07 Lambda=-2.71800830D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163462 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04422 0.00002 0.00000 0.00016 0.00016 3.04438 R2 2.04806 -0.00018 0.00000 0.00009 0.00009 2.04815 R3 1.91575 0.00000 0.00000 0.00002 0.00002 1.91577 R4 1.91446 0.00000 0.00000 -0.00005 -0.00005 1.91441 R5 1.94608 -0.00001 0.00000 0.00000 0.00000 1.94608 A1 1.06865 0.00011 0.00000 -0.00097 -0.00097 1.06768 A2 2.05155 0.00005 0.00000 0.00037 0.00037 2.05193 A3 1.89462 -0.00001 0.00000 -0.00106 -0.00106 1.89356 A4 2.12746 0.00001 0.00000 0.00218 0.00218 2.12964 A5 2.11743 -0.00005 0.00000 -0.00152 -0.00152 2.11591 A6 1.98276 -0.00001 0.00000 -0.00004 -0.00004 1.98272 A7 1.72485 -0.00001 0.00000 -0.00026 -0.00026 1.72459 D1 -1.76608 -0.00002 0.00000 0.00309 0.00310 -1.76298 D2 0.20909 0.00001 0.00000 0.00522 0.00522 0.21431 D3 2.48934 0.00002 0.00000 0.00446 0.00446 2.49380 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-3.862316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045487 -0.026586 -0.012241 2 7 0 0.701014 -0.356151 1.422001 3 1 0 0.263243 0.396299 1.972193 4 1 0 -0.369022 -0.835323 0.578370 5 1 0 -0.431606 0.861757 -0.117041 6 1 0 0.738359 -0.202045 -0.730178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611018 0.000000 3 H 2.040643 1.029822 0.000000 4 H 1.083833 1.444401 1.964534 0.000000 5 H 1.013782 2.266005 2.250414 1.835101 0.000000 6 H 1.013060 2.158012 2.808301 1.827466 1.696003 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711203 0.007195 -0.030585 2 7 0 -0.891834 -0.128995 0.053681 3 1 0 -1.132468 0.870842 0.108034 4 1 0 0.154013 -0.179541 -0.941279 5 1 0 1.116539 0.913318 0.175322 6 1 0 1.126331 -0.752016 0.496254 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9334064 21.6980935 20.6672728 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7341611649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.50D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000549 -0.000067 0.000084 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=1158825. 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(RPBE1PBE) = -111.611673101 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0080 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 7 0.000045215 0.000018337 -0.000049026 2 7 -0.000006474 0.000006060 -0.000016445 3 1 -0.000006977 -0.000005886 0.000006045 4 1 -0.000028029 -0.000028233 0.000048561 5 1 -0.000002207 0.000001205 0.000014686 6 1 -0.000001527 0.000008516 -0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049026 RMS 0.000022980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058703 RMS 0.000018867 Search for a saddle point. Step number 18 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 14 15 16 17 18 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21237 R2 0.01812 0.32012 R3 -0.00043 0.00838 0.45455 R4 0.00107 0.00222 -0.00012 0.45319 R5 -0.00056 0.00500 -0.00026 -0.00016 0.42772 A1 -0.00452 0.20667 -0.00471 -0.00788 -0.00523 A2 -0.00549 -0.00071 -0.00623 0.00456 -0.00508 A3 0.00832 -0.00134 0.00022 -0.00238 0.00144 A4 0.00200 -0.04946 0.00285 0.00035 0.00382 A5 -0.00804 -0.02689 0.00231 0.00420 0.00000 A6 0.00261 -0.02378 0.00002 0.00157 0.00004 A7 0.03638 -0.00967 -0.00658 0.00109 -0.00204 D1 -0.00680 -0.00558 -0.00380 0.00523 -0.00570 D2 -0.00255 0.01294 0.00221 -0.00136 0.00070 D3 0.00738 -0.01418 -0.00354 0.00236 -0.00250 A1 A2 A3 A4 A5 A1 -0.05831 A2 -0.01392 0.11542 A3 -0.01956 -0.02027 0.12332 A4 0.01959 0.00474 0.01997 0.03084 A5 0.01220 0.01066 0.00319 -0.01906 0.03301 A6 0.00522 -0.04347 -0.04253 -0.02971 -0.03282 A7 0.00879 -0.00534 0.02346 0.00238 -0.00057 D1 0.00388 0.02903 -0.02048 -0.02829 0.02617 D2 0.00951 -0.02357 -0.00066 0.01570 0.01042 D3 -0.00882 0.00606 0.02955 -0.00759 -0.02163 A6 A7 D1 D2 D3 A6 0.07304 A7 -0.00219 0.24611 D1 -0.00406 -0.00057 0.03811 D2 -0.01208 -0.00143 -0.01016 0.02196 D3 0.01197 0.01868 -0.00518 -0.01830 0.03199 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16542 0.00273 0.06987 0.08614 0.15444 Eigenvalues --- 0.15951 0.19058 0.27711 0.41711 0.42856 Eigenvalues --- 0.45350 0.45612 Eigenvectors required to have negative eigenvalues: A1 R2 A4 A5 A6 1 0.87885 -0.40492 -0.19475 -0.09991 -0.06552 A3 A2 D1 A7 R1 1 0.06272 0.04961 -0.04904 -0.03331 0.03083 RFO step: Lambda0=1.365102083D-08 Lambda=-2.04005309D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019354 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04438 -0.00002 0.00000 -0.00006 -0.00006 3.04433 R2 2.04815 0.00006 0.00000 -0.00003 -0.00003 2.04812 R3 1.91577 0.00000 0.00000 0.00001 0.00001 1.91578 R4 1.91441 0.00000 0.00000 0.00000 0.00000 1.91441 R5 1.94608 0.00000 0.00000 0.00002 0.00002 1.94610 A1 1.06768 -0.00002 0.00000 0.00032 0.00032 1.06800 A2 2.05193 -0.00002 0.00000 -0.00016 -0.00016 2.05177 A3 1.89356 0.00001 0.00000 0.00010 0.00010 1.89366 A4 2.12964 -0.00001 0.00000 -0.00017 -0.00017 2.12947 A5 2.11591 0.00002 0.00000 0.00007 0.00007 2.11598 A6 1.98272 0.00001 0.00000 0.00001 0.00001 1.98273 A7 1.72459 0.00000 0.00000 -0.00003 -0.00003 1.72457 D1 -1.76298 0.00001 0.00000 0.00054 0.00054 -1.76244 D2 0.21431 0.00000 0.00000 0.00051 0.00051 0.21482 D3 2.49380 0.00000 0.00000 0.00047 0.00047 2.49427 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-3.374799D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.611 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0838 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0138 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0131 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0298 -DE/DX = 0.0 ! ! A1 A(2,1,4) 61.1734 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.5667 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.4931 -DE/DX = 0.0 ! ! A4 A(4,1,5) 122.0193 -DE/DX = 0.0 ! ! A5 A(4,1,6) 121.2326 -DE/DX = 0.0 ! ! A6 A(5,1,6) 113.6015 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -101.0114 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 12.279 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 142.8842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045487 -0.026586 -0.012241 2 7 0 0.701014 -0.356151 1.422001 3 1 0 0.263243 0.396299 1.972193 4 1 0 -0.369022 -0.835323 0.578370 5 1 0 -0.431606 0.861757 -0.117041 6 1 0 0.738359 -0.202045 -0.730178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611018 0.000000 3 H 2.040643 1.029822 0.000000 4 H 1.083833 1.444401 1.964534 0.000000 5 H 1.013782 2.266005 2.250414 1.835101 0.000000 6 H 1.013060 2.158012 2.808301 1.827466 1.696003 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711203 0.007195 -0.030585 2 7 0 -0.891834 -0.128995 0.053681 3 1 0 -1.132468 0.870842 0.108034 4 1 0 0.154013 -0.179541 -0.941279 5 1 0 1.116539 0.913318 0.175322 6 1 0 1.126331 -0.752016 0.496254 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9334064 21.6980935 20.6672728 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45658 -14.34422 -0.97169 -0.73795 -0.56199 Alpha occ. eigenvalues -- -0.54029 -0.37721 -0.28063 -0.17321 Alpha virt. eigenvalues -- 0.05939 0.08877 0.13365 0.16455 0.19851 Alpha virt. eigenvalues -- 0.65411 0.66602 0.68633 0.75240 0.79442 Alpha virt. eigenvalues -- 0.82613 0.88537 0.89118 0.92086 0.97853 Alpha virt. eigenvalues -- 1.14793 1.22280 1.51608 1.70148 1.78234 Alpha virt. eigenvalues -- 1.84396 2.06340 2.16791 2.26548 2.32990 Alpha virt. eigenvalues -- 2.37983 2.66879 3.62661 3.80156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.218001 -0.118849 -0.004505 0.084886 0.281564 0.291535 2 N -0.118849 7.505341 0.212026 0.130767 0.002407 -0.024926 3 H -0.004505 0.212026 0.536069 -0.009832 -0.014230 0.003985 4 H 0.084886 0.130767 -0.009832 0.356443 0.004137 0.007347 5 H 0.281564 0.002407 -0.014230 0.004137 0.377834 -0.020843 6 H 0.291535 -0.024926 0.003985 0.007347 -0.020843 0.355374 Mulliken charges: 1 1 N -0.752631 2 N -0.706767 3 H 0.276487 4 H 0.426252 5 H 0.369131 6 H 0.387528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.430280 2 N -0.430280 Electronic spatial extent (au): = 87.8953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5380 Y= 1.6353 Z= -0.0955 Tot= 3.8988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8878 YY= -11.5464 ZZ= -13.8317 XY= -1.7866 XZ= 1.2666 YZ= 0.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7992 YY= 1.5422 ZZ= -0.7430 XY= -1.7866 XZ= 1.2666 YZ= 0.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8399 YYY= 2.3832 ZZZ= -1.0098 XYY= 3.3664 XXY= 2.7549 XXZ= 2.0622 XZZ= 2.7274 YZZ= -0.0039 YYZ= 0.8450 XYZ= -0.6588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.9034 YYYY= -17.2863 ZZZZ= -16.4698 XXXY= -2.8169 XXXZ= 2.7677 YYYX= -1.4603 YYYZ= -0.1468 ZZZX= 0.9069 ZZZY= 0.0523 XXYY= -12.2729 XXZZ= -16.2826 YYZZ= -6.0150 XXYZ= -0.3536 YYXZ= 1.0797 ZZXY= -0.9642 N-N= 3.973416116495D+01 E-N=-3.403487109844D+02 KE= 1.107287290387D+02 B after Tr= -0.152185 0.044972 0.000062 Rot= 0.981173 0.033342 0.138406 -0.130502 Ang= 22.27 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.61101782 B2=1.02982247 B3=1.44440129 B4=1.01378182 B5=1.01306018 A1=98.81200244 A2=41.10072601 A3=117.56667751 A4=108.49311977 D1=101.01142832 D2=12.27895654 D3=142.88421098 1\1\GINC-COMPUTE-0-3\FTS\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\26-Apr-201 9\0\\#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\Transition State 3\\0,1\N,-0.1228138275,0.0771951136,0.05482 62532\N,0.5327130391,-0.2523699284,1.4890681565\H,0.0949423678,0.50007 958,2.0392598484\H,-0.5373222932,-0.7315421018,0.6454370198\H,-0.59990 62243,0.9655381288,-0.0499740841\H,0.570058312,-0.0982636753,-0.663110 6094\\Version=EM64L-G09RevD.01\State=1-A\HF=-111.6116731\RMSD=1.589e-0 9\RMSF=2.298e-05\Dipole=-0.8343563,0.7077361,-1.0751117\Quadrupole=-0. 9939892,0.310331,0.6836583,-0.3209293,-1.4913639,0.7317908\PG=C01 [X(H 4N2)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:44:28 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-13,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.chk" ------------------ Transition State 3 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0454868266,-0.0265857427,-0.0122409779 N,0,0.7010136932,-0.3561507847,1.4220009254 H,0,0.2632430219,0.3962987236,1.9721926173 H,0,-0.3690216391,-0.8353229581,0.5783697887 H,0,-0.4316055702,0.8617572724,-0.1170413152 H,0,0.7383589661,-0.2020445317,-0.7301778405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.611 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0138 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0131 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0298 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 61.1734 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.5667 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.4931 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 122.0193 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 121.2326 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 113.6015 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 98.812 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -101.0114 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 12.279 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 142.8842 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045487 -0.026586 -0.012241 2 7 0 0.701014 -0.356151 1.422001 3 1 0 0.263243 0.396299 1.972193 4 1 0 -0.369022 -0.835323 0.578370 5 1 0 -0.431606 0.861757 -0.117041 6 1 0 0.738359 -0.202045 -0.730178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611018 0.000000 3 H 2.040643 1.029822 0.000000 4 H 1.083833 1.444401 1.964534 0.000000 5 H 1.013782 2.266005 2.250414 1.835101 0.000000 6 H 1.013060 2.158012 2.808301 1.827466 1.696003 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 7 0 0.711203 0.007195 -0.030585 2 7 0 -0.891834 -0.128995 0.053681 3 1 0 -1.132468 0.870842 0.108034 4 1 0 0.154013 -0.179541 -0.941279 5 1 0 1.116539 0.913318 0.175322 6 1 0 1.126331 -0.752016 0.496254 --------------------------------------------------------------------- Rotational constants (GHZ): 139.9334064 21.6980935 20.6672728 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.7341611649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 38 RedAO= T EigKep= 1.50D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378671/Gau-15978.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=1158825. 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(RPBE1PBE) = -111.611673101 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1135643. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.24D-15 4.76D-09 XBig12= 1.99D+01 2.29D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-15 4.76D-09 XBig12= 2.40D+00 4.34D-01. 18 vectors produced by pass 2 Test12= 1.24D-15 4.76D-09 XBig12= 2.21D-02 3.85D-02. 18 vectors produced by pass 3 Test12= 1.24D-15 4.76D-09 XBig12= 2.95D-05 1.25D-03. 18 vectors produced by pass 4 Test12= 1.24D-15 4.76D-09 XBig12= 2.64D-08 3.73D-05. 8 vectors produced by pass 5 Test12= 1.24D-15 4.76D-09 XBig12= 1.41D-11 9.61D-07. 1 vectors produced by pass 6 Test12= 1.24D-15 4.76D-09 XBig12= 9.16D-15 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 99 with 21 vectors. Isotropic polarizability for W= 0.000000 17.30 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45658 -14.34422 -0.97169 -0.73795 -0.56199 Alpha occ. eigenvalues -- -0.54029 -0.37721 -0.28063 -0.17321 Alpha virt. eigenvalues -- 0.05939 0.08877 0.13365 0.16455 0.19851 Alpha virt. eigenvalues -- 0.65411 0.66602 0.68633 0.75240 0.79442 Alpha virt. eigenvalues -- 0.82613 0.88537 0.89118 0.92086 0.97853 Alpha virt. eigenvalues -- 1.14793 1.22280 1.51608 1.70148 1.78234 Alpha virt. eigenvalues -- 1.84396 2.06340 2.16791 2.26548 2.32990 Alpha virt. eigenvalues -- 2.37983 2.66879 3.62661 3.80156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.218001 -0.118849 -0.004505 0.084886 0.281564 0.291535 2 N -0.118849 7.505341 0.212026 0.130767 0.002407 -0.024926 3 H -0.004505 0.212026 0.536069 -0.009832 -0.014230 0.003985 4 H 0.084886 0.130767 -0.009832 0.356443 0.004137 0.007347 5 H 0.281564 0.002407 -0.014230 0.004137 0.377834 -0.020843 6 H 0.291535 -0.024926 0.003985 0.007347 -0.020843 0.355374 Mulliken charges: 1 1 N -0.752631 2 N -0.706767 3 H 0.276487 4 H 0.426252 5 H 0.369131 6 H 0.387528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.430280 2 N -0.430280 APT charges: 1 1 N -0.508134 2 N -0.340779 3 H 0.039196 4 H 0.436153 5 H 0.166473 6 H 0.207092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.301584 2 N -0.301584 Electronic spatial extent (au): = 87.8953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5380 Y= 1.6353 Z= -0.0955 Tot= 3.8988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8878 YY= -11.5464 ZZ= -13.8317 XY= -1.7866 XZ= 1.2666 YZ= 0.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7992 YY= 1.5422 ZZ= -0.7430 XY= -1.7866 XZ= 1.2666 YZ= 0.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8399 YYY= 2.3832 ZZZ= -1.0098 XYY= 3.3664 XXY= 2.7549 XXZ= 2.0622 XZZ= 2.7274 YZZ= -0.0039 YYZ= 0.8450 XYZ= -0.6588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.9034 YYYY= -17.2863 ZZZZ= -16.4698 XXXY= -2.8169 XXXZ= 2.7677 YYYX= -1.4603 YYYZ= -0.1468 ZZZX= 0.9069 ZZZY= 0.0523 XXYY= -12.2729 XXZZ= -16.2826 YYZZ= -6.0150 XXYZ= -0.3536 YYXZ= 1.0797 ZZXY= -0.9642 N-N= 3.973416116495D+01 E-N=-3.403487110127D+02 KE= 1.107287290522D+02 Exact polarizability: 23.823 -0.711 15.983 -0.147 0.402 12.090 Approx polarizability: 34.630 0.312 19.990 -1.015 0.390 14.873 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 ----1408.1584 -14.8170 -0.0018 -0.0009 0.0005 15.2080 Low frequencies --- 22.8661 287.7432 681.9595 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.7660356 2.3343939 15.9651214 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 -- -1408.1584 287.7389 681.9594 Red. masses -- 1.0657 1.1008 8.6557 Frc consts -- 1.2450 0.0537 2.3717 IR Inten -- 867.0347 38.6943 17.5274 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 -0.01 0.01 0.03 -0.02 0.52 0.04 -0.02 2 7 -0.04 0.00 0.04 -0.01 -0.02 0.07 -0.56 -0.05 0.00 3 1 0.00 0.01 0.05 0.01 0.04 -0.81 -0.12 0.09 0.10 4 1 0.97 0.01 -0.18 0.01 0.10 -0.02 0.02 0.06 0.32 5 1 0.06 -0.02 -0.10 0.01 -0.07 0.44 0.37 0.10 -0.14 6 1 0.02 -0.02 -0.08 -0.11 -0.21 -0.28 0.32 -0.02 0.00 4 5 6 A A A Frequencies -- 904.3511 952.5774 1412.1078 Red. masses -- 1.1544 1.1123 1.1416 Frc consts -- 0.5563 0.5947 1.3412 IR Inten -- 68.3042 70.5542 11.1365 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.05 0.08 -0.03 -0.04 0.07 -0.03 0.07 0.00 2 7 0.01 -0.02 -0.02 -0.02 0.02 -0.02 -0.03 -0.06 -0.01 3 1 -0.21 -0.08 -0.09 0.29 0.10 -0.14 0.92 0.15 0.07 4 1 -0.10 0.02 0.07 -0.04 0.00 0.04 -0.03 -0.13 0.03 5 1 0.74 -0.17 -0.44 -0.27 0.11 -0.16 0.18 -0.03 0.01 6 1 0.01 -0.20 -0.33 0.76 0.05 -0.42 -0.24 -0.01 0.03 7 8 9 A A A Frequencies -- 1504.7451 1597.2923 2861.1569 Red. masses -- 1.0515 1.0658 1.0568 Frc consts -- 1.4028 1.6020 5.0973 IR Inten -- 32.7943 21.7153 124.6823 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 0.01 0.05 0.01 0.04 -0.02 -0.01 -0.05 2 7 0.00 -0.03 0.02 0.02 0.00 0.00 0.02 0.00 -0.02 3 1 0.14 0.03 -0.20 0.02 0.00 0.00 0.00 -0.02 -0.01 4 1 -0.04 0.83 -0.14 0.03 0.01 0.10 0.17 0.17 0.96 5 1 0.01 0.03 -0.33 -0.47 0.31 -0.42 -0.02 -0.11 0.01 6 1 -0.03 0.14 0.30 -0.45 -0.45 -0.29 -0.02 0.10 -0.03 10 11 12 A A A Frequencies -- 3403.8788 3546.7794 3677.0349 Red. masses -- 1.0761 1.0504 1.1052 Frc consts -- 7.3461 7.7850 8.8039 IR Inten -- 40.9665 14.7908 30.8352 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.08 -0.02 2 7 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.23 -0.97 -0.06 -0.01 0.06 0.00 0.01 -0.04 -0.01 4 1 0.00 0.01 -0.01 0.01 0.02 0.10 0.00 0.00 0.00 5 1 0.02 0.06 0.01 0.27 0.66 0.14 -0.26 -0.61 -0.14 6 1 0.01 -0.01 0.01 0.26 -0.52 0.34 0.29 -0.55 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.897143 83.175105 87.323626 X 0.998902 -0.041327 0.022053 Y 0.040815 0.998897 0.023202 Z -0.022988 -0.022276 0.999488 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.71574 1.04134 0.99187 Rotational constants (GHZ): 139.93341 21.69809 20.66727 1 imaginary frequencies ignored. Zero-point vibrational energy 124588.8 (Joules/Mol) 29.77744 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 413.99 981.19 1301.16 1370.54 2031.71 (Kelvin) 2164.99 2298.14 4116.56 4897.42 5103.02 5290.43 Zero-point correction= 0.047453 (Hartree/Particle) Thermal correction to Energy= 0.050954 Thermal correction to Enthalpy= 0.051898 Thermal correction to Gibbs Free Energy= 0.024529 Sum of electronic and zero-point Energies= -111.564220 Sum of electronic and thermal Energies= -111.560719 Sum of electronic and thermal Enthalpies= -111.559775 Sum of electronic and thermal Free Energies= -111.587144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.974 9.677 57.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 19.177 Vibrational 30.197 3.716 2.102 Vibration 1 0.685 1.696 1.487 Q Log10(Q) Ln(Q) Total Bot 0.521962D-11 -11.282362 -25.978597 Total V=0 0.350451D+11 10.544627 24.279901 Vib (Bot) 0.211369D-21 -21.674959 -49.908438 Vib (Bot) 1 0.665424D+00 -0.176902 -0.407331 Vib (V=0) 0.141915D+01 0.152029 0.350061 Vib (V=0) 1 0.133234D+01 0.124615 0.286936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.346462D+04 3.539656 8.150359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000045214 0.000018337 -0.000049025 2 7 -0.000006476 0.000006060 -0.000016444 3 1 -0.000006977 -0.000005886 0.000006045 4 1 -0.000028028 -0.000028233 0.000048562 5 1 -0.000002207 0.000001205 0.000014686 6 1 -0.000001526 0.000008516 -0.000003822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049025 RMS 0.000022980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058703 RMS 0.000018867 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.14634 R2 0.07144 0.24835 R3 0.00836 -0.00304 0.46223 R4 0.01111 -0.00322 -0.00376 0.46470 R5 -0.01368 0.00094 0.00317 -0.00130 0.41216 A1 -0.02014 0.23610 -0.00637 -0.00562 -0.00575 A2 0.00487 0.00809 -0.01222 0.00107 -0.00209 A3 0.02136 -0.00018 -0.00107 -0.01044 0.00146 A4 0.00764 -0.04038 -0.00042 -0.00426 0.00286 A5 0.00861 -0.03159 -0.00484 -0.00134 -0.00170 A6 -0.01666 -0.01558 0.01090 0.00974 0.00095 A7 0.06127 -0.00275 -0.00601 0.00133 0.00575 D1 0.00060 -0.01636 -0.00443 0.00514 -0.00384 D2 0.00118 0.01086 -0.00246 -0.00219 -0.00156 D3 0.00239 -0.00450 0.00129 0.00257 -0.00064 A1 A2 A3 A4 A5 A1 -0.07677 A2 -0.02524 0.09372 A3 -0.01321 -0.02463 0.10077 A4 0.01895 0.00170 0.00980 0.02789 A5 0.01994 0.01217 -0.00289 -0.01920 0.03055 A6 0.00547 -0.02801 -0.02987 -0.01769 -0.01783 A7 0.00714 -0.01600 0.02793 0.00084 -0.00361 D1 0.00678 0.02406 -0.01943 -0.02795 0.02453 D2 0.01331 -0.01738 -0.00294 0.01085 0.00376 D3 -0.01412 0.00164 0.03049 -0.00349 -0.01384 A6 A7 D1 D2 D3 A6 0.04817 A7 -0.00447 0.24259 D1 0.00001 -0.00357 0.03289 D2 -0.00872 0.00578 -0.00710 0.01672 D3 0.00646 0.01237 -0.00464 -0.01409 0.02636 ITU= 0 Eigenvalues --- -0.22411 0.00259 0.06316 0.06637 0.08671 Eigenvalues --- 0.13045 0.13935 0.27915 0.38958 0.41350 Eigenvalues --- 0.46163 0.46829 Eigenvectors required to have negative eigenvalues: A1 R2 A4 R1 A5 1 0.83584 -0.46753 -0.16367 0.14368 -0.14028 A2 D1 A6 A7 A3 1 0.08292 -0.06243 -0.04490 -0.03551 0.02708 Angle between quadratic step and forces= 84.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018711 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04438 -0.00002 0.00000 -0.00006 -0.00006 3.04433 R2 2.04815 0.00006 0.00000 -0.00003 -0.00003 2.04812 R3 1.91577 0.00000 0.00000 0.00001 0.00001 1.91578 R4 1.91441 0.00000 0.00000 0.00000 0.00000 1.91441 R5 1.94608 0.00000 0.00000 0.00002 0.00002 1.94610 A1 1.06768 -0.00002 0.00000 0.00030 0.00030 1.06798 A2 2.05193 -0.00002 0.00000 -0.00014 -0.00014 2.05179 A3 1.89356 0.00001 0.00000 0.00009 0.00009 1.89365 A4 2.12964 -0.00001 0.00000 -0.00015 -0.00015 2.12949 A5 2.11591 0.00002 0.00000 0.00005 0.00005 2.11596 A6 1.98272 0.00001 0.00000 0.00001 0.00001 1.98273 A7 1.72459 0.00000 0.00000 -0.00002 -0.00002 1.72457 D1 -1.76298 0.00001 0.00000 0.00054 0.00054 -1.76245 D2 0.21431 0.00000 0.00000 0.00051 0.00051 0.21482 D3 2.49380 0.00000 0.00000 0.00048 0.00048 2.49428 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.243240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.611 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0838 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0138 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0131 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0298 -DE/DX = 0.0 ! ! A1 A(2,1,4) 61.1734 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.5667 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.4931 -DE/DX = 0.0 ! ! A4 A(4,1,5) 122.0193 -DE/DX = 0.0 ! ! A5 A(4,1,6) 121.2326 -DE/DX = 0.0 ! ! A6 A(5,1,6) 113.6015 -DE/DX = 0.0 ! ! A7 A(1,2,3) 98.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -101.0114 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 12.279 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 142.8842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\26-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d ) Freq\\Transition State 3\\0,1\N,0.0454868266,-0.0265857427,-0.012240 9779\N,0.7010136932,-0.3561507847,1.4220009254\H,0.2632430219,0.396298 7236,1.9721926173\H,-0.3690216391,-0.8353229581,0.5783697887\H,-0.4316 055702,0.8617572724,-0.1170413152\H,0.7383589661,-0.2020445317,-0.7301 778405\\Version=EM64L-G09RevD.01\State=1-A\HF=-111.6116731\RMSD=3.041e -10\RMSF=2.298e-05\ZeroPoint=0.0474534\Thermal=0.0509543\Dipole=-0.834 3563,0.7077361,-1.0751116\DipoleDeriv=-0.3435713,-0.0827372,-0.2048869 ,0.0904394,-0.3185439,0.4315219,-0.4348037,-0.0221269,-0.8622856,-0.51 53227,-0.3027651,-0.1066769,-0.3919731,-0.3286665,-0.2412533,0.094696, -0.003756,-0.1783491,0.0941356,0.2032927,0.0777445,0.1617326,-0.026025 2,-0.1713158,0.0213524,-0.0881609,0.0494766,0.26773,0.0579808,0.172976 9,-0.004783,0.2631828,-0.1793339,0.3133171,0.0130139,0.7775448,0.24219 53,0.0770529,-0.005423,0.0780846,0.1678268,0.066947,-0.0220439,0.06964 42,0.089397,0.2548331,0.0471758,0.0662655,0.0664995,0.2422259,0.093434 2,0.027482,0.0313857,0.1242164\Polar=13.9833369,-1.9570095,14.8586577, 2.7267216,-0.318834,23.053784\PG=C01 [X(H4N2)]\NImag=1\\0.47786950,-0. 19041279,0.61443173,-0.24625611,-0.03779787,0.42422936,-0.00894797,0.0 6893804,-0.05800473,0.11989776,0.03424542,-0.01454370,-0.05984112,-0.1 6754141,0.27887127,-0.02660335,0.04934829,-0.11836346,-0.05608674,0.13 879449,0.24377484,-0.00712150,-0.00391935,-0.02272189,-0.08893642,0.14 516058,0.09576686,0.08685411,-0.00606474,0.01209206,0.01905320,0.12883 590,-0.23849458,-0.16669759,-0.13253245,0.23188128,0.01608829,-0.02597 367,-0.02906255,0.05649875,-0.11667832,-0.13042868,-0.07037677,0.14283 795,0.16404168,-0.08584342,-0.10047922,0.10667780,-0.03757795,-0.01585 939,-0.01079086,0.00544607,0.00855938,0.00097328,0.11590007,-0.0612887 4,-0.17241595,0.08144978,-0.04052990,-0.02837307,-0.04375318,-0.009000 00,-0.00972143,0.00068346,0.11061612,0.19869586,0.04256603,0.02448553, 0.00137879,0.06162882,0.02018449,0.03288144,-0.00313020,0.00056112,-0. 00162226,-0.08635531,-0.03660852,-0.02736462,-0.13096037,0.15704964,0. 01205658,-0.00527724,0.01242035,0.00454667,0.00590848,0.00010559,0.002 31065,0.00942065,-0.00877986,-0.01515714,0.12945028,0.17557939,-0.3626 5213,0.02716384,-0.00233046,0.00204841,0.01306060,0.00252209,0.0056910 4,-0.00007081,0.01109692,-0.00476872,-0.01036731,-0.18179652,0.3602984 5,0.00418837,0.03736862,-0.05222517,-0.00996947,0.02237966,-0.00799132 ,0.00011567,-0.00126720,0.00283575,-0.00682638,0.00134839,-0.00304014, 0.00416162,-0.03307648,0.05386491,-0.24499623,0.06882368,0.20824836,0. 02084182,-0.00842555,-0.00683258,-0.00215073,0.00109633,-0.00549420,-0 .00734543,0.00898237,0.00044780,-0.00854179,-0.00507142,0.00833019,0.2 4219236,0.04794146,-0.07691201,-0.03002783,0.01262784,0.00049168,0.009 24739,-0.00223087,-0.00144836,-0.00079861,-0.01393381,0.01658331,0.001 74470,0.02100080,-0.00061705,-0.02675298,-0.06540541,0.06190243,0.2100 1679,-0.04743091,-0.22595697,0.00593337,-0.00483920,-0.01987283,0.0003 4633,0.00551252,-0.00576394,-0.00367854,-0.00311993,-0.00223321,-0.007 91838,0.00329018,0.00655597,-0.20469957,0.04658733,0.24727098\\-0.0000 4521,-0.00001834,0.00004903,0.00000648,-0.00000606,0.00001644,0.000006 98,0.00000589,-0.00000604,0.00002803,0.00002823,-0.00004856,0.00000221 ,-0.00000121,-0.00001469,0.00000153,-0.00000852,0.00000382\\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:44:40 2019.